------- FeSe.scf0 -------- --------- :ITE516:516. ITERATION --------- :NATO : 2 INDEPENDEND AND 4 TOTAL ATOMS IN UNITCELL SUBSTANCE: FeSe LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.12881 7.12881 10.43450 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 530.28024 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 80 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.31312E+00 :EFG001: EFG = 0.39467 *10**21 V / m**2 V20 TOT/SRF= 0.34180 -0.05186 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.19734 0.00000 0.00000 -0.19734 0.00000 0.00000 0.00000 -0.19734 0.00000 0.00000 -0.19734 0.00000 0.00000 0.00000 0.39467 0.00000 0.00000 0.39467 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 Se VCOUL-ZERO = 0.13069E+00 :EFG002: EFG = -4.17314 *10**21 V / m**2 V20 TOT/SRF= -3.61405 0.01034 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 2.08657 0.00000 0.00000 2.08657 0.00000 0.00000 0.00000 2.08657 0.00000 0.00000 2.08657 0.00000 0.00000 0.00000 -4.17314 0.00000 0.00000 -4.17314 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 1788.282 0.000 0.000 1788.282 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.5502937E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.5502937E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4433112E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4433112E-03 :DEN : DENSITY INTEGRALS = -6223.943508 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.65970 0.65252 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.42744 -0.65970 -0.76774 v5,v5c,v5x 0.17328 0.65252 -0.47924 :VZERY:v0,v0c,v0x -0.69292 0.00000 -0.69292 v5,v5c,v5x -0.69292 0.00000 -0.69292 :VZERX:v0,v0c,v0x 0.07546 0.75334 -0.67788 v5,v5c,v5x 0.07546 0.75334 -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)= -3.1275 E(BOTTOM)= -3.160 E(TOP)= -3.095 LOCAL ORBITAL :E0_0002: E( 0)= -1.0100 E(BOTTOM)= -1.550 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 551LOs: 54 RKM= 7.99 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5711411 -3.5711411 -3.5626683 -3.5626683 -3.5589156 :EIG00006: -3.5570346 -3.1222707 -3.1222109 -3.1217580 -3.1217371 :EIG00011: -3.1213445 -3.1213445 -3.1212965 -3.1212965 -3.1206342 :EIG00016: -3.1205909 -0.6606959 -0.5692725 -0.0391577 0.0781058 :EIG00021: 0.0949005 0.0949005 0.1505767 0.1593589 0.1593589 :EIG00026: 0.2840065 0.2868677 0.3286219 0.3444786 0.3444786 :EIG00031: 0.3777310 0.4276042 0.5278972 0.5278972 0.5881342 :EIG00036: 0.7358453 0.7980519 0.8920742 0.8920742 0.9150325 :EIG00041: 1.2866439 1.3449428 1.3577305 1.3698674 1.3754244 :EIG00046: 1.3789368 1.3789368 1.4300469 1.4677254 1.4677254 :EIG00051: 1.5869620 1.5869620 1.6773584 1.7093127 1.8901337 :EIG00056: 1.9655167 ******************************************************** :KPT : NUMBER OF K-POINTS: 819 ------- FeSe.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00022: 22 0.082193 0.146894 2.00000000 :BAN00023: 23 0.100488 0.157895 2.00000000 :BAN00024: 24 0.121309 0.179357 2.00000000 :BAN00025: 25 0.156574 0.240119 2.00000000 :BAN00026: 26 0.201529 0.287806 2.00000000 :BAN00027: 27 0.222458 0.300247 2.00000000 :BAN00028: 28 0.224693 0.328622 2.00000000 :BAN00029: 29 0.268396 0.358398 1.92525124 :BAN00030: 30 0.268415 0.358398 1.86078543 :BAN00031: 31 0.305916 0.453985 0.11789005 :BAN00032: 32 0.306181 0.455219 0.09607328 :BAN00033: 33 0.392529 0.527897 0.00000000 :BAN00034: 34 0.392529 0.527897 0.00000000 :BAN00035: 35 0.588134 0.851667 0.00000000 :BAN00036: 36 0.695055 0.862291 0.00000000 :BAN00037: 37 0.771343 0.970631 0.00000000 Energy to separate low and high energystates: -0.08916 :NLDA : NUMBER OF ELECTRONS = 60.000 :FLDA : F E R M I - ENERGY = 0.82903 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 60.000 :FER : F E R M I - ENERGY = 0.42531 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.029451 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3851 6.4412 6.1588 0.0346 2.1301 4.3110 0.0000 1.3173 1.2221 1.2511 2.3683 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0625 -0.6213 6.0476 -3.5342 0.0564 -0.6158 0.0065 -0.7518 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3227 0.0536 0.3936 0.1037 6.1024 0.2546 0.0281 0.1462 :VZZ001: EFG INSIDE SPHERE 1 = 1.584830 UP TO R = 2.38000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.658481 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.4034 2.199310.0429 0.0106 0.7473 1.4520 0.0000 2.0083 2.0079 2.0069 4.0199 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.2990 -0.5904 0.0147 -0.6849 9.9819 -3.1214 0.0002 -2.7272 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.1043 0.0817 2.1845 0.1015 0.0611 0.2127 0.0103 0.2516 :VZZ002: EFG INSIDE SPHERE 2 = -3.843685 UP TO R = 2.11000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 60.000000 :SUM : SUM OF EIGENVALUES = -103.109226480 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 76.5820394414 = 26.1062800877 sum_i Sigma_oo(i)*n(i)/2= 81.4934617702 *n/2= 81.5307801106 :EORB -0.727451524648 ------- FeSe.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.460381096 Ry :2S 001: 2S -59.385295907 Ry :2PP001: 2P* -51.087375589 Ry :2P 001: 2P -50.169965067 Ry :3S 001: 3S -6.057268298 Ry 2.ATOM Se 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 1417.560 0.000 0.000 -1417.560 :1S 002: 1S -918.026093041 Ry :2S 002: 2S -117.291879098 Ry :2PP002: 2P* -105.139460857 Ry :2P 002: 2P -102.070081218 Ry :3S 002: 3S -14.904730426 Ry :3PP002: 3P* -10.749431328 Ry :3P 002: 3P -10.317873857 Ry ------- FeSe.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.824359 0.000000 14883.045213 14888.869572 :RTO002: 2 54.285932 0.000000 39112.308042 39166.593974 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 6.6240958 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0285172 :NTO002: TOTAL CHARGE IN SPHERE 2 = 31.6580832 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 120.00000 119.99730 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 6.6171507 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0451679 :OTO002: TOTAL CHARGE IN SPHERE 2 = 31.6462568 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 120.00000 120.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0119216 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0106256 :DIS : CHARGE DISTANCE ( 0.0119216 for atom 1 spin 1) 0.0112736 :BIG check (qbig,qrms,qtot) 0.397D-02 0.798D-02 0.113D-01 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 8.77530 DISTAN 0.0019663 :CHARG: CLM CHARGE TOTAL 3.20592 DISTAN 0.0028721 :REDuction and DMIX in Broyd: 1.0777 0.2000 PRATT MIXING SCHEME WITH 0.025 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 6.6173919 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0447516 :CTO002: TOTAL CHARGE IN SPHERE 2 = 31.6465524 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 120.00000 120.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14812.651210 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 370.722 0.000 0.000 370.722 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 370.722 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 370.722000000 partial forces ------- FeSe.scf0 -------- --------- :ITE517:517. ITERATION --------- :NATO : 2 INDEPENDEND AND 4 TOTAL ATOMS IN UNITCELL SUBSTANCE: FeSe LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.12881 7.12881 10.43450 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 530.28024 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 80 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.31293E+00 :EFG001: EFG = 0.42212 *10**21 V / m**2 V20 TOT/SRF= 0.36557 -0.05199 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.21106 0.00000 0.00000 -0.21106 0.00000 0.00000 0.00000 -0.21106 0.00000 0.00000 -0.21106 0.00000 0.00000 0.00000 0.42212 0.00000 0.00000 0.42212 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 Se VCOUL-ZERO = 0.13079E+00 :EFG002: EFG = -4.16413 *10**21 V / m**2 V20 TOT/SRF= -3.60624 0.01037 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 2.08206 0.00000 0.00000 2.08206 0.00000 0.00000 0.00000 2.08206 0.00000 0.00000 2.08206 0.00000 0.00000 0.00000 -4.16413 0.00000 0.00000 -4.16413 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 1792.336 0.000 0.000 1792.336 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.5504444E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.5504444E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4432585E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4432585E-03 :DEN : DENSITY INTEGRALS = -6223.935996 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.66000 0.65276 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.42772 -0.66000 -0.76772 v5,v5c,v5x 0.17349 0.65276 -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 0.07548 0.75337 -0.67789 v5,v5c,v5x 0.07548 0.75337 -0.67789 ------- FeSe.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5675 E(BOTTOM)= -3.605 E(TOP)= -3.530 LOCAL ORBITAL :E2_0001: E( 2)= 0.2350 E(BOTTOM)= -0.010 E(TOP)= 0.480 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Se :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= 0.3000 APW+lo :E2_0002: E( 2)= -3.1250 E(BOTTOM)= -3.160 E(TOP)= -3.090 LOCAL ORBITAL :E0_0002: E( 0)= -1.0100 E(BOTTOM)= -1.550 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 551LOs: 54 RKM= 7.99 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5715446 -3.5715446 -3.5630739 -3.5630739 -3.5594313 :EIG00006: -3.5575509 -3.1220304 -3.1219709 -3.1215172 -3.1214962 :EIG00011: -3.1211080 -3.1211080 -3.1210602 -3.1210602 -3.1203981 :EIG00016: -3.1203548 -0.6606467 -0.5692167 -0.0392033 0.0779273 :EIG00021: 0.0946956 0.0946956 0.1502452 0.1592917 0.1592917 :EIG00026: 0.2836164 0.2865586 0.3282575 0.3441627 0.3441627 :EIG00031: 0.3773617 0.4276433 0.5277989 0.5277989 0.5881245 :EIG00036: 0.7357679 0.7979777 0.8920404 0.8920404 0.9149926 :EIG00041: 1.2868078 1.3449430 1.3578305 1.3700536 1.3754768 :EIG00046: 1.3788449 1.3788449 1.4300575 1.4678651 1.4678651 :EIG00051: 1.5871847 1.5871847 1.6773408 1.7093727 1.8902006 :EIG00056: 1.9661388 ******************************************************** :KPT : NUMBER OF K-POINTS: 819 ------- FeSe.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00022: 22 0.082016 0.146835 2.00000000 :BAN00023: 23 0.100352 0.157565 2.00000000 :BAN00024: 24 0.121131 0.179245 2.00000000 :BAN00025: 25 0.156284 0.239767 2.00000000 :BAN00026: 26 0.201191 0.287406 2.00000000 :BAN00027: 27 0.222182 0.300005 2.00000000 :BAN00028: 28 0.224372 0.328258 2.00000000 :BAN00029: 29 0.268014 0.358104 1.92517003 :BAN00030: 30 0.268021 0.358104 1.86120870 :BAN00031: 31 0.305500 0.453836 0.11774146 :BAN00032: 32 0.305765 0.455074 0.09587981 :BAN00033: 33 0.392181 0.527799 0.00000000 :BAN00034: 34 0.392181 0.527799 0.00000000 :BAN00035: 35 0.588124 0.851624 0.00000000 :BAN00036: 36 0.694997 0.862302 0.00000000 :BAN00037: 37 0.771331 0.970622 0.00000000 Energy to separate low and high energystates: -0.08920 :NLDA : NUMBER OF ELECTRONS = 60.000 :FLDA : F E R M I - ENERGY = 0.82873 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 60.000 :FER : F E R M I - ENERGY = 0.42501 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.031758 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3853 6.4412 6.1610 0.0346 2.1301 4.3111 0.0000 1.3179 1.2223 1.2511 2.3698 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0625 -0.6212 6.0476 -3.5346 0.0565 -0.6157 0.0065 -0.7517 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3228 0.0536 0.3935 0.1036 6.1045 0.2543 0.0281 0.1460 :VZZ001: EFG INSIDE SPHERE 1 = 1.550207 UP TO R = 2.38000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.657159 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.4033 2.198010.0429 0.0106 0.7468 1.4512 0.0000 2.0083 2.0079 2.0069 4.0199 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.2989 -0.5904 0.0148 -0.6845 9.9819 -3.1212 0.0002 -2.7266 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.1045 0.0816 2.1832 0.1014 0.0611 0.2123 0.0103 0.2513 :VZZ002: EFG INSIDE SPHERE 2 = -3.829271 UP TO R = 2.11000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 60.000000 :SUM : SUM OF EIGENVALUES = -103.114653965 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 76.5820394414 = 26.1062800877 sum_i Sigma_oo(i)*n(i)/2= 81.4934617702 *n/2= 81.5307801106 :EORB -0.727451524648 ------- FeSe.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.460917335 Ry :2S 001: 2S -59.385826832 Ry :2PP001: 2P* -51.087908232 Ry :2P 001: 2P -50.170497535 Ry :3S 001: 3S -6.057719545 Ry 2.ATOM Se 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 1419.626 0.000 0.000 -1419.626 :1S 002: 1S -918.025784432 Ry :2S 002: 2S -117.291594749 Ry :2PP002: 2P* -105.139172707 Ry :2P 002: 2P -102.069793604 Ry :3S 002: 3S -14.904484995 Ry :3PP002: 3P* -10.749186508 Ry :3P 002: 3P -10.317630001 Ry ------- FeSe.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.826384 0.000000 14883.047482 14888.873866 :RTO002: 2 54.283961 0.000000 39112.306360 39166.590321 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 6.6221232 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0308249 :NTO002: TOTAL CHARGE IN SPHERE 2 = 31.6567620 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 120.00000 119.99730 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 6.6173919 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0447516 :OTO002: TOTAL CHARGE IN SPHERE 2 = 31.6465524 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 120.00000 120.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0105182 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0091649 :DIS : CHARGE DISTANCE ( 0.0105182 for atom 1 spin 1) 0.0098415 :BIG check (qbig,qrms,qtot) 0.351D-02 0.698D-02 0.984D-02 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 8.77565 DISTAN 0.0018098 :CHARG: CLM CHARGE TOTAL 3.20591 DISTAN 0.0026381 :REDuction and DMIX in Broyd: 1.0805 0.2000 :INFO : Dynamic rescale 0.388D+01 :INFO : Number of Memory Steps 1 Skipping 0 :INFO : Reduction 0.9194 Expected 1.0000 Next 0.9188 All 0.9186 :INFO : Bounds 0.272D-01 0.200D+00 0.109D+00 0.272D-01 :DIRM : MEMORY 1/8 RESCALE 3.876 RED 0.919 PRED 1.000 NEXT 0.919 :INFO : DMIXM and Projections 0.272D-01 0.919D+00 :DIRP : |BROYD|= 0.319D-02 |PRATT|= 0.110D-02 ANGLE= 0.2 DEGREES :DIRB : |BROYD|= 0.128D-01 |PRATT|= 0.440D-02 ANGLE= 0.6 DEGREES MSEC1 MIXING SCHEME WITH 0.027 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 6.6179721 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0436582 :CTO002: TOTAL CHARGE IN SPHERE 2 = 31.6473558 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 120.00000 120.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14812.651852 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 372.710 0.000 0.000 372.710 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 372.710 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 372.710000000 partial forces ------- FeSe.scf0 -------- --------- :ITE518:518. ITERATION --------- :NATO : 2 INDEPENDEND AND 4 TOTAL ATOMS IN UNITCELL SUBSTANCE: FeSe LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.12881 7.12881 10.43450 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 530.28024 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 80 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.31242E+00 :EFG001: EFG = 0.50421 *10**21 V / m**2 V20 TOT/SRF= 0.43666 -0.05228 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.25210 0.00000 0.00000 -0.25210 0.00000 0.00000 0.00000 -0.25210 0.00000 0.00000 -0.25210 0.00000 0.00000 0.00000 0.50421 0.00000 0.00000 0.50421 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 Se VCOUL-ZERO = 0.13104E+00 :EFG002: EFG = -4.13505 *10**21 V / m**2 V20 TOT/SRF= -3.58106 0.01047 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 2.06753 0.00000 0.00000 2.06753 0.00000 0.00000 0.00000 2.06753 0.00000 0.00000 2.06753 0.00000 0.00000 0.00000 -4.13505 0.00000 0.00000 -4.13505 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 1802.566 0.000 0.000 1802.566 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.5508922E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.5508922E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4431329E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4431329E-03 :DEN : DENSITY INTEGRALS = -6223.931066 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.66078 0.65339 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.42842 -0.66078 -0.76764 v5,v5c,v5x 0.17403 0.65339 -0.47935 :VZERY:v0,v0c,v0x -0.69294 0.00000 -0.69294 v5,v5c,v5x -0.69294 0.00000 -0.69294 :VZERX:v0,v0c,v0x 0.07552 0.75345 -0.67794 v5,v5c,v5x 0.07552 0.75345 -0.67794 ------- FeSe.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5725 E(BOTTOM)= -3.610 E(TOP)= -3.535 LOCAL ORBITAL :E2_0001: E( 2)= 0.2300 E(BOTTOM)= -0.020 E(TOP)= 0.480 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Se :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= 0.3000 APW+lo :E2_0002: E( 2)= -3.1250 E(BOTTOM)= -3.160 E(TOP)= -3.090 LOCAL ORBITAL :E0_0002: E( 0)= -1.0100 E(BOTTOM)= -1.550 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 551LOs: 54 RKM= 7.99 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5724798 -3.5724798 -3.5640034 -3.5640034 -3.5607043 :EIG00006: -3.5588232 -3.1213032 -3.1212441 -3.1207886 -3.1207674 :EIG00011: -3.1203910 -3.1203910 -3.1203434 -3.1203434 -3.1196836 :EIG00016: -3.1196403 -0.6605079 -0.5690338 -0.0393016 0.0775158 :EIG00021: 0.0941986 0.0941986 0.1494644 0.1591353 0.1591353 :EIG00026: 0.2826487 0.2857988 0.3274096 0.3433942 0.3433942 :EIG00031: 0.3765002 0.4277617 0.5275564 0.5275564 0.5881067 :EIG00036: 0.7355113 0.7977378 0.8919651 0.8919651 0.9148848 :EIG00041: 1.2870140 1.3449480 1.3579935 1.3702795 1.3755199 :EIG00046: 1.3785855 1.3785855 1.4300891 1.4680882 1.4680882 :EIG00051: 1.5874911 1.5874911 1.6772989 1.7093604 1.8902914 :EIG00056: 1.9666684 ******************************************************** :KPT : NUMBER OF K-POINTS: 819 ------- FeSe.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00022: 22 0.081590 0.146706 2.00000000 :BAN00023: 23 0.099883 0.156786 2.00000000 :BAN00024: 24 0.120703 0.178975 2.00000000 :BAN00025: 25 0.156149 0.238927 2.00000000 :BAN00026: 26 0.200370 0.286415 2.00000000 :BAN00027: 27 0.221522 0.299416 2.00000000 :BAN00028: 28 0.223583 0.327410 2.00000000 :BAN00029: 29 0.267058 0.357387 1.92502472 :BAN00030: 30 0.267058 0.357387 1.86224474 :BAN00031: 31 0.304488 0.453482 0.11735935 :BAN00032: 32 0.304752 0.454730 0.09537119 :BAN00033: 33 0.391345 0.527556 0.00000000 :BAN00034: 34 0.391345 0.527556 0.00000000 :BAN00035: 35 0.588107 0.851504 0.00000000 :BAN00036: 36 0.694817 0.862300 0.00000000 :BAN00037: 37 0.771274 0.970539 0.00000000 Energy to separate low and high energystates: -0.08930 :NLDA : NUMBER OF ELECTRONS = 60.000 :FLDA : F E R M I - ENERGY = 0.82799 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 60.000 :FER : F E R M I - ENERGY = 0.42429 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.037588 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3856 6.4412 6.1665 0.0345 2.1301 4.3112 0.0000 1.3195 1.2224 1.2511 2.3735 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0626 -0.6211 6.0477 -3.5356 0.0566 -0.6154 0.0065 -0.7516 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3230 0.0533 0.3935 0.1033 6.1099 0.2534 0.0281 0.1457 :VZZ001: EFG INSIDE SPHERE 1 = 1.447507 UP TO R = 2.38000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.653722 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.4033 2.194710.0429 0.0106 0.7456 1.4491 0.0000 2.0083 2.0078 2.0068 4.0199 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.2984 -0.5902 0.0149 -0.6838 9.9818 -3.1205 0.0002 -2.7258 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.1049 0.0814 2.1798 0.1012 0.0610 0.2113 0.0103 0.2505 :VZZ002: EFG INSIDE SPHERE 2 = -3.794434 UP TO R = 2.11000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 60.000000 :SUM : SUM OF EIGENVALUES = -103.124296156 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 76.5820394414 = 26.1062800877 sum_i Sigma_oo(i)*n(i)/2= 81.4934617702 *n/2= 81.5307801106 :EORB -0.727451524648 ------- FeSe.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.462081411 Ry :2S 001: 2S -59.387002373 Ry :2PP001: 2P* -51.089083486 Ry :2P 001: 2P -50.171672783 Ry :3S 001: 3S -6.058790219 Ry 2.ATOM Se 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 1424.753 0.000 0.000 -1424.753 :1S 002: 1S -918.024759219 Ry :2S 002: 2S -117.290652093 Ry :2PP002: 2P* -105.138214828 Ry :2P 002: 2P -102.068837854 Ry :3S 002: 3S -14.903746292 Ry :3PP002: 3P* -10.748450956 Ry :3P 002: 3P -10.316897943 Ry ------- FeSe.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.831682 0.000000 14883.051319 14888.883001 :RTO002: 2 54.277606 0.000000 39112.298923 39166.576529 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 6.6173384 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0366553 :NTO002: TOTAL CHARGE IN SPHERE 2 = 31.6533241 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 120.00000 119.99730 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 6.6179721 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0436582 :OTO002: TOTAL CHARGE IN SPHERE 2 = 31.6473558 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 120.00000 120.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0073941 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0054192 :DIS : CHARGE DISTANCE ( 0.0073941 for atom 1 spin 1) 0.0064066 :BIG check (qbig,qrms,qtot) 0.246D-02 0.458D-02 0.641D-02 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 8.77657 DISTAN 0.0014233 :CHARG: CLM CHARGE TOTAL 3.20589 DISTAN 0.0021173 :REDuction and DMIX in Broyd: 1.0873 0.2000 :INFO : Dynamic rescale 0.389D+01 :INFO : Number of Memory Steps 2 Skipping 0 :INFO : Reduction 0.7946 Expected 0.9188 Next 0.9251 All 0.8016 :INFO : Bounds 0.340D-01 0.200D+00 0.108D+00 0.340D-01 :DIRM : MEMORY 2/8 RESCALE 3.889 RED 0.795 PRED 0.919 NEXT 0.925 :INFO : DMIXM and Projections 0.340D-01 0.925D+00 :DIRP : |BROYD|= 0.340D-02 |PRATT|= 0.108D-02 ANGLE= 4.2 DEGREES :DIRB : |BROYD|= 0.136D-01 |PRATT|= 0.440D-02 ANGLE= 7.5 DEGREES MSEC1 MIXING SCHEME WITH 0.034 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 6.6183462 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0427488 :CTO002: TOTAL CHARGE IN SPHERE 2 = 31.6480781 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 120.00000 120.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14812.653206 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 377.813 0.000 0.000 377.813 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 0.000 377.813 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 377.813000000 partial forces ------- FeSe.scf0 -------- --------- :ITE519:519. ITERATION --------- :NATO : 2 INDEPENDEND AND 4 TOTAL ATOMS IN UNITCELL SUBSTANCE: FeSe LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.12881 7.12881 10.43450 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 530.28024 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 80 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.31198E+00 :EFG001: EFG = 0.59421 *10**21 V / m**2 V20 TOT/SRF= 0.51460 -0.05246 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.29710 0.00000 0.00000 -0.29710 0.00000 0.00000 0.00000 -0.29710 0.00000 0.00000 -0.29710 0.00000 0.00000 0.00000 0.59421 0.00000 0.00000 0.59421 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 Se VCOUL-ZERO = 0.13126E+00 :EFG002: EFG = -4.09868 *10**21 V / m**2 V20 TOT/SRF= -3.54957 0.01056 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 2.04934 0.00000 0.00000 2.04934 0.00000 0.00000 0.00000 2.04934 0.00000 0.00000 2.04934 0.00000 0.00000 0.00000 -4.09868 0.00000 0.00000 -4.09868 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 1810.140 0.000 0.000 1810.140 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.5514867E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.5514867E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4430432E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4430432E-03 :DEN : DENSITY INTEGRALS = -6223.936240 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.66139 0.65392 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.42895 -0.66139 -0.76756 v5,v5c,v5x 0.17449 0.65392 -0.47943 :VZERY:v0,v0c,v0x -0.69295 0.00000 -0.69295 v5,v5c,v5x -0.69295 0.00000 -0.69295 :VZERX:v0,v0c,v0x 0.07555 0.75352 -0.67798 v5,v5c,v5x 0.07555 0.75352 -0.67798 ------- FeSe.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5725 E(BOTTOM)= -3.610 E(TOP)= -3.535 LOCAL ORBITAL :E2_0001: E( 2)= 0.2300 E(BOTTOM)= -0.020 E(TOP)= 0.480 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Se :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= 0.3000 APW+lo :E2_0002: E( 2)= -3.1250 E(BOTTOM)= -3.160 E(TOP)= -3.090 LOCAL ORBITAL :E0_0002: E( 0)= -1.0100 E(BOTTOM)= -1.550 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 551LOs: 54 RKM= 7.99 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5730782 -3.5730782 -3.5646042 -3.5646042 -3.5616891 :EIG00006: -3.5598090 -3.1206804 -3.1206216 -3.1201644 -3.1201432 :EIG00011: -3.1197800 -3.1197800 -3.1197322 -3.1197322 -3.1190760 :EIG00016: -3.1190326 -0.6603819 -0.5688574 -0.0393614 0.0772564 :EIG00021: 0.0938369 0.0938369 0.1489532 0.1590332 0.1590332 :EIG00026: 0.2819081 0.2852258 0.3268721 0.3428367 0.3428367 :EIG00031: 0.3759562 0.4278848 0.5273950 0.5273950 0.5881007 :EIG00036: 0.7353096 0.7975230 0.8919244 0.8919244 0.9147894 :EIG00041: 1.2870767 1.3449613 1.3580804 1.3703457 1.3755135 :EIG00046: 1.3783697 1.3783697 1.4301172 1.4682052 1.4682052 :EIG00051: 1.5876125 1.5876125 1.6772730 1.7092672 1.8903268 :EIG00056: 1.9665736 ******************************************************** :KPT : NUMBER OF K-POINTS: 819 ------- FeSe.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00022: 22 0.081282 0.146639 2.00000000 :BAN00023: 23 0.099532 0.156273 2.00000000 :BAN00024: 24 0.120406 0.178786 2.00000000 :BAN00025: 25 0.156063 0.238355 2.00000000 :BAN00026: 26 0.199775 0.285657 2.00000000 :BAN00027: 27 0.221067 0.298977 2.00000000 :BAN00028: 28 0.222996 0.326872 2.00000000 :BAN00029: 29 0.266348 0.356866 1.92501298 :BAN00030: 30 0.266348 0.356866 1.86300224 :BAN00031: 31 0.303748 0.453248 0.11704412 :BAN00032: 32 0.304011 0.454503 0.09494066 :BAN00033: 33 0.390759 0.527395 0.00000000 :BAN00034: 34 0.390759 0.527395 0.00000000 :BAN00035: 35 0.588101 0.851409 0.00000000 :BAN00036: 36 0.694674 0.862299 0.00000000 :BAN00037: 37 0.771236 0.970462 0.00000000 Energy to separate low and high energystates: -0.08936 :NLDA : NUMBER OF ELECTRONS = 60.000 :FLDA : F E R M I - ENERGY = 0.82747 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 60.000 :FER : F E R M I - ENERGY = 0.42379 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.042003 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3858 6.4413 6.1706 0.0345 2.1300 4.3113 0.0000 1.3209 1.2222 1.2508 2.3766 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0627 -0.6209 6.0478 -3.5363 0.0567 -0.6152 0.0065 -0.7514 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3231 0.0532 0.3935 0.1030 6.1139 0.2528 0.0281 0.1455 :VZZ001: EFG INSIDE SPHERE 1 = 1.335645 UP TO R = 2.38000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.651028 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.4032 2.192110.0428 0.0106 0.7446 1.4475 0.0000 2.0082 2.0078 2.0068 4.0200 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.2980 -0.5900 0.0150 -0.6832 9.9818 -3.1199 0.0002 -2.7248 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.1052 0.0812 2.1771 0.1010 0.0610 0.2106 0.0103 0.2499 :VZZ002: EFG INSIDE SPHERE 2 = -3.769402 UP TO R = 2.11000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 60.000000 :SUM : SUM OF EIGENVALUES = -103.128570360 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 76.5820394414 = 26.1062800877 sum_i Sigma_oo(i)*n(i)/2= 81.4934617702 *n/2= 81.5307801106 :EORB -0.727451524648 ------- FeSe.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.462840422 Ry :2S 001: 2S -59.387740121 Ry :2PP001: 2P* -51.089822917 Ry :2P 001: 2P -50.172412074 Ry :3S 001: 3S -6.059524863 Ry 2.ATOM Se 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 1428.353 0.000 0.000 -1428.353 :1S 002: 1S -918.023902695 Ry :2S 002: 2S -117.289863320 Ry :2PP002: 2P* -105.137413840 Ry :2P 002: 2P -102.068038576 Ry :3S 002: 3S -14.903116133 Ry :3PP002: 3P* -10.747822531 Ry :3P 002: 3P -10.316273107 Ry ------- FeSe.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.836127 0.000000 14883.053173 14888.889300 :RTO002: 2 54.271639 0.000000 39112.292920 39166.564559 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 6.6138966 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0410706 :NTO002: TOTAL CHARGE IN SPHERE 2 = 31.6506299 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 120.00000 119.99730 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 6.6183462 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0427488 :OTO002: TOTAL CHARGE IN SPHERE 2 = 31.6480781 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 120.00000 120.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0068554 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0024347 :DIS : CHARGE DISTANCE ( 0.0068554 for atom 1 spin 1) 0.0046450 :BIG check (qbig,qrms,qtot) 0.229D-02 0.364D-02 0.465D-02 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 8.77733 DISTAN 0.0011301 :CHARG: CLM CHARGE TOTAL 3.20586 DISTAN 0.0019138 :REDuction and DMIX in Broyd: 1.0908 0.2000 :INFO : Dynamic rescale 0.396D+01 :INFO : Number of Memory Steps 3 Skipping 0 :INFO : Reduction 0.8507 Expected 0.9251 Next 0.9571 All 0.8974 :INFO : Bounds 0.378D-01 0.200D+00 0.104D+00 0.378D-01 :DIRM : MEMORY 3/8 RESCALE 3.955 RED 0.851 PRED 0.925 NEXT 0.957 :INFO : DMIXM and Projections 0.378D-01 0.957D+00 :DIRP : |BROYD|= 0.288D-02 |PRATT|= 0.973D-03 ANGLE= 1.5 DEGREES :DIRB : |BROYD|= 0.128D-01 |PRATT|= 0.440D-02 ANGLE= 3.2 DEGREES MSEC1 MIXING SCHEME WITH 0.038 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 6.6181948 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0425103 :CTO002: TOTAL CHARGE IN SPHERE 2 = 31.6483924 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 120.00000 120.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14812.654239 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 381.787 0.000 0.000 381.787 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 0.000 381.787 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 381.787000000 partial forces ------- FeSe.scf0 -------- --------- :ITE520:520. ITERATION --------- :NATO : 2 INDEPENDEND AND 4 TOTAL ATOMS IN UNITCELL SUBSTANCE: FeSe LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.12881 7.12881 10.43450 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 530.28024 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 80 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.31181E+00 :EFG001: EFG = 0.66821 *10**21 V / m**2 V20 TOT/SRF= 0.57869 -0.05234 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.33410 0.00000 0.00000 -0.33410 0.00000 0.00000 0.00000 -0.33410 0.00000 0.00000 -0.33410 0.00000 0.00000 0.00000 0.66821 0.00000 0.00000 0.66821 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 Se VCOUL-ZERO = 0.13134E+00 :EFG002: EFG = -4.05912 *10**21 V / m**2 V20 TOT/SRF= -3.51530 0.01062 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 2.02956 0.00000 0.00000 2.02956 0.00000 0.00000 0.00000 2.02956 0.00000 0.00000 2.02956 0.00000 0.00000 0.00000 -4.05912 0.00000 0.00000 -4.05912 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 1809.712 0.000 0.000 1809.712 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.5520610E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.5520610E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4430428E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4430428E-03 :DEN : DENSITY INTEGRALS = -6223.963302 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.66145 0.65406 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.42893 -0.66145 -0.76749 v5,v5c,v5x 0.17460 0.65406 -0.47946 :VZERY:v0,v0c,v0x -0.69294 0.00000 -0.69294 v5,v5c,v5x -0.69294 0.00000 -0.69294 :VZERX:v0,v0c,v0x 0.07555 0.75355 -0.67800 v5,v5c,v5x 0.07555 0.75355 -0.67800 ------- FeSe.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5725 E(BOTTOM)= -3.610 E(TOP)= -3.535 LOCAL ORBITAL :E2_0001: E( 2)= 0.2300 E(BOTTOM)= -0.020 E(TOP)= 0.480 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Se :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= 0.3000 APW+lo :E2_0002: E( 2)= -3.1250 E(BOTTOM)= -3.160 E(TOP)= -3.090 LOCAL ORBITAL :E0_0002: E( 0)= -1.0100 E(BOTTOM)= -1.550 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 551LOs: 54 RKM= 7.99 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5727455 -3.5727455 -3.5642685 -3.5642685 -3.5617006 :EIG00006: -3.5598202 -3.1204969 -3.1204381 -3.1199799 -3.1199586 :EIG00011: -3.1196077 -3.1196077 -3.1195599 -3.1195599 -3.1189078 :EIG00016: -3.1188644 -0.6603255 -0.5687837 -0.0393284 0.0774009 :EIG00021: 0.0938866 0.0938866 0.1491822 0.1590873 0.1590873 :EIG00026: 0.2819092 0.2852494 0.3271801 0.3429227 0.3429227 :EIG00031: 0.3762856 0.4279848 0.5275075 0.5275075 0.5881190 :EIG00036: 0.7354279 0.7975181 0.8919651 0.8919651 0.9147561 :EIG00041: 1.2871383 1.3449893 1.3581209 1.3704281 1.3755384 :EIG00046: 1.3783493 1.3783493 1.4301272 1.4682653 1.4682653 :EIG00051: 1.5876927 1.5876927 1.6772910 1.7092725 1.8903551 :EIG00056: 1.9666831 ******************************************************** :KPT : NUMBER OF K-POINTS: 819 ------- FeSe.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00022: 22 0.081333 0.146730 2.00000000 :BAN00023: 23 0.099606 0.156496 2.00000000 :BAN00024: 24 0.120491 0.178839 2.00000000 :BAN00025: 25 0.156118 0.238545 2.00000000 :BAN00026: 26 0.199863 0.285658 2.00000000 :BAN00027: 27 0.221202 0.299011 2.00000000 :BAN00028: 28 0.223038 0.327180 2.00000000 :BAN00029: 29 0.266420 0.356945 1.92525069 :BAN00030: 30 0.266420 0.356945 1.86294360 :BAN00031: 31 0.303844 0.453374 0.11698350 :BAN00032: 32 0.304108 0.454627 0.09482704 :BAN00033: 33 0.390924 0.527508 0.00000000 :BAN00034: 34 0.390924 0.527508 0.00000000 :BAN00035: 35 0.588119 0.851421 0.00000000 :BAN00036: 36 0.694741 0.862361 0.00000000 :BAN00037: 37 0.771315 0.970533 0.00000000 Energy to separate low and high energystates: -0.08933 :NLDA : NUMBER OF ELECTRONS = 60.000 :FLDA : F E R M I - ENERGY = 0.82761 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 60.000 :FER : F E R M I - ENERGY = 0.42394 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.041629 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3859 6.4415 6.1700 0.0345 2.1301 4.3114 0.0000 1.3215 1.2212 1.2500 2.3772 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0627 -0.6209 6.0478 -3.5360 0.0567 -0.6151 0.0065 -0.7513 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3232 0.0533 0.3936 0.1031 6.1133 0.2530 0.0281 0.1456 :VZZ001: EFG INSIDE SPHERE 1 = 1.243251 UP TO R = 2.38000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.650949 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.4032 2.192010.0429 0.0106 0.7446 1.4474 0.0000 2.0083 2.0078 2.0068 4.0200 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.2979 -0.5900 0.0150 -0.6830 9.9818 -3.1197 0.0002 -2.7243 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.1053 0.0812 2.1770 0.1011 0.0610 0.2107 0.0103 0.2501 :VZZ002: EFG INSIDE SPHERE 2 = -3.776019 UP TO R = 2.11000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 60.000000 :SUM : SUM OF EIGENVALUES = -103.119897778 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 76.5820394414 = 26.1062800877 sum_i Sigma_oo(i)*n(i)/2= 81.4934617702 *n/2= 81.5307801106 :EORB -0.727451524648 ------- FeSe.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.462289611 Ry :2S 001: 2S -59.387186326 Ry :2PP001: 2P* -51.089263479 Ry :2P 001: 2P -50.171853244 Ry :3S 001: 3S -6.059283919 Ry 2.ATOM Se 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 1427.604 0.000 0.000 -1427.604 :1S 002: 1S -918.023720114 Ry :2S 002: 2S -117.289691506 Ry :2PP002: 2P* -105.137241137 Ry :2P 002: 2P -102.067866002 Ry :3S 002: 3S -14.902936374 Ry :3PP002: 3P* -10.747643117 Ry :3P 002: 3P -10.316093667 Ry ------- FeSe.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.837443 0.000000 14883.047888 14888.885331 :RTO002: 2 54.269494 0.000000 39112.292462 39166.561956 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 6.6148012 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0406963 :NTO002: TOTAL CHARGE IN SPHERE 2 = 31.6505517 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 120.00000 119.99730 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 6.6181948 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0425103 :OTO002: TOTAL CHARGE IN SPHERE 2 = 31.6483924 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 120.00000 120.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0052435 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0021034 :DIS : CHARGE DISTANCE ( 0.0052435 for atom 1 spin 1) 0.0036734 :BIG check (qbig,qrms,qtot) 0.175D-02 0.282D-02 0.367D-02 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 8.77746 DISTAN 0.0009801 :CHARG: CLM CHARGE TOTAL 3.20584 DISTAN 0.0016084 :REDuction and DMIX in Broyd: 1.0927 0.2000 :INFO : Dynamic rescale 0.398D+01 :INFO : Number of Memory Steps 4 Skipping 0 :INFO : Reduction 0.8540 Expected 0.9571 Next 0.3923 All 0.8418 :INFO : Bounds 0.449D-01 0.200D+00 0.255D+00 0.449D-01 :DIRM : MEMORY 4/8 RESCALE 3.985 RED 0.854 PRED 0.957 NEXT 0.392 :INFO : DMIXM and Projections 0.449D-01 0.392D+00 :DIRP : |BROYD|= 0.154D-01 |PRATT|= 0.101D-02 ANGLE= 4.0 DEGREES :DIRB : |BROYD|= 0.662D-01 |PRATT|= 0.440D-02 ANGLE= 3.3 DEGREES MSEC1 MIXING SCHEME WITH 0.045 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 6.6177852 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0409361 :CTO002: TOTAL CHARGE IN SPHERE 2 = 31.6501713 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 120.00000 120.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14812.654177 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 382.108 0.000 0.000 382.108 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 0.000 382.108 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 382.108000000 partial forces ------- FeSe.scf0 -------- --------- :ITE521:521. ITERATION --------- :NATO : 2 INDEPENDEND AND 4 TOTAL ATOMS IN UNITCELL SUBSTANCE: FeSe LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.12881 7.12881 10.43450 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 530.28024 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 80 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.31085E+00 :EFG001: EFG = 1.04259 *10**21 V / m**2 V20 TOT/SRF= 0.90291 -0.05185 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.52130 0.00000 0.00000 -0.52130 0.00000 0.00000 0.00000 -0.52130 0.00000 0.00000 -0.52130 0.00000 0.00000 0.00000 1.04259 0.00000 0.00000 1.04259 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 Se VCOUL-ZERO = 0.13178E+00 :EFG002: EFG = -3.85220 *10**21 V / m**2 V20 TOT/SRF= -3.33611 0.01098 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 1.92610 0.00000 0.00000 1.92610 0.00000 0.00000 0.00000 1.92610 0.00000 0.00000 1.92610 0.00000 0.00000 0.00000 -3.85220 0.00000 0.00000 -3.85220 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 1809.664 0.000 0.000 1809.664 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.5550524E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.5550524E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4430547E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4430547E-03 :DEN : DENSITY INTEGRALS = -6224.084302 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.66201 0.65496 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.42912 -0.66201 -0.76710 v5,v5c,v5x 0.17530 0.65496 -0.47966 :VZERY:v0,v0c,v0x -0.69292 0.00000 -0.69292 v5,v5c,v5x -0.69292 0.00000 -0.69292 :VZERX:v0,v0c,v0x 0.07560 0.75372 -0.67813 v5,v5c,v5x 0.07560 0.75372 -0.67813 ------- FeSe.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5725 E(BOTTOM)= -3.610 E(TOP)= -3.535 LOCAL ORBITAL :E2_0001: E( 2)= 0.2300 E(BOTTOM)= -0.020 E(TOP)= 0.480 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Se :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= 0.3000 APW+lo :E2_0002: E( 2)= -3.1250 E(BOTTOM)= -3.160 E(TOP)= -3.090 LOCAL ORBITAL :E0_0002: E( 0)= -1.0100 E(BOTTOM)= -1.550 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 551LOs: 54 RKM= 7.99 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5715570 -3.5715570 -3.5630679 -3.5630679 -3.5622682 :EIG00006: -3.5603869 -3.1193825 -3.1193240 -3.1188601 -3.1188388 :EIG00011: -3.1185533 -3.1185533 -3.1185057 -3.1185057 -3.1178752 :EIG00016: -3.1178317 -0.6600066 -0.5683618 -0.0392156 0.0779181 :EIG00021: 0.0939261 0.0939261 0.1499554 0.1592799 0.1592799 :EIG00026: 0.2815268 0.2850518 0.3282912 0.3430222 0.3430222 :EIG00031: 0.3774898 0.4284868 0.5279266 0.5279266 0.5882041 :EIG00036: 0.7358632 0.7973820 0.8921280 0.8921280 0.9145574 :EIG00041: 1.2874330 1.3451148 1.3583445 1.3708314 1.3756461 :EIG00046: 1.3781548 1.3781548 1.4301916 1.4685925 1.4685925 :EIG00051: 1.5881091 1.5881091 1.6773701 1.7092524 1.8905069 :EIG00056: 1.9671254 ******************************************************** :KPT : NUMBER OF K-POINTS: 819 ------- FeSe.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00022: 22 0.081403 0.147107 2.00000000 :BAN00023: 23 0.099760 0.157240 2.00000000 :BAN00024: 24 0.120720 0.178985 2.00000000 :BAN00025: 25 0.156322 0.239111 2.00000000 :BAN00026: 26 0.199947 0.285267 2.00000000 :BAN00027: 27 0.221570 0.298926 2.00000000 :BAN00028: 28 0.222927 0.328291 1.99906613 :BAN00029: 29 0.266385 0.357034 1.92642278 :BAN00030: 30 0.266385 0.357034 1.86344125 :BAN00031: 31 0.303897 0.453815 0.11679891 :BAN00032: 32 0.304160 0.455062 0.09427093 :BAN00033: 33 0.391361 0.527927 0.00000000 :BAN00034: 34 0.391361 0.527927 0.00000000 :BAN00035: 35 0.588204 0.851429 0.00000000 :BAN00036: 36 0.694970 0.862633 0.00000000 :BAN00037: 37 0.771646 0.970814 0.00000000 Energy to separate low and high energystates: -0.08922 :NLDA : NUMBER OF ELECTRONS = 60.000 :FLDA : F E R M I - ENERGY = 0.82802 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 60.000 :FER : F E R M I - ENERGY = 0.42435 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.042209 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3863 6.4421 6.1695 0.0346 2.1302 4.3118 0.0000 1.3250 1.2167 1.2463 2.3815 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0629 -0.6205 6.0479 -3.5354 0.0568 -0.6147 0.0065 -0.7509 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3234 0.0535 0.3942 0.1033 6.1128 0.2532 0.0281 0.1459 :VZZ001: EFG INSIDE SPHERE 1 = 0.770399 UP TO R = 2.38000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.649235 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.4030 2.190310.0430 0.0106 0.7441 1.4462 0.0000 2.0083 2.0078 2.0069 4.0200 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.2973 -0.5896 0.0151 -0.6821 9.9818 -3.1186 0.0002 -2.7217 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.1057 0.0814 2.1752 0.1013 0.0612 0.2107 0.0104 0.2503 :VZZ002: EFG INSIDE SPHERE 2 = -3.794999 UP TO R = 2.11000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 60.000000 :SUM : SUM OF EIGENVALUES = -103.083820528 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 76.5820394414 = 26.1062800877 sum_i Sigma_oo(i)*n(i)/2= 81.4934617702 *n/2= 81.5307801106 :EORB -0.727451524648 ------- FeSe.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.460260515 Ry :2S 001: 2S -59.385108309 Ry :2PP001: 2P* -51.087164390 Ry :2P 001: 2P -50.169756506 Ry :3S 001: 3S -6.058582195 Ry 2.ATOM Se 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 1424.835 0.000 0.000 -1424.835 :1S 002: 1S -918.022529636 Ry :2S 002: 2S -117.288575520 Ry :2PP002: 2P* -105.136116611 Ry :2P 002: 2P -102.066742690 Ry :3S 002: 3S -14.901839334 Ry :3PP002: 3P* -10.746548279 Ry :3P 002: 3P -10.314999958 Ry ------- FeSe.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.845643 0.000000 14883.026001 14888.871644 :RTO002: 2 54.256786 0.000000 39112.288116 39166.544902 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 6.6170702 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0412756 :NTO002: TOTAL CHARGE IN SPHERE 2 = 31.6488369 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 120.00000 119.99730 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 6.6177852 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0409361 :OTO002: TOTAL CHARGE IN SPHERE 2 = 31.6501713 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 120.00000 120.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0025507 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0012081 :DIS : CHARGE DISTANCE ( 0.0025507 for atom 1 spin 1) 0.0018794 :BIG check (qbig,qrms,qtot) 0.850D-03 0.141D-02 0.188D-02 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 8.77831 DISTAN 0.0003772 :CHARG: CLM CHARGE TOTAL 3.20574 DISTAN 0.0007323 :REDuction and DMIX in Broyd: 1.0962 0.2000 :INFO : Dynamic rescale 0.405D+01 :INFO : Number of Memory Steps 5 Skipping 0 :INFO : Reduction 0.4215 Expected 0.3923 Next 0.7996 All 0.4517 :INFO : Bounds 0.899D-01 0.200D+00 0.125D+00 0.899D-01 :DIRM : MEMORY 5/8 RESCALE 4.055 RED 0.422 PRED 0.392 NEXT 0.800 :INFO : DMIXM and Projections 0.899D-01 0.800D+00 :DIRP : |BROYD|= 0.979D-03 |PRATT|= 0.791D-03 ANGLE= 13.1 DEGREES :DIRB : |BROYD|= 0.413D-02 |PRATT|= 0.398D-02 ANGLE= 26.7 DEGREES MSEC1 MIXING SCHEME WITH 0.090 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 6.6179674 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0409535 :CTO002: TOTAL CHARGE IN SPHERE 2 = 31.6500628 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 120.00000 120.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14812.654466 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 384.829 0.000 0.000 384.829 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 384.829 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 384.829000000 partial forces ------- FeSe.scf0 -------- --------- :ITE522:522. ITERATION --------- :NATO : 2 INDEPENDEND AND 4 TOTAL ATOMS IN UNITCELL SUBSTANCE: FeSe LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.12881 7.12881 10.43450 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 530.28024 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 80 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.31092E+00 :EFG001: EFG = 1.01268 *10**21 V / m**2 V20 TOT/SRF= 0.87701 -0.05181 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.50634 0.00000 0.00000 -0.50634 0.00000 0.00000 0.00000 -0.50634 0.00000 0.00000 -0.50634 0.00000 0.00000 0.00000 1.01268 0.00000 0.00000 1.01268 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 Se VCOUL-ZERO = 0.13176E+00 :EFG002: EFG = -3.84038 *10**21 V / m**2 V20 TOT/SRF= -3.32586 0.01104 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 1.92019 0.00000 0.00000 1.92019 0.00000 0.00000 0.00000 1.92019 0.00000 0.00000 1.92019 0.00000 0.00000 0.00000 -3.84038 0.00000 0.00000 -3.84038 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 1805.281 0.000 0.000 1805.281 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.5550315E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.5550315E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4430532E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4430532E-03 :DEN : DENSITY INTEGRALS = -6224.074030 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.66199 0.65487 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.42908 -0.66199 -0.76709 v5,v5c,v5x 0.17521 0.65487 -0.47966 :VZERY:v0,v0c,v0x -0.69293 0.00000 -0.69293 v5,v5c,v5x -0.69293 0.00000 -0.69293 :VZERX:v0,v0c,v0x 0.07560 0.75374 -0.67814 v5,v5c,v5x 0.07560 0.75374 -0.67814 ------- FeSe.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5725 E(BOTTOM)= -3.610 E(TOP)= -3.535 LOCAL ORBITAL :E2_0001: E( 2)= 0.2300 E(BOTTOM)= -0.020 E(TOP)= 0.480 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Se :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= 0.3000 APW+lo :E2_0002: E( 2)= -3.1250 E(BOTTOM)= -3.160 E(TOP)= -3.090 LOCAL ORBITAL :E0_0002: E( 0)= -1.0100 E(BOTTOM)= -1.550 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 551LOs: 54 RKM= 7.99 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5715861 -3.5715861 -3.5630976 -3.5630976 -3.5622301 :EIG00006: -3.5603489 -3.1194991 -3.1194406 -3.1189766 -3.1189553 :EIG00011: -3.1186743 -3.1186743 -3.1186267 -3.1186267 -3.1179977 :EIG00016: -3.1179543 -0.6600210 -0.5683835 -0.0392282 0.0779075 :EIG00021: 0.0939418 0.0939418 0.1499521 0.1592808 0.1592808 :EIG00026: 0.2815513 0.2850574 0.3282668 0.3430357 0.3430357 :EIG00031: 0.3774626 0.4284404 0.5279081 0.5279081 0.5882124 :EIG00036: 0.7358647 0.7973873 0.8921219 0.8921219 0.9145677 :EIG00041: 1.2873909 1.3450925 1.3583243 1.3708103 1.3756387 :EIG00046: 1.3781850 1.3781850 1.4301981 1.4685687 1.4685687 :EIG00051: 1.5880747 1.5880747 1.6773914 1.7092628 1.8905124 :EIG00056: 1.9671060 ******************************************************** :KPT : NUMBER OF K-POINTS: 819 ------- FeSe.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00022: 22 0.081414 0.147099 2.00000000 :BAN00023: 23 0.099772 0.157238 2.00000000 :BAN00024: 24 0.120728 0.178993 2.00000000 :BAN00025: 25 0.156322 0.239114 2.00000000 :BAN00026: 26 0.199959 0.285292 2.00000000 :BAN00027: 27 0.221578 0.298919 2.00000000 :BAN00028: 28 0.222958 0.328267 1.99920172 :BAN00029: 29 0.266401 0.357049 1.92636745 :BAN00030: 30 0.266401 0.357049 1.86333639 :BAN00031: 31 0.303919 0.453793 0.11680121 :BAN00032: 32 0.304183 0.455040 0.09429321 :BAN00033: 33 0.391353 0.527908 0.00000000 :BAN00034: 34 0.391353 0.527908 0.00000000 :BAN00035: 35 0.588212 0.851440 0.00000000 :BAN00036: 36 0.694971 0.862615 0.00000000 :BAN00037: 37 0.771621 0.970799 0.00000000 Energy to separate low and high energystates: -0.08923 :NLDA : NUMBER OF ELECTRONS = 60.000 :FLDA : F E R M I - ENERGY = 0.82801 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 60.000 :FER : F E R M I - ENERGY = 0.42434 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.042000 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3863 6.4420 6.1694 0.0346 2.1302 4.3118 0.0000 1.3249 1.2168 1.2465 2.3812 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0629 -0.6205 6.0479 -3.5354 0.0568 -0.6147 0.0065 -0.7510 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3234 0.0535 0.3941 0.1033 6.1127 0.2532 0.0281 0.1459 :VZZ001: EFG INSIDE SPHERE 1 = 0.789697 UP TO R = 2.38000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.649440 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.4030 2.190510.0430 0.0106 0.7442 1.4463 0.0000 2.0083 2.0078 2.0069 4.0200 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.2974 -0.5896 0.0151 -0.6822 9.9818 -3.1187 0.0002 -2.7217 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.1056 0.0814 2.1754 0.1013 0.0612 0.2107 0.0104 0.2503 :VZZ002: EFG INSIDE SPHERE 2 = -3.799375 UP TO R = 2.11000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 60.000000 :SUM : SUM OF EIGENVALUES = -103.086339902 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 76.5820394414 = 26.1062800877 sum_i Sigma_oo(i)*n(i)/2= 81.4934617702 *n/2= 81.5307801106 :EORB -0.727451524648 ------- FeSe.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.460391717 Ry :2S 001: 2S -59.385211080 Ry :2PP001: 2P* -51.087272407 Ry :2P 001: 2P -50.169864037 Ry :3S 001: 3S -6.058593660 Ry 2.ATOM Se 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 1422.258 0.000 0.000 -1422.258 :1S 002: 1S -918.022716338 Ry :2S 002: 2S -117.288742537 Ry :2PP002: 2P* -105.136286979 Ry :2P 002: 2P -102.066912584 Ry :3S 002: 3S -14.901963277 Ry :3PP002: 3P* -10.746671636 Ry :3P 002: 3P -10.315122281 Ry ------- FeSe.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.844993 0.000000 14883.028196 14888.873190 :RTO002: 2 54.257548 0.000000 39112.289601 39166.547149 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 6.6170777 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0410664 :NTO002: TOTAL CHARGE IN SPHERE 2 = 31.6490424 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 120.00000 119.99730 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 6.6179674 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0409535 :OTO002: TOTAL CHARGE IN SPHERE 2 = 31.6500628 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 120.00000 120.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0022885 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0009387 :DIS : CHARGE DISTANCE ( 0.0022885 for atom 1 spin 1) 0.0016136 :BIG check (qbig,qrms,qtot) 0.763D-03 0.124D-02 0.161D-02 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 8.77793 DISTAN 0.0003137 :CHARG: CLM CHARGE TOTAL 3.20574 DISTAN 0.0006429 :REDuction and DMIX in Broyd: 1.0968 0.2000 :INFO : Dynamic rescale 0.412D+01 :INFO : Number of Memory Steps 6 Skipping 0 :INFO : Reduction 0.8552 Expected 0.7996 Next 0.1142 All 0.8761 :INFO : Bounds 0.103D+00 0.200D+00 0.876D+00 0.103D+00 :DIRM : MEMORY 6/8 RESCALE 4.120 RED 0.855 PRED 0.800 NEXT 0.114 :INFO : DMIXM and Projections 0.103D+00 0.114D+00 :DIRP : |BROYD|= 0.600D-02 |PRATT|= 0.763D-03 ANGLE= 17.5 DEGREES :DIRB : |BROYD|= 0.255D-01 |PRATT|= 0.398D-02 ANGLE= 30.2 DEGREES MSEC1 MIXING SCHEME WITH 0.103 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 6.6191024 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0408706 :CTO002: TOTAL CHARGE IN SPHERE 2 = 31.6495782 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 120.00000 120.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14812.654411 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 383.023 0.000 0.000 383.023 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 383.023 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 383.023000000 partial forces ------- FeSe.scf0 -------- --------- :ITE523:523. ITERATION --------- :NATO : 2 INDEPENDEND AND 4 TOTAL ATOMS IN UNITCELL SUBSTANCE: FeSe LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.12881 7.12881 10.43450 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 530.28024 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 80 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.31123E+00 :EFG001: EFG = 0.84874 *10**21 V / m**2 V20 TOT/SRF= 0.73503 -0.05165 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.42437 0.00000 0.00000 -0.42437 0.00000 0.00000 0.00000 -0.42437 0.00000 0.00000 -0.42437 0.00000 0.00000 0.00000 0.84874 0.00000 0.00000 0.84874 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 Se VCOUL-ZERO = 0.13168E+00 :EFG002: EFG = -3.76703 *10**21 V / m**2 V20 TOT/SRF= -3.26235 0.01137 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 1.88352 0.00000 0.00000 1.88352 0.00000 0.00000 0.00000 1.88352 0.00000 0.00000 1.88352 0.00000 0.00000 0.00000 -3.76703 0.00000 0.00000 -3.76703 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 1783.491 0.000 0.000 1783.491 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.5550604E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.5550604E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4430577E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4430577E-03 :DEN : DENSITY INTEGRALS = -6224.014313 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.66204 0.65445 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.42904 -0.66204 -0.76701 v5,v5c,v5x 0.17481 0.65445 -0.47964 :VZERY:v0,v0c,v0x -0.69295 0.00000 -0.69295 v5,v5c,v5x -0.69295 0.00000 -0.69295 :VZERX:v0,v0c,v0x 0.07561 0.75382 -0.67821 v5,v5c,v5x 0.07561 0.75382 -0.67821 ------- FeSe.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5725 E(BOTTOM)= -3.610 E(TOP)= -3.535 LOCAL ORBITAL :E2_0001: E( 2)= 0.2300 E(BOTTOM)= -0.020 E(TOP)= 0.480 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Se :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= 0.3000 APW+lo :E2_0002: E( 2)= -3.1250 E(BOTTOM)= -3.160 E(TOP)= -3.090 LOCAL ORBITAL :E0_0002: E( 0)= -1.0100 E(BOTTOM)= -1.550 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 551LOs: 54 RKM= 7.99 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5719192 -3.5719192 -3.5634350 -3.5634350 -3.5622197 :EIG00006: -3.5603391 -3.1200389 -3.1199804 -3.1195153 -3.1194940 :EIG00011: -3.1192411 -3.1192411 -3.1191935 -3.1191935 -3.1185735 :EIG00016: -3.1185302 -0.6600853 -0.5684789 -0.0393176 0.0777668 :EIG00021: 0.0939431 0.0939431 0.1497863 0.1592544 0.1592544 :EIG00026: 0.2815298 0.2849661 0.3279709 0.3429823 0.3429823 :EIG00031: 0.3771481 0.4282022 0.5277616 0.5277616 0.5882520 :EIG00036: 0.7358108 0.7973711 0.8920710 0.8920710 0.9146093 :EIG00041: 1.2871661 1.3449711 1.3582244 1.3706990 1.3755952 :EIG00046: 1.3782995 1.3782995 1.4302359 1.4684584 1.4684584 :EIG00051: 1.5879053 1.5879053 1.6775093 1.7092995 1.8905483 :EIG00056: 1.9669646 ******************************************************** :KPT : NUMBER OF K-POINTS: 819 ------- FeSe.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00022: 22 0.081403 0.147027 2.00000000 :BAN00023: 23 0.099751 0.157076 2.00000000 :BAN00024: 24 0.120694 0.178987 2.00000000 :BAN00025: 25 0.156293 0.238975 2.00000000 :BAN00026: 26 0.199881 0.285271 2.00000000 :BAN00027: 27 0.221502 0.298789 2.00000000 :BAN00028: 28 0.222998 0.327971 1.99987161 :BAN00029: 29 0.266327 0.357012 1.92603821 :BAN00030: 30 0.266327 0.357012 1.86296122 :BAN00031: 31 0.303874 0.453608 0.11677097 :BAN00032: 32 0.304138 0.454856 0.09435799 :BAN00033: 33 0.391164 0.527762 0.00000000 :BAN00034: 34 0.391164 0.527762 0.00000000 :BAN00035: 35 0.588252 0.851470 0.00000000 :BAN00036: 36 0.694938 0.862513 0.00000000 :BAN00037: 37 0.771472 0.970689 0.00000000 Energy to separate low and high energystates: -0.08932 :NLDA : NUMBER OF ELECTRONS = 60.000 :FLDA : F E R M I - ENERGY = 0.82787 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 60.000 :FER : F E R M I - ENERGY = 0.42421 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.041852 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3861 6.4418 6.1697 0.0345 2.1302 4.3116 0.0000 1.3244 1.2178 1.2473 2.3801 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0628 -0.6206 6.0478 -3.5356 0.0567 -0.6148 0.0065 -0.7511 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3233 0.0534 0.3939 0.1032 6.1130 0.2531 0.0281 0.1458 :VZZ001: EFG INSIDE SPHERE 1 = 0.887525 UP TO R = 2.38000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.649999 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.4030 2.191110.0429 0.0106 0.7444 1.4467 0.0000 2.0083 2.0078 2.0069 4.0200 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.2976 -0.5897 0.0150 -0.6828 9.9818 -3.1193 0.0002 -2.7220 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.1054 0.0813 2.1761 0.1013 0.0611 0.2108 0.0103 0.2502 :VZZ002: EFG INSIDE SPHERE 2 = -3.817594 UP TO R = 2.11000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 60.000000 :SUM : SUM OF EIGENVALUES = -103.102460163 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 76.5820394414 = 26.1062800877 sum_i Sigma_oo(i)*n(i)/2= 81.4934617702 *n/2= 81.5307801106 :EORB -0.727451524648 ------- FeSe.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.461372253 Ry :2S 001: 2S -59.386009275 Ry :2PP001: 2P* -51.088103241 Ry :2P 001: 2P -50.170691859 Ry :3S 001: 3S -6.058841931 Ry 2.ATOM Se 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 1409.281 0.000 0.000 -1409.281 :1S 002: 1S -918.023596684 Ry :2S 002: 2S -117.289529660 Ry :2PP002: 2P* -105.137089937 Ry :2P 002: 2P -102.067713299 Ry :3S 002: 3S -14.902542798 Ry :3PP002: 3P* -10.747248143 Ry :3P 002: 3P -10.315693713 Ry ------- FeSe.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.842290 0.000000 14883.041730 14888.884020 :RTO002: 2 54.260918 0.000000 39112.296600 39166.557518 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 6.6162568 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0409182 :NTO002: TOTAL CHARGE IN SPHERE 2 = 31.6496015 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 120.00000 119.99730 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 6.6191024 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0408706 :OTO002: TOTAL CHARGE IN SPHERE 2 = 31.6495782 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 120.00000 120.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0008905 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000896 :DIS : CHARGE DISTANCE ( 0.0008905 for atom 1 spin 1) 0.0004901 :BIG check (qbig,qrms,qtot) 0.297D-03 0.448D-03 0.490D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 8.77595 DISTAN 0.0000789 :CHARG: CLM CHARGE TOTAL 3.20569 DISTAN 0.0001451 :REDuction and DMIX in Broyd: 1.0990 0.2000 :INFO : Dynamic rescale 0.415D+01 :INFO : Number of Memory Steps 7 Skipping 0 :INFO : Reduction 0.2390 Expected 0.1142 Next 0.3887 All 0.2268 :INFO : Bounds 0.200D+00 0.200D+00 0.257D+00 0.200D+00 :DIRM : MEMORY 7/8 RESCALE 4.147 RED 0.239 PRED 0.114 NEXT 0.389 :INFO : DMIXM and Projections 0.200D+00 0.389D+00 :DIRP : |BROYD|= 0.384D-03 |PRATT|= 0.377D-03 ANGLE= 9.1 DEGREES :DIRB : |BROYD|= 0.885D-03 |PRATT|= 0.176D-02 ANGLE= 39.7 DEGREES MSEC1 MIXING SCHEME WITH 0.200 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 6.6190800 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0408787 :CTO002: TOTAL CHARGE IN SPHERE 2 = 31.6495812 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 120.00000 120.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14812.654351 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 374.210 0.000 0.000 374.210 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 374.210 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 374.210000000 partial forces ------- FeSe.scf0 -------- --------- :ITE524:524. ITERATION --------- :NATO : 2 INDEPENDEND AND 4 TOTAL ATOMS IN UNITCELL SUBSTANCE: FeSe LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.12881 7.12881 10.43450 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 530.28024 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 80 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.31118E+00 :EFG001: EFG = 0.83799 *10**21 V / m**2 V20 TOT/SRF= 0.72572 -0.05174 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.41900 0.00000 0.00000 -0.41900 0.00000 0.00000 0.00000 -0.41900 0.00000 0.00000 -0.41900 0.00000 0.00000 0.00000 0.83799 0.00000 0.00000 0.83799 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 Se VCOUL-ZERO = 0.13169E+00 :EFG002: EFG = -3.77086 *10**21 V / m**2 V20 TOT/SRF= -3.26566 0.01136 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 1.88543 0.00000 0.00000 1.88543 0.00000 0.00000 0.00000 1.88543 0.00000 0.00000 1.88543 0.00000 0.00000 0.00000 -3.77086 0.00000 0.00000 -3.77086 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 1786.886 0.000 0.000 1786.886 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.5551049E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.5551049E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4430822E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4430822E-03 :DEN : DENSITY INTEGRALS = -6224.014183 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.66210 0.65452 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.42910 -0.66210 -0.76700 v5,v5c,v5x 0.17487 0.65452 -0.47965 :VZERY:v0,v0c,v0x -0.69295 0.00000 -0.69295 v5,v5c,v5x -0.69295 0.00000 -0.69295 :VZERX:v0,v0c,v0x 0.07561 0.75381 -0.67821 v5,v5c,v5x 0.07561 0.75381 -0.67821 ------- FeSe.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5725 E(BOTTOM)= -3.610 E(TOP)= -3.535 LOCAL ORBITAL :E2_0001: E( 2)= 0.2300 E(BOTTOM)= -0.020 E(TOP)= 0.480 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Se :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= 0.3000 APW+lo :E2_0002: E( 2)= -3.1250 E(BOTTOM)= -3.160 E(TOP)= -3.090 LOCAL ORBITAL :E0_0002: E( 0)= -1.0100 E(BOTTOM)= -1.550 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 551LOs: 54 RKM= 7.99 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5719562 -3.5719562 -3.5634720 -3.5634720 -3.5622184 :EIG00006: -3.5603377 -3.1200226 -3.1199640 -3.1194990 -3.1194778 :EIG00011: -3.1192232 -3.1192232 -3.1191755 -3.1191755 -3.1185549 :EIG00016: -3.1185116 -0.6600937 -0.5684856 -0.0393206 0.0777383 :EIG00021: 0.0939267 0.0939267 0.1497411 0.1592429 0.1592429 :EIG00026: 0.2815227 0.2849671 0.3279269 0.3429684 0.3429684 :EIG00031: 0.3771048 0.4282164 0.5277614 0.5277614 0.5882411 :EIG00036: 0.7357870 0.7973695 0.8920620 0.8920620 0.9146109 :EIG00041: 1.2871817 1.3449805 1.3582250 1.3706998 1.3755982 :EIG00046: 1.3782752 1.3782752 1.4302267 1.4684668 1.4684668 :EIG00051: 1.5879179 1.5879179 1.6775100 1.7092941 1.8905440 :EIG00056: 1.9669579 ******************************************************** :KPT : NUMBER OF K-POINTS: 819 ------- FeSe.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00022: 22 0.081389 0.147012 2.00000000 :BAN00023: 23 0.099731 0.157033 2.00000000 :BAN00024: 24 0.120673 0.178971 2.00000000 :BAN00025: 25 0.156282 0.238940 2.00000000 :BAN00026: 26 0.199861 0.285264 2.00000000 :BAN00027: 27 0.221469 0.298796 2.00000000 :BAN00028: 28 0.222975 0.327927 1.99992070 :BAN00029: 29 0.266307 0.356996 1.92600366 :BAN00030: 30 0.266307 0.356996 1.86297900 :BAN00031: 31 0.303856 0.453602 0.11674480 :BAN00032: 32 0.304120 0.454851 0.09435184 :BAN00033: 33 0.391143 0.527761 0.00000000 :BAN00034: 34 0.391143 0.527761 0.00000000 :BAN00035: 35 0.588241 0.851457 0.00000000 :BAN00036: 36 0.694937 0.862516 0.00000000 :BAN00037: 37 0.771473 0.970683 0.00000000 Energy to separate low and high energystates: -0.08932 :NLDA : NUMBER OF ELECTRONS = 60.000 :FLDA : F E R M I - ENERGY = 0.82784 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 60.000 :FER : F E R M I - ENERGY = 0.42418 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.042017 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3861 6.4418 6.1698 0.0345 2.1302 4.3116 0.0000 1.3244 1.2180 1.2474 2.3801 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0628 -0.6206 6.0478 -3.5356 0.0567 -0.6148 0.0065 -0.7511 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3233 0.0534 0.3940 0.1032 6.1131 0.2531 0.0281 0.1458 :VZZ001: EFG INSIDE SPHERE 1 = 0.897485 UP TO R = 2.38000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.649905 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.4030 2.191010.0429 0.0106 0.7444 1.4466 0.0000 2.0083 2.0078 2.0069 4.0200 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.2976 -0.5897 0.0150 -0.6827 9.9818 -3.1193 0.0002 -2.7221 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.1054 0.0813 2.1760 0.1012 0.0611 0.2107 0.0103 0.2502 :VZZ002: EFG INSIDE SPHERE 2 = -3.814609 UP TO R = 2.11000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 60.000000 :SUM : SUM OF EIGENVALUES = -103.102842743 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 76.5820394414 = 26.1062800877 sum_i Sigma_oo(i)*n(i)/2= 81.4934617702 *n/2= 81.5307801106 :EORB -0.727451524648 ------- FeSe.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.461413783 Ry :2S 001: 2S -59.386037919 Ry :2PP001: 2P* -51.088133473 Ry :2P 001: 2P -50.170721952 Ry :3S 001: 3S -6.058865121 Ry 2.ATOM Se 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 1411.294 0.000 0.000 -1411.294 :1S 002: 1S -918.023555100 Ry :2S 002: 2S -117.289500035 Ry :2PP002: 2P* -105.137058619 Ry :2P 002: 2P -102.067682220 Ry :3S 002: 3S -14.902524378 Ry :3PP002: 3P* -10.747229784 Ry :3P 002: 3P -10.315675568 Ry ------- FeSe.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.842561 0.000000 14883.041857 14888.884417 :RTO002: 2 54.261150 0.000000 39112.296064 39166.557214 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 6.6161141 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0410840 :NTO002: TOTAL CHARGE IN SPHERE 2 = 31.6495070 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 120.00000 119.99730 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 6.6190800 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0408787 :OTO002: TOTAL CHARGE IN SPHERE 2 = 31.6495812 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 120.00000 120.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0008296 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0001188 :DIS : CHARGE DISTANCE ( 0.0008296 for atom 1 spin 1) 0.0004742 :BIG check (qbig,qrms,qtot) 0.277D-03 0.419D-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 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 8.77604 DISTAN 0.0000512 :CHARG: CLM CHARGE TOTAL 3.20570 DISTAN 0.0001310 :REDuction and DMIX in Broyd: 1.0991 0.2000 :INFO : Dynamic rescale 0.423D+01 :INFO : Number of Memory Steps 8 Skipping 0 :INFO : Reduction 0.7862 Expected 0.3887 Next 0.1356 All 0.8925 :INFO : Bounds 0.224D+00 0.200D+00 0.738D+00 0.200D+00 :DIRM : MEMORY 8/8 RESCALE 4.230 RED 0.786 PRED 0.389 NEXT 0.136 :INFO : DMIXM and Projections 0.200D+00 0.136D+00 :DIRP : |BROYD|= 0.607D-03 |PRATT|= 0.249D-03 ANGLE= 12.6 DEGREES :DIRB : |BROYD|= 0.159D-02 |PRATT|= 0.157D-02 ANGLE= 36.8 DEGREES MSEC1 MIXING SCHEME WITH 0.200 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 6.6189860 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0409597 :CTO002: TOTAL CHARGE IN SPHERE 2 = 31.6495473 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 120.00000 120.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14812.654388 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 375.592 0.000 0.000 375.592 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 0.000 375.592 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 375.592000000 partial forces ------- FeSe.scf0 -------- --------- :ITE525:525. ITERATION --------- :NATO : 2 INDEPENDEND AND 4 TOTAL ATOMS IN UNITCELL SUBSTANCE: FeSe LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.12881 7.12881 10.43450 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 530.28024 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 80 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.31114E+00 :EFG001: EFG = 0.82189 *10**21 V / m**2 V20 TOT/SRF= 0.71178 -0.05181 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.41094 0.00000 0.00000 -0.41094 0.00000 0.00000 0.00000 -0.41094 0.00000 0.00000 -0.41094 0.00000 0.00000 0.00000 0.82189 0.00000 0.00000 0.82189 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 Se VCOUL-ZERO = 0.13167E+00 :EFG002: EFG = -3.77757 *10**21 V / m**2 V20 TOT/SRF= -3.27147 0.01134 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 1.88879 0.00000 0.00000 1.88879 0.00000 0.00000 0.00000 1.88879 0.00000 0.00000 1.88879 0.00000 0.00000 0.00000 -3.77757 0.00000 0.00000 -3.77757 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 1790.987 0.000 0.000 1790.987 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.5551870E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.5551870E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4431277E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4431277E-03 :DEN : DENSITY INTEGRALS = -6224.015660 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.66213 0.65457 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.42912 -0.66213 -0.76699 v5,v5c,v5x 0.17491 0.65457 -0.47966 :VZERY:v0,v0c,v0x -0.69295 0.00000 -0.69295 v5,v5c,v5x -0.69295 0.00000 -0.69295 :VZERX:v0,v0c,v0x 0.07559 0.75380 -0.67820 v5,v5c,v5x 0.07559 0.75380 -0.67820 ------- FeSe.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5725 E(BOTTOM)= -3.610 E(TOP)= -3.535 LOCAL ORBITAL :E2_0001: E( 2)= 0.2300 E(BOTTOM)= -0.020 E(TOP)= 0.480 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Se :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= 0.3000 APW+lo :E2_0002: E( 2)= -3.1250 E(BOTTOM)= -3.160 E(TOP)= -3.090 LOCAL ORBITAL :E0_0002: E( 0)= -1.0100 E(BOTTOM)= -1.550 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 551LOs: 54 RKM= 7.99 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5719360 -3.5719360 -3.5634514 -3.5634514 -3.5621425 :EIG00006: -3.5602617 -3.1200293 -3.1199707 -3.1195059 -3.1194846 :EIG00011: -3.1192265 -3.1192265 -3.1191789 -3.1191789 -3.1185570 :EIG00016: -3.1185137 -0.6601095 -0.5685024 -0.0393148 0.0777342 :EIG00021: 0.0939376 0.0939376 0.1497403 0.1592401 0.1592401 :EIG00026: 0.2815710 0.2850144 0.3279333 0.3429994 0.3429994 :EIG00031: 0.3771137 0.4282334 0.5277801 0.5277801 0.5882304 :EIG00036: 0.7357804 0.7973834 0.8920589 0.8920589 0.9146174 :EIG00041: 1.2872017 1.3449925 1.3582216 1.3706996 1.3756051 :EIG00046: 1.3782617 1.3782617 1.4302131 1.4684715 1.4684715 :EIG00051: 1.5879301 1.5879301 1.6775173 1.7092963 1.8905407 :EIG00056: 1.9669636 ******************************************************** :KPT : NUMBER OF K-POINTS: 819 ------- FeSe.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00022: 22 0.081399 0.147004 2.00000000 :BAN00023: 23 0.099738 0.157033 2.00000000 :BAN00024: 24 0.120675 0.178970 2.00000000 :BAN00025: 25 0.156278 0.238953 2.00000000 :BAN00026: 26 0.199888 0.285313 2.00000000 :BAN00027: 27 0.221473 0.298842 2.00000000 :BAN00028: 28 0.222995 0.327933 1.99994887 :BAN00029: 29 0.266342 0.357021 1.92597987 :BAN00030: 30 0.266342 0.357021 1.86295118 :BAN00031: 31 0.303897 0.453621 0.11674317 :BAN00032: 32 0.304161 0.454871 0.09437691 :BAN00033: 33 0.391173 0.527780 0.00000000 :BAN00034: 34 0.391173 0.527780 0.00000000 :BAN00035: 35 0.588230 0.851449 0.00000000 :BAN00036: 36 0.694951 0.862525 0.00000000 :BAN00037: 37 0.771483 0.970687 0.00000000 Energy to separate low and high energystates: -0.08931 :NLDA : NUMBER OF ELECTRONS = 60.000 :FLDA : F E R M I - ENERGY = 0.82786 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 60.000 :FER : F E R M I - ENERGY = 0.42421 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.041861 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3861 6.4418 6.1696 0.0345 2.1302 4.3116 0.0000 1.3242 1.2181 1.2474 2.3798 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0628 -0.6206 6.0478 -3.5356 0.0567 -0.6148 0.0065 -0.7511 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3233 0.0534 0.3940 0.1032 6.1129 0.2531 0.0281 0.1458 :VZZ001: EFG INSIDE SPHERE 1 = 0.912645 UP TO R = 2.38000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.649989 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.4030 2.191110.0429 0.0106 0.7444 1.4466 0.0000 2.0083 2.0078 2.0069 4.0200 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.2976 -0.5897 0.0150 -0.6827 9.9818 -3.1193 0.0002 -2.7222 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.1054 0.0813 2.1761 0.1013 0.0611 0.2107 0.0103 0.2502 :VZZ002: EFG INSIDE SPHERE 2 = -3.812739 UP TO R = 2.11000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 60.000000 :SUM : SUM OF EIGENVALUES = -103.102228163 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 76.5820394414 = 26.1062800877 sum_i Sigma_oo(i)*n(i)/2= 81.4934617702 *n/2= 81.5307801106 :EORB -0.727451524648 ------- FeSe.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.461407069 Ry :2S 001: 2S -59.386004487 Ry :2PP001: 2P* -51.088103313 Ry :2P 001: 2P -50.170691508 Ry :3S 001: 3S -6.058823618 Ry 2.ATOM Se 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 1413.797 0.000 0.000 -1413.797 :1S 002: 1S -918.023529057 Ry :2S 002: 2S -117.289491367 Ry :2PP002: 2P* -105.137047608 Ry :2P 002: 2P -102.067671540 Ry :3S 002: 3S -14.902527829 Ry :3PP002: 3P* -10.747233261 Ry :3P 002: 3P -10.315679252 Ry ------- FeSe.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.842606 0.000000 14883.041983 14888.884588 :RTO002: 2 54.261708 0.000000 39112.295404 39166.557112 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 6.6162578 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0409278 :NTO002: TOTAL CHARGE IN SPHERE 2 = 31.6495912 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 120.00000 119.99730 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 6.6189860 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0409597 :OTO002: TOTAL CHARGE IN SPHERE 2 = 31.6495473 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 120.00000 120.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0007361 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000455 :DIS : CHARGE DISTANCE ( 0.0007361 for atom 1 spin 1) 0.0003908 :BIG check (qbig,qrms,qtot) 0.245D-03 0.369D-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 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 8.77613 DISTAN 0.0000171 :CHARG: CLM CHARGE TOTAL 3.20570 DISTAN 0.0001272 :REDuction and DMIX in Broyd: 1.0992 0.2000 :INFO : Dynamic rescale 0.447D+01 :INFO : Number of Memory Steps 8 Skipping 1 :INFO : Reduction 0.7259 Expected 0.1356 Next 0.1286 All 0.9586 :INFO : Bounds 0.200D+00 0.200D+00 0.778D+00 0.200D+00 :DIRM : MEMORY 8/8 RESCALE 4.474 RED 0.726 PRED 0.136 NEXT 0.129 :INFO : DMIXM and Projections 0.200D+00 0.129D+00 :DIRP : |BROYD|= 0.102D-03 |PRATT|= 0.882D-04 ANGLE= 40.1 DEGREES :DIRB : |BROYD|= 0.434D-03 |PRATT|= 0.151D-02 ANGLE= 26.7 DEGREES MSEC1 MIXING SCHEME WITH 0.200 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 6.6189608 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0409713 :CTO002: TOTAL CHARGE IN SPHERE 2 = 31.6495482 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 120.00000 120.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14812.654349 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 377.190 0.000 0.000 377.190 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 377.190 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 377.190000000 partial forces ------- FeSe.scf0 -------- --------- :ITE526:526. ITERATION --------- :NATO : 2 INDEPENDEND AND 4 TOTAL ATOMS IN UNITCELL SUBSTANCE: FeSe LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.12881 7.12881 10.43450 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 530.28024 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 80 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.31114E+00 :EFG001: EFG = 0.82212 *10**21 V / m**2 V20 TOT/SRF= 0.71198 -0.05181 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.41106 0.00000 0.00000 -0.41106 0.00000 0.00000 0.00000 -0.41106 0.00000 0.00000 -0.41106 0.00000 0.00000 0.00000 0.82212 0.00000 0.00000 0.82212 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 Se VCOUL-ZERO = 0.13167E+00 :EFG002: EFG = -3.77886 *10**21 V / m**2 V20 TOT/SRF= -3.27258 0.01132 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 1.88943 0.00000 0.00000 1.88943 0.00000 0.00000 0.00000 1.88943 0.00000 0.00000 1.88943 0.00000 0.00000 0.00000 -3.77886 0.00000 0.00000 -3.77886 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 1791.403 0.000 0.000 1791.403 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.5552266E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.5552266E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4431358E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4431358E-03 :DEN : DENSITY INTEGRALS = -6224.016306 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.66213 0.65457 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.42912 -0.66213 -0.76699 v5,v5c,v5x 0.17491 0.65457 -0.47966 :VZERY:v0,v0c,v0x -0.69295 0.00000 -0.69295 v5,v5c,v5x -0.69295 0.00000 -0.69295 :VZERX:v0,v0c,v0x 0.07559 0.75379 -0.67820 v5,v5c,v5x 0.07559 0.75379 -0.67820 ------- FeSe.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5725 E(BOTTOM)= -3.610 E(TOP)= -3.535 LOCAL ORBITAL :E2_0001: E( 2)= 0.2300 E(BOTTOM)= -0.020 E(TOP)= 0.480 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Se :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= 0.3000 APW+lo :E2_0002: E( 2)= -3.1250 E(BOTTOM)= -3.160 E(TOP)= -3.090 LOCAL ORBITAL :E0_0002: E( 0)= -1.0100 E(BOTTOM)= -1.550 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 551LOs: 54 RKM= 7.99 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5719355 -3.5719355 -3.5634509 -3.5634509 -3.5621439 :EIG00006: -3.5602631 -3.1200168 -3.1199582 -3.1194934 -3.1194721 :EIG00011: -3.1192131 -3.1192131 -3.1191655 -3.1191655 -3.1185433 :EIG00016: -3.1185000 -0.6601083 -0.5685012 -0.0393122 0.0777366 :EIG00021: 0.0939380 0.0939380 0.1497423 0.1592406 0.1592406 :EIG00026: 0.2815708 0.2850150 0.3279348 0.3429997 0.3429997 :EIG00031: 0.3771149 0.4282364 0.5277804 0.5277804 0.5882315 :EIG00036: 0.7357808 0.7973832 0.8920612 0.8920612 0.9146170 :EIG00041: 1.2872037 1.3449927 1.3582222 1.3706992 1.3756061 :EIG00046: 1.3782625 1.3782625 1.4302127 1.4684717 1.4684717 :EIG00051: 1.5879315 1.5879315 1.6775198 1.7092976 1.8905433 :EIG00056: 1.9669641 ******************************************************** :KPT : NUMBER OF K-POINTS: 819 ------- FeSe.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00022: 22 0.081400 0.147004 2.00000000 :BAN00023: 23 0.099738 0.157035 2.00000000 :BAN00024: 24 0.120676 0.178970 2.00000000 :BAN00025: 25 0.156279 0.238954 2.00000000 :BAN00026: 26 0.199888 0.285313 2.00000000 :BAN00027: 27 0.221474 0.298843 2.00000000 :BAN00028: 28 0.222996 0.327935 1.99994770 :BAN00029: 29 0.266343 0.357021 1.92598044 :BAN00030: 30 0.266343 0.357021 1.86295217 :BAN00031: 31 0.303897 0.453623 0.11674360 :BAN00032: 32 0.304161 0.454872 0.09437609 :BAN00033: 33 0.391173 0.527780 0.00000000 :BAN00034: 34 0.391173 0.527780 0.00000000 :BAN00035: 35 0.588232 0.851450 0.00000000 :BAN00036: 36 0.694951 0.862526 0.00000000 :BAN00037: 37 0.771484 0.970689 0.00000000 Energy to separate low and high energystates: -0.08931 :NLDA : NUMBER OF ELECTRONS = 60.000 :FLDA : F E R M I - ENERGY = 0.82787 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 60.000 :FER : F E R M I - ENERGY = 0.42401 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.042597 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3865 6.4413 6.1704 0.0346 2.1295 4.3119 0.0000 1.3595 1.2099 1.2449 2.3562 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0628 -0.6206 6.0478 -3.5356 0.0567 -0.6148 0.0065 -0.7511 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3237 0.0525 0.3935 0.1030 6.1137 0.2521 0.0281 0.1457 :VZZ001: EFG INSIDE SPHERE 1 = 0.058897 UP TO R = 2.38000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.647472 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.4029 2.188110.0435 0.0106 0.7443 1.4438 0.0000 2.0084 2.0079 2.0071 4.0200 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.2976 -0.5897 0.0150 -0.6827 9.9818 -3.1193 0.0002 -2.7222 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.1053 0.0797 2.1731 0.1003 0.0616 0.2115 0.0104 0.2500 :VZZ002: EFG INSIDE SPHERE 2 = -4.058717 UP TO R = 2.11000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 60.000000 :SUM : SUM OF EIGENVALUES = -103.117331669 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.0493869616 = 26.1712431678 sum_i Sigma_oo(i)*n(i)/2= 81.8995558528 *n/2= 81.9567567672 :EORB -0.721370119324 ------- FeSe.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.461437471 Ry :2S 001: 2S -59.386022612 Ry :2PP001: 2P* -51.088123156 Ry :2P 001: 2P -50.170711196 Ry :3S 001: 3S -6.058823999 Ry 2.ATOM Se 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 1414.067 0.000 0.000 -1414.067 :1S 002: 1S -918.023496190 Ry :2S 002: 2S -117.289464650 Ry :2PP002: 2P* -105.137019809 Ry :2P 002: 2P -102.067643893 Ry :3S 002: 3S -14.902514066 Ry :3PP002: 3P* -10.747219572 Ry :3P 002: 3P -10.315665827 Ry ------- FeSe.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.849203 0.000000 14883.042364 14888.891568 :RTO002: 2 54.251752 0.000000 39112.294942 39166.546695 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 6.6198201 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0416636 :NTO002: TOTAL CHARGE IN SPHERE 2 = 31.6470743 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 120.00000 119.99730 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 6.6189608 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0409713 :OTO002: TOTAL CHARGE IN SPHERE 2 = 31.6495482 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 120.00000 120.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0067157 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0022315 :DIS : CHARGE DISTANCE ( 0.0067157 for atom 1 spin 1) 0.0044736 :BIG check (qbig,qrms,qtot) 0.224D-02 0.354D-02 0.447D-02 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 8.77616 DISTAN 0.0011596 :CHARG: CLM CHARGE TOTAL 3.20570 DISTAN 0.0020432 :REDuction and DMIX in Broyd: 1.0911 0.2000 :INFO : Dynamic rescale 0.453D+01 :INFO : Number of Memory Steps 8 Skipping 2 :INFO : Reduction 49.2230 Expected 0.1286 Next 0.0474 All 16.5279 :INFO : Bounds 0.100D+00 0.200D+00 0.211D+01 0.100D+00 :DIRM : MEMORY 8/8 RESCALE 4.533 RED 49.223 PRED 0.129 NEXT 0.047 :INFO : DMIXM and Projections 0.100D+00 0.474D-01 :DIRP : |BROYD|= 0.165D-02 |PRATT|= 0.303D-02 ANGLE= 13.2 DEGREES :DIRB : |BROYD|= 0.640D-02 |PRATT|= 0.125D-01 ANGLE= 16.1 DEGREES MSEC1 MIXING SCHEME WITH 0.100 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 6.6190064 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0410805 :CTO002: TOTAL CHARGE IN SPHERE 2 = 31.6494163 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 120.00000 120.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14812.663661 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 377.336 0.000 0.000 377.336 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 377.336 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 377.336000000 partial forces ------- FeSe.scf0 -------- --------- :ITE527:527. ITERATION --------- :NATO : 2 INDEPENDEND AND 4 TOTAL ATOMS IN UNITCELL SUBSTANCE: FeSe LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.12881 7.12881 10.43450 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 530.28024 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 80 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.31122E+00 :EFG001: EFG = 0.79336 *10**21 V / m**2 V20 TOT/SRF= 0.68707 -0.05187 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.39668 0.00000 0.00000 -0.39668 0.00000 0.00000 0.00000 -0.39668 0.00000 0.00000 -0.39668 0.00000 0.00000 0.00000 0.79336 0.00000 0.00000 0.79336 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 Se VCOUL-ZERO = 0.13164E+00 :EFG002: EFG = -3.79759 *10**21 V / m**2 V20 TOT/SRF= -3.28881 0.01130 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 1.89879 0.00000 0.00000 1.89879 0.00000 0.00000 0.00000 1.89879 0.00000 0.00000 1.89879 0.00000 0.00000 0.00000 -3.79759 0.00000 0.00000 -3.79759 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 1791.705 0.000 0.000 1791.705 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.5549659E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.5549659E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4431124E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4431124E-03 :DEN : DENSITY INTEGRALS = -6224.005055 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.66209 0.65451 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.42912 -0.66209 -0.76703 v5,v5c,v5x 0.17486 0.65451 -0.47964 :VZERY:v0,v0c,v0x -0.69295 0.00000 -0.69295 v5,v5c,v5x -0.69295 0.00000 -0.69295 :VZERX:v0,v0c,v0x 0.07559 0.75378 -0.67819 v5,v5c,v5x 0.07559 0.75378 -0.67819 ------- FeSe.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5725 E(BOTTOM)= -3.610 E(TOP)= -3.535 LOCAL ORBITAL :E2_0001: E( 2)= 0.2300 E(BOTTOM)= -0.020 E(TOP)= 0.480 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Se :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= 0.3000 APW+lo :E2_0002: E( 2)= -3.1250 E(BOTTOM)= -3.160 E(TOP)= -3.090 LOCAL ORBITAL :E0_0002: E( 0)= -1.0100 E(BOTTOM)= -1.550 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 551LOs: 54 RKM= 7.99 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5720736 -3.5720736 -3.5635903 -3.5635903 -3.5621353 :EIG00006: -3.5602546 -3.1200925 -3.1200339 -3.1195695 -3.1195483 :EIG00011: -3.1192836 -3.1192836 -3.1192360 -3.1192360 -3.1186119 :EIG00016: -3.1185686 -0.6601319 -0.5685321 -0.0393249 0.0776771 :EIG00021: 0.0939185 0.0939185 0.1496478 0.1592185 0.1592185 :EIG00026: 0.2815748 0.2850089 0.3278073 0.3429653 0.3429653 :EIG00031: 0.3769785 0.4281950 0.5277339 0.5277339 0.5882230 :EIG00036: 0.7357304 0.7973879 0.8920448 0.8920448 0.9146328 :EIG00041: 1.2871798 1.3449836 1.3582062 1.3706649 1.3755955 :EIG00046: 1.3782718 1.3782718 1.4302085 1.4684467 1.4684467 :EIG00051: 1.5878980 1.5878980 1.6775069 1.7092948 1.8905282 :EIG00056: 1.9669191 ******************************************************** :KPT : NUMBER OF K-POINTS: 819 ------- FeSe.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00022: 22 0.081380 0.146967 2.00000000 :BAN00023: 23 0.099709 0.156943 2.00000000 :BAN00024: 24 0.120642 0.178948 2.00000000 :BAN00025: 25 0.156256 0.238876 2.00000000 :BAN00026: 26 0.199855 0.285317 2.00000000 :BAN00027: 27 0.221420 0.298832 2.00000000 :BAN00028: 28 0.222980 0.327807 1.99999999 :BAN00029: 29 0.266315 0.356990 1.92587997 :BAN00030: 30 0.266315 0.356990 1.86294520 :BAN00031: 31 0.303859 0.453571 0.11675059 :BAN00032: 32 0.304123 0.454821 0.09441114 :BAN00033: 33 0.391107 0.527734 0.00000000 :BAN00034: 34 0.391107 0.527734 0.00000000 :BAN00035: 35 0.588223 0.851445 0.00000000 :BAN00036: 36 0.694922 0.862501 0.00000000 :BAN00037: 37 0.771453 0.970660 0.00000000 Energy to separate low and high energystates: -0.08932 :NLDA : NUMBER OF ELECTRONS = 60.000 :FLDA : F E R M I - ENERGY = 0.82780 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 60.000 :FER : F E R M I - ENERGY = 0.42394 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.042743 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3865 6.4413 6.1707 0.0346 2.1295 4.3118 0.0000 1.3592 1.2104 1.2452 2.3559 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0628 -0.6206 6.0478 -3.5357 0.0567 -0.6149 0.0065 -0.7511 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3237 0.0525 0.3934 0.1030 6.1140 0.2520 0.0281 0.1456 :VZZ001: EFG INSIDE SPHERE 1 = 0.099977 UP TO R = 2.38000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.647510 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.4029 2.188210.0434 0.0106 0.7443 1.4439 0.0000 2.0084 2.0079 2.0071 4.0200 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.2976 -0.5897 0.0150 -0.6827 9.9818 -3.1193 0.0002 -2.7224 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.1053 0.0797 2.1732 0.1003 0.0616 0.2114 0.0104 0.2499 :VZZ002: EFG INSIDE SPHERE 2 = -4.055809 UP TO R = 2.11000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 60.000000 :SUM : SUM OF EIGENVALUES = -103.120867210 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.0493869616 = 26.1712431678 sum_i Sigma_oo(i)*n(i)/2= 81.8995558528 *n/2= 81.9567567672 :EORB -0.721370119324 ------- FeSe.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.461676651 Ry :2S 001: 2S -59.386256591 Ry :2PP001: 2P* -51.088360245 Ry :2P 001: 2P -50.170947964 Ry :3S 001: 3S -6.058922874 Ry 2.ATOM Se 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 1414.466 0.000 0.000 -1414.466 :1S 002: 1S -918.023572086 Ry :2S 002: 2S -117.289534164 Ry :2PP002: 2P* -105.137089901 Ry :2P 002: 2P -102.067713902 Ry :3S 002: 3S -14.902587779 Ry :3PP002: 3P* -10.747293173 Ry :3P 002: 3P -10.315739475 Ry ------- FeSe.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.848622 0.000000 14883.044661 14888.893283 :RTO002: 2 54.252688 0.000000 39112.295159 39166.547847 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 6.6194519 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0418095 :NTO002: TOTAL CHARGE IN SPHERE 2 = 31.6471126 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 120.00000 119.99730 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 6.6190064 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0410805 :OTO002: TOTAL CHARGE IN SPHERE 2 = 31.6494163 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 120.00000 120.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0059965 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0020832 :DIS : CHARGE DISTANCE ( 0.0059965 for atom 1 spin 1) 0.0040399 :BIG check (qbig,qrms,qtot) 0.200D-02 0.317D-02 0.404D-02 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 8.77613 DISTAN 0.0010864 :CHARG: CLM CHARGE TOTAL 3.20571 DISTAN 0.0018956 :REDuction and DMIX in Broyd: 1.0920 0.2000 :INFO : Dynamic rescale 0.458D+01 :INFO : Number of Memory Steps 8 Skipping 3 :INFO : Reduction 0.9323 Expected 0.0474 Next 0.0474 All 0.9283 :INFO : Bounds 0.108D+00 0.200D+00 0.211D+01 0.108D+00 :DIRM : MEMORY 8/8 RESCALE 4.583 RED 0.932 PRED 0.047 NEXT 0.047 :INFO : DMIXM and Projections 0.108D+00 0.474D-01 :DIRP : |BROYD|= 0.438D-03 |PRATT|= 0.309D-02 ANGLE= 25.1 DEGREES :DIRB : |BROYD|= 0.169D-02 |PRATT|= 0.125D-01 ANGLE= 27.7 DEGREES MSEC1 MIXING SCHEME WITH 0.108 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 6.6189944 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0410995 :CTO002: TOTAL CHARGE IN SPHERE 2 = 31.6494033 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 120.00000 120.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14812.663677 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 377.239 0.000 0.000 377.239 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 0.000 377.239 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 377.239000000 partial forces ------- FeSe.scf0 -------- --------- :ITE528:528. ITERATION --------- :NATO : 2 INDEPENDEND AND 4 TOTAL ATOMS IN UNITCELL SUBSTANCE: FeSe LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.12881 7.12881 10.43450 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 530.28024 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 80 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.31122E+00 :EFG001: EFG = 0.79191 *10**21 V / m**2 V20 TOT/SRF= 0.68581 -0.05188 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.39595 0.00000 0.00000 -0.39595 0.00000 0.00000 0.00000 -0.39595 0.00000 0.00000 -0.39595 0.00000 0.00000 0.00000 0.79191 0.00000 0.00000 0.79191 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 Se VCOUL-ZERO = 0.13164E+00 :EFG002: EFG = -3.80070 *10**21 V / m**2 V20 TOT/SRF= -3.29150 0.01129 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 1.90035 0.00000 0.00000 1.90035 0.00000 0.00000 0.00000 1.90035 0.00000 0.00000 1.90035 0.00000 0.00000 0.00000 -3.80070 0.00000 0.00000 -3.80070 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 1791.955 0.000 0.000 1791.955 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.5549540E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.5549540E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4430984E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4430984E-03 :DEN : DENSITY INTEGRALS = -6224.003784 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.66209 0.65450 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.42913 -0.66209 -0.76704 v5,v5c,v5x 0.17486 0.65450 -0.47964 :VZERY:v0,v0c,v0x -0.69295 0.00000 -0.69295 v5,v5c,v5x -0.69295 0.00000 -0.69295 :VZERX:v0,v0c,v0x 0.07559 0.75378 -0.67819 v5,v5c,v5x 0.07559 0.75378 -0.67819 ------- FeSe.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5725 E(BOTTOM)= -3.610 E(TOP)= -3.535 LOCAL ORBITAL :E2_0001: E( 2)= 0.2300 E(BOTTOM)= -0.020 E(TOP)= 0.480 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Se :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= 0.3000 APW+lo :E2_0002: E( 2)= -3.1250 E(BOTTOM)= -3.160 E(TOP)= -3.090 LOCAL ORBITAL :E0_0002: E( 0)= -1.0100 E(BOTTOM)= -1.550 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 551LOs: 54 RKM= 7.99 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5720847 -3.5720847 -3.5636015 -3.5636015 -3.5621280 :EIG00006: -3.5602473 -3.1200997 -3.1200411 -3.1195769 -3.1195556 :EIG00011: -3.1192901 -3.1192901 -3.1192425 -3.1192425 -3.1186182 :EIG00016: -3.1185748 -0.6601343 -0.5685354 -0.0393246 0.0776722 :EIG00021: 0.0939188 0.0939188 0.1496405 0.1592173 0.1592173 :EIG00026: 0.2815820 0.2850146 0.3277968 0.3429652 0.3429652 :EIG00031: 0.3769677 0.4281923 0.5277313 0.5277313 0.5882214 :EIG00036: 0.7357246 0.7973922 0.8920443 0.8920443 0.9146376 :EIG00041: 1.2871802 1.3449868 1.3582058 1.3706625 1.3755948 :EIG00046: 1.3782731 1.3782731 1.4302081 1.4684454 1.4684454 :EIG00051: 1.5878958 1.5878958 1.6775011 1.7092946 1.8905233 :EIG00056: 1.9669165 ******************************************************** :KPT : NUMBER OF K-POINTS: 819 ------- FeSe.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00022: 22 0.081380 0.146964 2.00000000 :BAN00023: 23 0.099708 0.156936 2.00000000 :BAN00024: 24 0.120640 0.178947 2.00000000 :BAN00025: 25 0.156255 0.238871 2.00000000 :BAN00026: 26 0.199856 0.285324 2.00000000 :BAN00027: 27 0.221416 0.298837 2.00000000 :BAN00028: 28 0.222981 0.327797 2.00000000 :BAN00029: 29 0.266318 0.356990 1.92587272 :BAN00030: 30 0.266318 0.356990 1.86294976 :BAN00031: 31 0.303859 0.453569 0.11675712 :BAN00032: 32 0.304123 0.454819 0.09442041 :BAN00033: 33 0.391105 0.527731 0.00000000 :BAN00034: 34 0.391105 0.527731 0.00000000 :BAN00035: 35 0.588221 0.851446 0.00000000 :BAN00036: 36 0.694919 0.862500 0.00000000 :BAN00037: 37 0.771453 0.970660 0.00000000 Energy to separate low and high energystates: -0.08932 :NLDA : NUMBER OF ELECTRONS = 60.000 :FLDA : F E R M I - ENERGY = 0.82780 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 60.000 :FER : F E R M I - ENERGY = 0.42394 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.042740 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3865 6.4413 6.1707 0.0346 2.1295 4.3118 0.0000 1.3592 1.2104 1.2453 2.3558 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0628 -0.6207 6.0478 -3.5357 0.0567 -0.6149 0.0065 -0.7511 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3237 0.0525 0.3934 0.1030 6.1140 0.2520 0.0281 0.1456 :VZZ001: EFG INSIDE SPHERE 1 = 0.105046 UP TO R = 2.38000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.647523 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.4029 2.188210.0434 0.0106 0.7443 1.4439 0.0000 2.0084 2.0079 2.0071 4.0200 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.2976 -0.5897 0.0150 -0.6827 9.9818 -3.1193 0.0002 -2.7224 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.1052 0.0797 2.1732 0.1003 0.0616 0.2114 0.0104 0.2499 :VZZ002: EFG INSIDE SPHERE 2 = -4.055311 UP TO R = 2.11000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 60.000000 :SUM : SUM OF EIGENVALUES = -103.121103537 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.0493869616 = 26.1712431678 sum_i Sigma_oo(i)*n(i)/2= 81.8995558528 *n/2= 81.9567567672 :EORB -0.721370119324 ------- FeSe.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.461728353 Ry :2S 001: 2S -59.386288674 Ry :2PP001: 2P* -51.088394977 Ry :2P 001: 2P -50.170982456 Ry :3S 001: 3S -6.058928682 Ry 2.ATOM Se 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 1414.649 0.000 0.000 -1414.649 :1S 002: 1S -918.023581371 Ry :2S 002: 2S -117.289540909 Ry :2PP002: 2P* -105.137096941 Ry :2P 002: 2P -102.067720900 Ry :3S 002: 3S -14.902594697 Ry :3PP002: 3P* -10.747300096 Ry :3P 002: 3P -10.315746410 Ry ------- FeSe.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.848548 0.000000 14883.045253 14888.893800 :RTO002: 2 54.252826 0.000000 39112.295212 39166.548038 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 6.6194324 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0418063 :NTO002: TOTAL CHARGE IN SPHERE 2 = 31.6471256 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 120.00000 119.99730 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 6.6189944 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0410995 :OTO002: TOTAL CHARGE IN SPHERE 2 = 31.6494033 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 120.00000 120.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0059360 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0020606 :DIS : CHARGE DISTANCE ( 0.0059360 for atom 1 spin 1) 0.0039983 :BIG check (qbig,qrms,qtot) 0.198D-02 0.314D-02 0.400D-02 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 8.77614 DISTAN 0.0010694 :CHARG: CLM CHARGE TOTAL 3.20571 DISTAN 0.0018669 :REDuction and DMIX in Broyd: 1.0920 0.2000 :INFO : Dynamic rescale 0.459D+01 :INFO : Number of Memory Steps 8 Skipping 4 :INFO : Reduction 0.9846 Expected 0.0474 Next 0.0220 All 0.9848 :INFO : Bounds 0.109D+00 0.200D+00 0.454D+01 0.109D+00 :DIRM : MEMORY 8/8 RESCALE 4.593 RED 0.985 PRED 0.047 NEXT 0.022 :INFO : DMIXM and Projections 0.109D+00 0.220D-01 :DIRP : |BROYD|= 0.260D-02 |PRATT|= 0.309D-02 ANGLE= 25.7 DEGREES :DIRB : |BROYD|= 0.102D-01 |PRATT|= 0.125D-01 ANGLE= 26.9 DEGREES MSEC1 MIXING SCHEME WITH 0.109 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 6.6190354 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0411769 :CTO002: TOTAL CHARGE IN SPHERE 2 = 31.6493054 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 120.00000 120.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14812.663675 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 377.306 0.000 0.000 377.306 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 0.000 377.306 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 377.306000000 partial forces ------- FeSe.scf0 -------- --------- :ITE529:529. ITERATION --------- :NATO : 2 INDEPENDEND AND 4 TOTAL ATOMS IN UNITCELL SUBSTANCE: FeSe LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.12881 7.12881 10.43450 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 530.28024 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 80 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.31128E+00 :EFG001: EFG = 0.77510 *10**21 V / m**2 V20 TOT/SRF= 0.67126 -0.05200 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.38755 0.00000 0.00000 -0.38755 0.00000 0.00000 0.00000 -0.38755 0.00000 0.00000 -0.38755 0.00000 0.00000 0.00000 0.77510 0.00000 0.00000 0.77510 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 Se VCOUL-ZERO = 0.13162E+00 :EFG002: EFG = -3.81045 *10**21 V / m**2 V20 TOT/SRF= -3.29995 0.01132 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 1.90523 0.00000 0.00000 1.90523 0.00000 0.00000 0.00000 1.90523 0.00000 0.00000 1.90523 0.00000 0.00000 0.00000 -3.81045 0.00000 0.00000 -3.81045 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 1790.804 0.000 0.000 1790.804 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.5549411E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.5549411E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4429652E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4429652E-03 :DEN : DENSITY INTEGRALS = -6223.991176 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.66206 0.65445 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.42916 -0.66206 -0.76710 v5,v5c,v5x 0.17483 0.65445 -0.47962 :VZERY:v0,v0c,v0x -0.69296 0.00000 -0.69296 v5,v5c,v5x -0.69296 0.00000 -0.69296 :VZERX:v0,v0c,v0x 0.07560 0.75376 -0.67816 v5,v5c,v5x 0.07560 0.75376 -0.67816 ------- FeSe.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5725 E(BOTTOM)= -3.610 E(TOP)= -3.535 LOCAL ORBITAL :E2_0001: E( 2)= 0.2300 E(BOTTOM)= -0.020 E(TOP)= 0.480 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Se :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= 0.3000 APW+lo :E2_0002: E( 2)= -3.1250 E(BOTTOM)= -3.160 E(TOP)= -3.090 LOCAL ORBITAL :E0_0002: E( 0)= -1.0100 E(BOTTOM)= -1.550 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 551LOs: 54 RKM= 7.99 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5721782 -3.5721782 -3.5636960 -3.5636960 -3.5620914 :EIG00006: -3.5602108 -3.1201758 -3.1201172 -3.1196539 -3.1196326 :EIG00011: -3.1193658 -3.1193658 -3.1193181 -3.1193181 -3.1186935 :EIG00016: -3.1186502 -0.6601469 -0.5685551 -0.0393284 0.0776337 :EIG00021: 0.0939231 0.0939231 0.1495869 0.1592127 0.1592127 :EIG00026: 0.2816228 0.2850400 0.3277123 0.3429584 0.3429584 :EIG00031: 0.3768813 0.4281572 0.5277056 0.5277056 0.5882179 :EIG00036: 0.7356863 0.7974209 0.8920406 0.8920406 0.9146756 :EIG00041: 1.2871654 1.3450013 1.3582003 1.3706441 1.3755872 :EIG00046: 1.3782940 1.3782940 1.4302142 1.4684323 1.4684323 :EIG00051: 1.5878708 1.5878708 1.6774666 1.7092973 1.8904928 :EIG00056: 1.9668933 ******************************************************** :KPT : NUMBER OF K-POINTS: 819 ------- FeSe.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00022: 22 0.081383 0.146947 2.00000000 :BAN00023: 23 0.099703 0.156885 2.00000000 :BAN00024: 24 0.120630 0.178945 2.00000000 :BAN00025: 25 0.156250 0.238831 2.00000000 :BAN00026: 26 0.199858 0.285365 2.00000000 :BAN00027: 27 0.221390 0.298853 2.00000000 :BAN00028: 28 0.222987 0.327712 2.00000000 :BAN00029: 29 0.266325 0.356984 1.92579745 :BAN00030: 30 0.266325 0.356984 1.86294319 :BAN00031: 31 0.303853 0.453541 0.11678680 :BAN00032: 32 0.304117 0.454792 0.09447256 :BAN00033: 33 0.391079 0.527706 0.00000000 :BAN00034: 34 0.391079 0.527706 0.00000000 :BAN00035: 35 0.588218 0.851459 0.00000000 :BAN00036: 36 0.694894 0.862489 0.00000000 :BAN00037: 37 0.771443 0.970652 0.00000000 Energy to separate low and high energystates: -0.08933 :NLDA : NUMBER OF ELECTRONS = 60.000 :FLDA : F E R M I - ENERGY = 0.82778 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 60.000 :FER : F E R M I - ENERGY = 0.42391 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.042738 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3865 6.4412 6.1708 0.0346 2.1294 4.3118 0.0000 1.3589 1.2108 1.2455 2.3555 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0628 -0.6207 6.0478 -3.5358 0.0567 -0.6149 0.0065 -0.7511 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3237 0.0524 0.3934 0.1030 6.1141 0.2520 0.0281 0.1456 :VZZ001: EFG INSIDE SPHERE 1 = 0.141296 UP TO R = 2.38000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.647624 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.4029 2.188310.0434 0.0106 0.7443 1.4439 0.0000 2.0084 2.0079 2.0071 4.0200 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.2977 -0.5898 0.0150 -0.6828 9.9818 -3.1194 0.0002 -2.7227 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.1052 0.0797 2.1733 0.1003 0.0616 0.2114 0.0104 0.2499 :VZZ002: EFG INSIDE SPHERE 2 = -4.054483 UP TO R = 2.11000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 60.000000 :SUM : SUM OF EIGENVALUES = -103.123589413 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.0493869616 = 26.1712431678 sum_i Sigma_oo(i)*n(i)/2= 81.8995558528 *n/2= 81.9567567672 :EORB -0.721370119324 ------- FeSe.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.462179224 Ry :2S 001: 2S -59.386569296 Ry :2PP001: 2P* -51.088698645 Ry :2P 001: 2P -50.171284046 Ry :3S 001: 3S -6.058986217 Ry 2.ATOM Se 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 1414.165 0.000 0.000 -1414.165 :1S 002: 1S -918.023706474 Ry :2S 002: 2S -117.289635961 Ry :2PP002: 2P* -105.137195883 Ry :2P 002: 2P -102.067819294 Ry :3S 002: 3S -14.902673749 Ry :3PP002: 3P* -10.747378947 Ry :3P 002: 3P -10.315824940 Ry ------- FeSe.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.847883 0.000000 14883.050734 14888.898618 :RTO002: 2 54.253781 0.000000 39112.296166 39166.549947 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 6.6192350 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0418044 :NTO002: TOTAL CHARGE IN SPHERE 2 = 31.6472263 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 120.00000 119.99730 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 6.6190354 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0411769 :OTO002: TOTAL CHARGE IN SPHERE 2 = 31.6493054 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 120.00000 120.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0054515 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0019082 :DIS : CHARGE DISTANCE ( 0.0054515 for atom 1 spin 1) 0.0036799 :BIG check (qbig,qrms,qtot) 0.182D-02 0.289D-02 0.368D-02 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 8.77601 DISTAN 0.0009683 :CHARG: CLM CHARGE TOTAL 3.20573 DISTAN 0.0016823 :REDuction and DMIX in Broyd: 1.0927 0.2000 :INFO : Dynamic rescale 0.461D+01 :INFO : Number of Memory Steps 8 Skipping 5 :INFO : Reduction 0.9032 Expected 0.0220 Next 0.0236 All 0.9014 :INFO : Bounds 0.121D+00 0.200D+00 0.423D+01 0.121D+00 :DIRM : MEMORY 8/8 RESCALE 4.610 RED 0.903 PRED 0.022 NEXT 0.024 :INFO : DMIXM and Projections 0.121D+00 0.236D-01 :DIRP : |BROYD|= 0.248D-03 |PRATT|= 0.312D-02 ANGLE= 21.2 DEGREES :DIRB : |BROYD|= 0.958D-03 |PRATT|= 0.125D-01 ANGLE= 22.8 DEGREES MSEC1 MIXING SCHEME WITH 0.121 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 6.6190578 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0411770 :CTO002: TOTAL CHARGE IN SPHERE 2 = 31.6492941 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 120.00000 120.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14812.663659 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 376.639 0.000 0.000 376.639 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 376.639 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 376.639000000 partial forces ------- FeSe.scf0 -------- --------- :ITE530:530. ITERATION --------- :NATO : 2 INDEPENDEND AND 4 TOTAL ATOMS IN UNITCELL SUBSTANCE: FeSe LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.12881 7.12881 10.43450 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 530.28024 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 80 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.31129E+00 :EFG001: EFG = 0.77154 *10**21 V / m**2 V20 TOT/SRF= 0.66818 -0.05200 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.38577 0.00000 0.00000 -0.38577 0.00000 0.00000 0.00000 -0.38577 0.00000 0.00000 -0.38577 0.00000 0.00000 0.00000 0.77154 0.00000 0.00000 0.77154 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 Se VCOUL-ZERO = 0.13162E+00 :EFG002: EFG = -3.81139 *10**21 V / m**2 V20 TOT/SRF= -3.30076 0.01132 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 1.90570 0.00000 0.00000 1.90570 0.00000 0.00000 0.00000 1.90570 0.00000 0.00000 1.90570 0.00000 0.00000 0.00000 -3.81139 0.00000 0.00000 -3.81139 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 1790.463 0.000 0.000 1790.463 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.5549201E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.5549201E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4429407E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4429407E-03 :DEN : DENSITY INTEGRALS = -6223.990825 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.66205 0.65444 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.42916 -0.66205 -0.76711 v5,v5c,v5x 0.17482 0.65444 -0.47962 :VZERY:v0,v0c,v0x -0.69296 0.00000 -0.69296 v5,v5c,v5x -0.69296 0.00000 -0.69296 :VZERX:v0,v0c,v0x 0.07560 0.75376 -0.67815 v5,v5c,v5x 0.07560 0.75376 -0.67815 ------- FeSe.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5725 E(BOTTOM)= -3.610 E(TOP)= -3.535 LOCAL ORBITAL :E2_0001: E( 2)= 0.2300 E(BOTTOM)= -0.020 E(TOP)= 0.480 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Se :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= 0.3000 APW+lo :E2_0002: E( 2)= -3.1250 E(BOTTOM)= -3.160 E(TOP)= -3.090 LOCAL ORBITAL :E0_0002: E( 0)= -1.0100 E(BOTTOM)= -1.550 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 551LOs: 54 RKM= 7.99 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5721886 -3.5721886 -3.5637065 -3.5637065 -3.5620845 :EIG00006: -3.5602039 -3.1201784 -3.1201198 -3.1196565 -3.1196353 :EIG00011: -3.1193681 -3.1193681 -3.1193204 -3.1193204 -3.1186957 :EIG00016: -3.1186523 -0.6601468 -0.5685557 -0.0393283 0.0776301 :EIG00021: 0.0939247 0.0939247 0.1495810 0.1592133 0.1592133 :EIG00026: 0.2816281 0.2850431 0.3277025 0.3429586 0.3429586 :EIG00031: 0.3768712 0.4281525 0.5277033 0.5277033 0.5882190 :EIG00036: 0.7356836 0.7974239 0.8920404 0.8920404 0.9146792 :EIG00041: 1.2871628 1.3450007 1.3582004 1.3706418 1.3755861 :EIG00046: 1.3782978 1.3782978 1.4302158 1.4684304 1.4684304 :EIG00051: 1.5878676 1.5878676 1.6774644 1.7092986 1.8904917 :EIG00056: 1.9668904 ******************************************************** :KPT : NUMBER OF K-POINTS: 819 ------- FeSe.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00022: 22 0.081384 0.146946 2.00000000 :BAN00023: 23 0.099704 0.156879 2.00000000 :BAN00024: 24 0.120630 0.178946 2.00000000 :BAN00025: 25 0.156250 0.238827 2.00000000 :BAN00026: 26 0.199858 0.285371 2.00000000 :BAN00027: 27 0.221388 0.298855 2.00000000 :BAN00028: 28 0.222990 0.327702 2.00000000 :BAN00029: 29 0.266327 0.356985 1.92578754 :BAN00030: 30 0.266327 0.356985 1.86294041 :BAN00031: 31 0.303853 0.453539 0.11679192 :BAN00032: 32 0.304117 0.454789 0.09448013 :BAN00033: 33 0.391076 0.527703 0.00000000 :BAN00034: 34 0.391076 0.527703 0.00000000 :BAN00035: 35 0.588219 0.851461 0.00000000 :BAN00036: 36 0.694892 0.862487 0.00000000 :BAN00037: 37 0.771441 0.970651 0.00000000 Energy to separate low and high energystates: -0.08933 :NLDA : NUMBER OF ELECTRONS = 60.000 :FLDA : F E R M I - ENERGY = 0.82777 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 60.000 :FER : F E R M I - ENERGY = 0.42391 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.042734 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3864 6.4412 6.1708 0.0346 2.1294 4.3118 0.0000 1.3589 1.2109 1.2456 2.3555 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0628 -0.6207 6.0478 -3.5358 0.0567 -0.6149 0.0065 -0.7511 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3237 0.0524 0.3934 0.1030 6.1141 0.2520 0.0281 0.1456 :VZZ001: EFG INSIDE SPHERE 1 = 0.146197 UP TO R = 2.38000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.647634 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.4029 2.188310.0434 0.0106 0.7443 1.4440 0.0000 2.0084 2.0079 2.0071 4.0200 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.2977 -0.5898 0.0150 -0.6828 9.9818 -3.1194 0.0002 -2.7227 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.1052 0.0797 2.1733 0.1003 0.0616 0.2114 0.0104 0.2499 :VZZ002: EFG INSIDE SPHERE 2 = -4.054479 UP TO R = 2.11000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 60.000000 :SUM : SUM OF EIGENVALUES = -103.123711634 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.0493869616 = 26.1712431678 sum_i Sigma_oo(i)*n(i)/2= 81.8995558528 *n/2= 81.9567567672 :EORB -0.721370119324 ------- FeSe.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.462188102 Ry :2S 001: 2S -59.386581515 Ry :2PP001: 2P* -51.088710582 Ry :2P 001: 2P -50.171296006 Ry :3S 001: 3S -6.058991675 Ry 2.ATOM Se 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 1414.000 0.000 0.000 -1414.000 :1S 002: 1S -918.023703744 Ry :2S 002: 2S -117.289632715 Ry :2PP002: 2P* -105.137192516 Ry :2P 002: 2P -102.067815943 Ry :3S 002: 3S -14.902676255 Ry :3PP002: 3P* -10.747381454 Ry :3P 002: 3P -10.315827557 Ry ------- FeSe.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.847807 0.000000 14883.050900 14888.898707 :RTO002: 2 54.253814 0.000000 39112.296014 39166.549828 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 6.6192208 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0418012 :NTO002: TOTAL CHARGE IN SPHERE 2 = 31.6472366 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 120.00000 119.99730 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 6.6190578 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0411770 :OTO002: TOTAL CHARGE IN SPHERE 2 = 31.6492941 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 120.00000 120.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0053935 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0018869 :DIS : CHARGE DISTANCE ( 0.0053935 for atom 1 spin 1) 0.0036402 :BIG check (qbig,qrms,qtot) 0.180D-02 0.286D-02 0.364D-02 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 8.77597 DISTAN 0.0009584 :CHARG: CLM CHARGE TOTAL 3.20573 DISTAN 0.0016638 :REDuction and DMIX in Broyd: 1.0927 0.2000 :INFO : Dynamic rescale 0.458D+01 :INFO : Number of Memory Steps 8 Skipping 6 :INFO : Reduction 0.9894 Expected 0.0236 Next 0.0186 All 0.9891 :INFO : Bounds 0.123D+00 0.200D+00 0.538D+01 0.123D+00 :DIRM : MEMORY 8/8 RESCALE 4.578 RED 0.989 PRED 0.024 NEXT 0.019 :INFO : DMIXM and Projections 0.123D+00 0.186D-01 :DIRP : |BROYD|= 0.211D-02 |PRATT|= 0.310D-02 ANGLE= 15.8 DEGREES :DIRB : |BROYD|= 0.818D-02 |PRATT|= 0.125D-01 ANGLE= 20.3 DEGREES MSEC1 MIXING SCHEME WITH 0.123 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 6.6191796 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0412216 :CTO002: TOTAL CHARGE IN SPHERE 2 = 31.6491886 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 120.00000 120.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14812.663657 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 376.463 0.000 0.000 376.463 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 376.463 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 376.463000000 partial forces ------- FeSe.scf0 -------- --------- :ITE531:531. ITERATION --------- :NATO : 2 INDEPENDEND AND 4 TOTAL ATOMS IN UNITCELL SUBSTANCE: FeSe LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.12881 7.12881 10.43450 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 530.28024 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 80 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.31137E+00 :EFG001: EFG = 0.74300 *10**21 V / m**2 V20 TOT/SRF= 0.64345 -0.05205 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.37150 0.00000 0.00000 -0.37150 0.00000 0.00000 0.00000 -0.37150 0.00000 0.00000 -0.37150 0.00000 0.00000 0.00000 0.74300 0.00000 0.00000 0.74300 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 Se VCOUL-ZERO = 0.13160E+00 :EFG002: EFG = -3.82614 *10**21 V / m**2 V20 TOT/SRF= -3.31353 0.01128 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 1.91307 0.00000 0.00000 1.91307 0.00000 0.00000 0.00000 1.91307 0.00000 0.00000 1.91307 0.00000 0.00000 0.00000 -3.82614 0.00000 0.00000 -3.82614 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 1789.707 0.000 0.000 1789.707 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.5547001E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.5547001E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4427928E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4427928E-03 :DEN : DENSITY INTEGRALS = -6223.986430 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.66201 0.65437 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.42917 -0.66201 -0.76716 v5,v5c,v5x 0.17477 0.65437 -0.47960 :VZERY:v0,v0c,v0x -0.69296 0.00000 -0.69296 v5,v5c,v5x -0.69296 0.00000 -0.69296 :VZERX:v0,v0c,v0x 0.07561 0.75375 -0.67813 v5,v5c,v5x 0.07561 0.75375 -0.67813 ------- FeSe.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5725 E(BOTTOM)= -3.610 E(TOP)= -3.535 LOCAL ORBITAL :E2_0001: E( 2)= 0.2300 E(BOTTOM)= -0.020 E(TOP)= 0.480 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Se :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= 0.3000 APW+lo :E2_0002: E( 2)= -3.1250 E(BOTTOM)= -3.160 E(TOP)= -3.090 LOCAL ORBITAL :E0_0002: E( 0)= -1.0100 E(BOTTOM)= -1.550 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 551LOs: 54 RKM= 7.99 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5722872 -3.5722872 -3.5638060 -3.5638060 -3.5620336 :EIG00006: -3.5601531 -3.1202118 -3.1201531 -3.1196905 -3.1196693 :EIG00011: -3.1193967 -3.1193967 -3.1193490 -3.1193490 -3.1187224 :EIG00016: -3.1186791 -0.6601550 -0.5685696 -0.0393293 0.0775901 :EIG00021: 0.0939274 0.0939274 0.1495168 0.1592084 0.1592084 :EIG00026: 0.2816652 0.2850659 0.3276075 0.3429516 0.3429516 :EIG00031: 0.3767727 0.4281185 0.5276790 0.5276790 0.5882198 :EIG00036: 0.7356510 0.7974440 0.8920339 0.8920339 0.9147044 :EIG00041: 1.2871476 1.3449976 1.3581978 1.3706192 1.3755779 :EIG00046: 1.3783176 1.3783176 1.4302205 1.4684138 1.4684138 :EIG00051: 1.5878426 1.5878426 1.6774450 1.7093038 1.8904791 :EIG00056: 1.9668623 ******************************************************** :KPT : NUMBER OF K-POINTS: 819 ------- FeSe.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00022: 22 0.081385 0.146925 2.00000000 :BAN00023: 23 0.099697 0.156817 2.00000000 :BAN00024: 24 0.120618 0.178944 2.00000000 :BAN00025: 25 0.156245 0.238780 2.00000000 :BAN00026: 26 0.199855 0.285408 2.00000000 :BAN00027: 27 0.221358 0.298868 2.00000000 :BAN00028: 28 0.222997 0.327607 2.00000000 :BAN00029: 29 0.266333 0.356980 1.92569839 :BAN00030: 30 0.266333 0.356980 1.86293238 :BAN00031: 31 0.303848 0.453510 0.11682663 :BAN00032: 32 0.304111 0.454761 0.09453893 :BAN00033: 33 0.391045 0.527679 0.00000000 :BAN00034: 34 0.391045 0.527679 0.00000000 :BAN00035: 35 0.588220 0.851472 0.00000000 :BAN00036: 36 0.694874 0.862471 0.00000000 :BAN00037: 37 0.771421 0.970637 0.00000000 Energy to separate low and high energystates: -0.08933 :NLDA : NUMBER OF ELECTRONS = 60.000 :FLDA : F E R M I - ENERGY = 0.82774 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 60.000 :FER : F E R M I - ENERGY = 0.42387 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.042757 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3864 6.4412 6.1709 0.0346 2.1294 4.3117 0.0000 1.3586 1.2113 1.2459 2.3551 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0628 -0.6207 6.0478 -3.5358 0.0567 -0.6149 0.0065 -0.7511 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3236 0.0524 0.3933 0.1030 6.1142 0.2520 0.0281 0.1456 :VZZ001: EFG INSIDE SPHERE 1 = 0.188286 UP TO R = 2.38000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.647700 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.4029 2.188410.0434 0.0106 0.7444 1.4440 0.0000 2.0084 2.0079 2.0071 4.0199 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.2977 -0.5898 0.0150 -0.6828 9.9818 -3.1195 0.0002 -2.7228 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.1052 0.0797 2.1734 0.1002 0.0616 0.2114 0.0104 0.2499 :VZZ002: EFG INSIDE SPHERE 2 = -4.052552 UP TO R = 2.11000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 60.000000 :SUM : SUM OF EIGENVALUES = -103.125307630 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.0493869616 = 26.1712431678 sum_i Sigma_oo(i)*n(i)/2= 81.8995558528 *n/2= 81.9567567672 :EORB -0.721370119324 ------- FeSe.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.462272560 Ry :2S 001: 2S -59.386698021 Ry :2PP001: 2P* -51.088824390 Ry :2P 001: 2P -50.171410032 Ry :3S 001: 3S -6.059047547 Ry 2.ATOM Se 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 1413.867 0.000 0.000 -1413.867 :1S 002: 1S -918.023700670 Ry :2S 002: 2S -117.289627303 Ry :2PP002: 2P* -105.137186258 Ry :2P 002: 2P -102.067809800 Ry :3S 002: 3S -14.902707183 Ry :3PP002: 3P* -10.747412403 Ry :3P 002: 3P -10.315859211 Ry ------- FeSe.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.847256 0.000000 14883.052056 14888.899312 :RTO002: 2 54.254352 0.000000 39112.295101 39166.549453 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 6.6190434 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0418237 :NTO002: TOTAL CHARGE IN SPHERE 2 = 31.6473028 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 120.00000 119.99730 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 6.6191796 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0412216 :OTO002: TOTAL CHARGE IN SPHERE 2 = 31.6491886 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 120.00000 120.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0048784 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0017202 :DIS : CHARGE DISTANCE ( 0.0048784 for atom 1 spin 1) 0.0032993 :BIG check (qbig,qrms,qtot) 0.163D-02 0.259D-02 0.330D-02 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 8.77580 DISTAN 0.0008706 :CHARG: CLM CHARGE TOTAL 3.20575 DISTAN 0.0015043 :REDuction and DMIX in Broyd: 1.0934 0.2000 :INFO : Dynamic rescale 0.453D+01 :INFO : Number of Memory Steps 8 Skipping 7 :INFO : Reduction 0.9063 Expected 0.0186 Next 0.0190 All 0.9044 :INFO : Bounds 0.136D+00 0.200D+00 0.526D+01 0.136D+00 :DIRM : MEMORY 8/8 RESCALE 4.532 RED 0.906 PRED 0.019 NEXT 0.019 :INFO : DMIXM and Projections 0.136D+00 0.190D-01 :DIRP : |BROYD|= 0.122D-02 |PRATT|= 0.308D-02 ANGLE= 13.4 DEGREES :DIRB : |BROYD|= 0.469D-02 |PRATT|= 0.125D-01 ANGLE= 19.8 DEGREES MSEC1 MIXING SCHEME WITH 0.136 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 6.6192314 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0412631 :CTO002: TOTAL CHARGE IN SPHERE 2 = 31.6491211 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 120.00000 120.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14812.663645 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 375.840 0.000 0.000 375.840 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 375.840 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 375.840000000 partial forces ------- FeSe.scf0 -------- --------- :ITE532:532. ITERATION --------- :NATO : 2 INDEPENDEND AND 4 TOTAL ATOMS IN UNITCELL SUBSTANCE: FeSe LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.12881 7.12881 10.43450 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 530.28024 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 80 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.31141E+00 :EFG001: EFG = 0.72634 *10**21 V / m**2 V20 TOT/SRF= 0.62903 -0.05208 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.36317 0.00000 0.00000 -0.36317 0.00000 0.00000 0.00000 -0.36317 0.00000 0.00000 -0.36317 0.00000 0.00000 0.00000 0.72634 0.00000 0.00000 0.72634 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 Se VCOUL-ZERO = 0.13159E+00 :EFG002: EFG = -3.83657 *10**21 V / m**2 V20 TOT/SRF= -3.32257 0.01125 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 1.91828 0.00000 0.00000 1.91828 0.00000 0.00000 0.00000 1.91828 0.00000 0.00000 1.91828 0.00000 0.00000 0.00000 -3.83657 0.00000 0.00000 -3.83657 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 1790.232 0.000 0.000 1790.232 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.5545659E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.5545659E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4427297E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4427297E-03 :DEN : DENSITY INTEGRALS = -6223.983269 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.66199 0.65434 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.42918 -0.66199 -0.76719 v5,v5c,v5x 0.17475 0.65434 -0.47959 :VZERY:v0,v0c,v0x -0.69296 0.00000 -0.69296 v5,v5c,v5x -0.69296 0.00000 -0.69296 :VZERX:v0,v0c,v0x 0.07561 0.75373 -0.67812 v5,v5c,v5x 0.07561 0.75373 -0.67812 ------- FeSe.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5725 E(BOTTOM)= -3.610 E(TOP)= -3.535 LOCAL ORBITAL :E2_0001: E( 2)= 0.2300 E(BOTTOM)= -0.020 E(TOP)= 0.480 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Se :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= 0.3000 APW+lo :E2_0002: E( 2)= -3.1250 E(BOTTOM)= -3.160 E(TOP)= -3.090 LOCAL ORBITAL :E0_0002: E( 0)= -1.0100 E(BOTTOM)= -1.550 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 551LOs: 54 RKM= 7.99 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5723433 -3.5723433 -3.5638626 -3.5638626 -3.5620017 :EIG00006: -3.5601212 -3.1202405 -3.1201818 -3.1197196 -3.1196984 :EIG00011: -3.1194219 -3.1194219 -3.1193742 -3.1193742 -3.1187462 :EIG00016: -3.1187029 -0.6601641 -0.5685822 -0.0393302 0.0775651 :EIG00021: 0.0939263 0.0939263 0.1494773 0.1592023 0.1592023 :EIG00026: 0.2816874 0.2850811 0.3275521 0.3429476 0.3429476 :EIG00031: 0.3767154 0.4281021 0.5276650 0.5276650 0.5882167 :EIG00036: 0.7356296 0.7974546 0.8920287 0.8920287 0.9147172 :EIG00041: 1.2871420 1.3449972 1.3581945 1.3706054 1.3755744 :EIG00046: 1.3783245 1.3783245 1.4302193 1.4684044 1.4684044 :EIG00051: 1.5878301 1.5878301 1.6774351 1.7093051 1.8904710 :EIG00056: 1.9668463 ******************************************************** :KPT : NUMBER OF K-POINTS: 819 ------- FeSe.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00022: 22 0.081383 0.146910 2.00000000 :BAN00023: 23 0.099690 0.156780 2.00000000 :BAN00024: 24 0.120608 0.178939 2.00000000 :BAN00025: 25 0.156238 0.238752 2.00000000 :BAN00026: 26 0.199852 0.285431 2.00000000 :BAN00027: 27 0.221339 0.298878 2.00000000 :BAN00028: 28 0.223000 0.327552 2.00000000 :BAN00029: 29 0.266337 0.356976 1.92564719 :BAN00030: 30 0.266337 0.356976 1.86293242 :BAN00031: 31 0.303844 0.453494 0.11684633 :BAN00032: 32 0.304108 0.454745 0.09457407 :BAN00033: 33 0.391028 0.527665 0.00000000 :BAN00034: 34 0.391028 0.527665 0.00000000 :BAN00035: 35 0.588217 0.851474 0.00000000 :BAN00036: 36 0.694864 0.862463 0.00000000 :BAN00037: 37 0.771410 0.970628 0.00000000 Energy to separate low and high energystates: -0.08933 :NLDA : NUMBER OF ELECTRONS = 60.000 :FLDA : F E R M I - ENERGY = 0.82773 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 60.000 :FER : F E R M I - ENERGY = 0.42385 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.042768 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3864 6.4411 6.1709 0.0346 2.1294 4.3117 0.0000 1.3584 1.2115 1.2461 2.3549 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0628 -0.6207 6.0478 -3.5358 0.0567 -0.6149 0.0065 -0.7512 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3236 0.0524 0.3933 0.1030 6.1142 0.2520 0.0281 0.1456 :VZZ001: EFG INSIDE SPHERE 1 = 0.213019 UP TO R = 2.38000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.647743 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.4029 2.188410.0434 0.0106 0.7444 1.4440 0.0000 2.0084 2.0079 2.0071 4.0199 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.2977 -0.5898 0.0150 -0.6829 9.9818 -3.1195 0.0002 -2.7229 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.1052 0.0797 2.1734 0.1002 0.0616 0.2114 0.0104 0.2499 :VZZ002: EFG INSIDE SPHERE 2 = -4.050828 UP TO R = 2.11000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 60.000000 :SUM : SUM OF EIGENVALUES = -103.126437785 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.0493869616 = 26.1712431678 sum_i Sigma_oo(i)*n(i)/2= 81.8995558528 *n/2= 81.9567567672 :EORB -0.721370119324 ------- FeSe.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.462316660 Ry :2S 001: 2S -59.386761409 Ry :2PP001: 2P* -51.088886125 Ry :2P 001: 2P -50.171471901 Ry :3S 001: 3S -6.059078044 Ry 2.ATOM Se 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 1414.371 0.000 0.000 -1414.371 :1S 002: 1S -918.023716730 Ry :2S 002: 2S -117.289642145 Ry :2PP002: 2P* -105.137200881 Ry :2P 002: 2P -102.067824453 Ry :3S 002: 3S -14.902734024 Ry :3PP002: 3P* -10.747439233 Ry :3P 002: 3P -10.315886271 Ry ------- FeSe.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.846970 0.000000 14883.052626 14888.899595 :RTO002: 2 54.254812 0.000000 39112.294809 39166.549621 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 6.6189371 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0418346 :NTO002: TOTAL CHARGE IN SPHERE 2 = 31.6473451 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 120.00000 119.99730 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 6.6192314 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0412631 :OTO002: TOTAL CHARGE IN SPHERE 2 = 31.6491211 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 120.00000 120.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0045993 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0016180 :DIS : CHARGE DISTANCE ( 0.0045993 for atom 1 spin 1) 0.0031086 :BIG check (qbig,qrms,qtot) 0.153D-02 0.244D-02 0.311D-02 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 8.77573 DISTAN 0.0008183 :CHARG: CLM CHARGE TOTAL 3.20575 DISTAN 0.0014140 :REDuction and DMIX in Broyd: 1.0938 0.2000 :INFO : Dynamic rescale 0.451D+01 :INFO : Number of Memory Steps 8 Skipping 8 :INFO : Reduction 0.9400 Expected 0.0190 Next 0.0148 All 0.9400 :INFO : Bounds 0.144D+00 0.200D+00 0.674D+01 0.144D+00 :DIRM : MEMORY 8/8 RESCALE 4.515 RED 0.940 PRED 0.019 NEXT 0.015 :INFO : DMIXM and Projections 0.144D+00 0.148D-01 :DIRP : |BROYD|= 0.499D-02 |PRATT|= 0.307D-02 ANGLE= 13.1 DEGREES :DIRB : |BROYD|= 0.192D-01 |PRATT|= 0.125D-01 ANGLE= 19.8 DEGREES MSEC1 MIXING SCHEME WITH 0.144 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 6.6194202 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0414544 :CTO002: TOTAL CHARGE IN SPHERE 2 = 31.6488355 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 120.00000 120.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14812.663639 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 375.861 0.000 0.000 375.861 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 375.861 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 375.861000000 partial forces ------- FeSe.scf0 -------- --------- :ITE533:533. ITERATION --------- :NATO : 2 INDEPENDEND AND 4 TOTAL ATOMS IN UNITCELL SUBSTANCE: FeSe LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.12881 7.12881 10.43450 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 530.28024 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 80 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.31157E+00 :EFG001: EFG = 0.66227 *10**21 V / m**2 V20 TOT/SRF= 0.57355 -0.05223 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.33114 0.00000 0.00000 -0.33114 0.00000 0.00000 0.00000 -0.33114 0.00000 0.00000 -0.33114 0.00000 0.00000 0.00000 0.66227 0.00000 0.00000 0.66227 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 Se VCOUL-ZERO = 0.13154E+00 :EFG002: EFG = -3.88088 *10**21 V / m**2 V20 TOT/SRF= -3.36094 0.01113 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 1.94044 0.00000 0.00000 1.94044 0.00000 0.00000 0.00000 1.94044 0.00000 0.00000 1.94044 0.00000 0.00000 0.00000 -3.88088 0.00000 0.00000 -3.88088 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 1792.896 0.000 0.000 1792.896 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.5539852E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.5539852E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4425182E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4425182E-03 :DEN : DENSITY INTEGRALS = -6223.968410 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.66191 0.65422 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.42922 -0.66191 -0.76731 v5,v5c,v5x 0.17467 0.65422 -0.47955 :VZERY:v0,v0c,v0x -0.69297 0.00000 -0.69297 v5,v5c,v5x -0.69297 0.00000 -0.69297 :VZERX:v0,v0c,v0x 0.07562 0.75369 -0.67807 v5,v5c,v5x 0.07562 0.75369 -0.67807 ------- FeSe.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5725 E(BOTTOM)= -3.610 E(TOP)= -3.535 LOCAL ORBITAL :E2_0001: E( 2)= 0.2300 E(BOTTOM)= -0.020 E(TOP)= 0.480 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Se :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= 0.3000 APW+lo :E2_0002: E( 2)= -3.1250 E(BOTTOM)= -3.160 E(TOP)= -3.090 LOCAL ORBITAL :E0_0002: E( 0)= -1.0100 E(BOTTOM)= -1.550 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 551LOs: 54 RKM= 7.99 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5725718 -3.5725718 -3.5640931 -3.5640931 -3.5618810 :EIG00006: -3.5600006 -3.1203781 -3.1203195 -3.1198590 -3.1198377 :EIG00011: -3.1195446 -3.1195446 -3.1194968 -3.1194968 -3.1188632 :EIG00016: -3.1188199 -0.6602060 -0.5686391 -0.0393355 0.0774632 :EIG00021: 0.0939175 0.0939175 0.1493175 0.1591735 0.1591735 :EIG00026: 0.2817722 0.2851384 0.3273281 0.3429271 0.3429271 :EIG00031: 0.3764834 0.4280348 0.5276033 0.5276033 0.5882010 :EIG00036: 0.7355408 0.7974944 0.8920068 0.8920068 0.9147653 :EIG00041: 1.2871182 1.3449940 1.3581778 1.3705469 1.3755601 :EIG00046: 1.3783504 1.3783504 1.4302109 1.4683636 1.4683636 :EIG00051: 1.5877773 1.5877773 1.6773964 1.7093074 1.8904377 :EIG00056: 1.9667798 ******************************************************** :KPT : NUMBER OF K-POINTS: 819 ------- FeSe.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00022: 22 0.081371 0.146845 2.00000000 :BAN00023: 23 0.099659 0.156626 2.00000000 :BAN00024: 24 0.120564 0.178915 2.00000000 :BAN00025: 25 0.156207 0.238635 2.00000000 :BAN00026: 26 0.199840 0.285517 2.00000000 :BAN00027: 27 0.221259 0.298918 2.00000000 :BAN00028: 28 0.223007 0.327328 2.00000000 :BAN00029: 29 0.266347 0.356957 1.92543901 :BAN00030: 30 0.266347 0.356957 1.86293164 :BAN00031: 31 0.303827 0.453426 0.11692062 :BAN00032: 32 0.304091 0.454679 0.09470948 :BAN00033: 33 0.390955 0.527603 0.00000000 :BAN00034: 34 0.390955 0.527603 0.00000000 :BAN00035: 35 0.588201 0.851478 0.00000000 :BAN00036: 36 0.694821 0.862427 0.00000000 :BAN00037: 37 0.771366 0.970589 0.00000000 Energy to separate low and high energystates: -0.08934 :NLDA : NUMBER OF ELECTRONS = 60.000 :FLDA : F E R M I - ENERGY = 0.82766 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 60.000 :FER : F E R M I - ENERGY = 0.42377 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.042812 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3863 6.4411 6.1711 0.0346 2.1294 4.3117 0.0000 1.3577 1.2126 1.2469 2.3541 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0628 -0.6207 6.0478 -3.5360 0.0567 -0.6150 0.0065 -0.7512 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3236 0.0524 0.3932 0.1029 6.1144 0.2519 0.0281 0.1455 :VZZ001: EFG INSIDE SPHERE 1 = 0.310919 UP TO R = 2.38000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.647924 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.4029 2.188610.0434 0.0106 0.7444 1.4442 0.0000 2.0084 2.0079 2.0071 4.0199 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.2978 -0.5898 0.0150 -0.6830 9.9818 -3.1196 0.0002 -2.7232 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.1051 0.0797 2.1736 0.1002 0.0616 0.2114 0.0104 0.2498 :VZZ002: EFG INSIDE SPHERE 2 = -4.043557 UP TO R = 2.11000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 60.000000 :SUM : SUM OF EIGENVALUES = -103.131570298 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.0493869616 = 26.1712431678 sum_i Sigma_oo(i)*n(i)/2= 81.8995558528 *n/2= 81.9567567672 :EORB -0.721370119324 ------- FeSe.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.462511919 Ry :2S 001: 2S -59.387031142 Ry :2PP001: 2P* -51.089149792 Ry :2P 001: 2P -50.171736050 Ry :3S 001: 3S -6.059205653 Ry 2.ATOM Se 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 1416.751 0.000 0.000 -1416.751 :1S 002: 1S -918.023828049 Ry :2S 002: 2S -117.289743963 Ry :2PP002: 2P* -105.137302962 Ry :2P 002: 2P -102.067926495 Ry :3S 002: 3S -14.902864247 Ry :3PP002: 3P* -10.747569347 Ry :3P 002: 3P -10.316016923 Ry ------- FeSe.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.845794 0.000000 14883.055078 14888.900873 :RTO002: 2 54.256850 0.000000 39112.294253 39166.551103 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 6.6184851 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0418795 :NTO002: TOTAL CHARGE IN SPHERE 2 = 31.6475264 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 120.00000 119.99730 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 6.6194202 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0414544 :OTO002: TOTAL CHARGE IN SPHERE 2 = 31.6488355 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 120.00000 120.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0034303 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0011924 :DIS : CHARGE DISTANCE ( 0.0034303 for atom 1 spin 1) 0.0023113 :BIG check (qbig,qrms,qtot) 0.114D-02 0.182D-02 0.231D-02 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 8.77549 DISTAN 0.0006027 :CHARG: CLM CHARGE TOTAL 3.20579 DISTAN 0.0010442 :REDuction and DMIX in Broyd: 1.0954 0.2000 :INFO : Dynamic rescale 0.442D+01 :INFO : Number of Memory Steps 8 Skipping 9 :INFO : Reduction 0.7375 Expected 0.0148 Next 0.0175 All 0.7384 :INFO : Bounds 0.200D+00 0.200D+00 0.570D+01 0.200D+00 :DIRM : MEMORY 8/8 RESCALE 4.425 RED 0.738 PRED 0.015 NEXT 0.018 :INFO : DMIXM and Projections 0.200D+00 0.175D-01 :DIRP : |BROYD|= 0.406D-02 |PRATT|= 0.307D-02 ANGLE= 12.9 DEGREES :DIRB : |BROYD|= 0.160D-01 |PRATT|= 0.128D-01 ANGLE= 19.7 DEGREES MSEC1 MIXING SCHEME WITH 0.200 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 6.6195725 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0416166 :CTO002: TOTAL CHARGE IN SPHERE 2 = 31.6485972 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 120.00000 120.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14812.663614 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 376.145 0.000 0.000 376.145 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 0.000 376.145 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 376.145000000 partial forces ------- FeSe.scf0 -------- --------- :ITE534:534. ITERATION --------- :NATO : 2 INDEPENDEND AND 4 TOTAL ATOMS IN UNITCELL SUBSTANCE: FeSe LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.12881 7.12881 10.43450 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 530.28024 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 80 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.31170E+00 :EFG001: EFG = 0.61075 *10**21 V / m**2 V20 TOT/SRF= 0.52892 -0.05235 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.30537 0.00000 0.00000 -0.30537 0.00000 0.00000 0.00000 -0.30537 0.00000 0.00000 -0.30537 0.00000 0.00000 0.00000 0.61075 0.00000 0.00000 0.61075 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 Se VCOUL-ZERO = 0.13149E+00 :EFG002: EFG = -3.91687 *10**21 V / m**2 V20 TOT/SRF= -3.39211 0.01104 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 1.95843 0.00000 0.00000 1.95843 0.00000 0.00000 0.00000 1.95843 0.00000 0.00000 1.95843 0.00000 0.00000 0.00000 -3.91687 0.00000 0.00000 -3.91687 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 1794.743 0.000 0.000 1794.743 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.5534934E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.5534934E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4423652E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4423652E-03 :DEN : DENSITY INTEGRALS = -6223.955694 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.66183 0.65412 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.42924 -0.66183 -0.76741 v5,v5c,v5x 0.17460 0.65412 -0.47952 :VZERY:v0,v0c,v0x -0.69297 0.00000 -0.69297 v5,v5c,v5x -0.69297 0.00000 -0.69297 :VZERX:v0,v0c,v0x 0.07562 0.75365 -0.67803 v5,v5c,v5x 0.07562 0.75365 -0.67803 ------- FeSe.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5725 E(BOTTOM)= -3.610 E(TOP)= -3.535 LOCAL ORBITAL :E2_0001: E( 2)= 0.2300 E(BOTTOM)= -0.020 E(TOP)= 0.480 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Se :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= 0.3000 APW+lo :E2_0002: E( 2)= -3.1250 E(BOTTOM)= -3.160 E(TOP)= -3.090 LOCAL ORBITAL :E0_0002: E( 0)= -1.0100 E(BOTTOM)= -1.550 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 551LOs: 54 RKM= 7.99 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5727639 -3.5727639 -3.5642870 -3.5642870 -3.5617886 :EIG00006: -3.5599083 -3.1204908 -3.1204321 -3.1199730 -3.1199517 :EIG00011: -3.1196452 -3.1196452 -3.1195974 -3.1195974 -3.1189593 :EIG00016: -3.1189159 -0.6602391 -0.5686846 -0.0393404 0.0773795 :EIG00021: 0.0939098 0.0939098 0.1491861 0.1591502 0.1591502 :EIG00026: 0.2818386 0.2851816 0.3271418 0.3429072 0.3429072 :EIG00031: 0.3762901 0.4279768 0.5275499 0.5275499 0.5881899 :EIG00036: 0.7354684 0.7975260 0.8919892 0.8919892 0.9148050 :EIG00041: 1.2870958 1.3449888 1.3581633 1.3704978 1.3755476 :EIG00046: 1.3783743 1.3783743 1.4302057 1.4683287 1.4683287 :EIG00051: 1.5877316 1.5877316 1.6773662 1.7093099 1.8904124 :EIG00056: 1.9667236 ******************************************************** :KPT : NUMBER OF K-POINTS: 819 ------- FeSe.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00022: 22 0.081361 0.146792 2.00000000 :BAN00023: 23 0.099632 0.156499 2.00000000 :BAN00024: 24 0.120527 0.178895 2.00000000 :BAN00025: 25 0.156183 0.238537 2.00000000 :BAN00026: 26 0.199827 0.285585 2.00000000 :BAN00027: 27 0.221193 0.298946 2.00000000 :BAN00028: 28 0.223012 0.327142 2.00000000 :BAN00029: 29 0.266353 0.356939 1.92526599 :BAN00030: 30 0.266353 0.356939 1.86293301 :BAN00031: 31 0.303809 0.453368 0.11698211 :BAN00032: 32 0.304073 0.454622 0.09481889 :BAN00033: 33 0.390892 0.527550 0.00000000 :BAN00034: 34 0.390892 0.527550 0.00000000 :BAN00035: 35 0.588190 0.851482 0.00000000 :BAN00036: 36 0.694785 0.862397 0.00000000 :BAN00037: 37 0.771328 0.970557 0.00000000 Energy to separate low and high energystates: -0.08934 :NLDA : NUMBER OF ELECTRONS = 60.000 :FLDA : F E R M I - ENERGY = 0.82759 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 60.000 :FER : F E R M I - ENERGY = 0.42370 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.042867 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3863 6.4410 6.1713 0.0346 2.1294 4.3116 0.0000 1.3571 1.2134 1.2475 2.3534 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0627 -0.6208 6.0478 -3.5361 0.0567 -0.6150 0.0065 -0.7513 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3236 0.0524 0.3932 0.1029 6.1146 0.2519 0.0281 0.1455 :VZZ001: EFG INSIDE SPHERE 1 = 0.391461 UP TO R = 2.38000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.648069 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.4030 2.188710.0434 0.0106 0.7444 1.4443 0.0000 2.0084 2.0079 2.0071 4.0199 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.2979 -0.5899 0.0149 -0.6831 9.9818 -3.1197 0.0002 -2.7235 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.1051 0.0797 2.1738 0.1002 0.0615 0.2114 0.0104 0.2498 :VZZ002: EFG INSIDE SPHERE 2 = -4.037654 UP TO R = 2.11000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 60.000000 :SUM : SUM OF EIGENVALUES = -103.135865071 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.0493869616 = 26.1712431678 sum_i Sigma_oo(i)*n(i)/2= 81.8995558528 *n/2= 81.9567567672 :EORB -0.721370119324 ------- FeSe.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.462700837 Ry :2S 001: 2S -59.387272726 Ry :2PP001: 2P* -51.089387638 Ry :2P 001: 2P -50.171974177 Ry :3S 001: 3S -6.059316445 Ry 2.ATOM Se 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 1418.521 0.000 0.000 -1418.521 :1S 002: 1S -918.023917593 Ry :2S 002: 2S -117.289825967 Ry :2PP002: 2P* -105.137385108 Ry :2P 002: 2P -102.068008620 Ry :3S 002: 3S -14.902970910 Ry :3PP002: 3P* -10.747675931 Ry :3P 002: 3P -10.316123976 Ry ------- FeSe.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.844789 0.000000 14883.057481 14888.902270 :RTO002: 2 54.258471 0.000000 39112.293746 39166.552217 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 6.6180872 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0419338 :NTO002: TOTAL CHARGE IN SPHERE 2 = 31.6476711 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 120.00000 119.99730 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 6.6195725 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0416166 :OTO002: TOTAL CHARGE IN SPHERE 2 = 31.6485972 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 120.00000 120.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0024200 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0008416 :DIS : CHARGE DISTANCE ( 0.0024200 for atom 1 spin 1) 0.0016308 :BIG check (qbig,qrms,qtot) 0.807D-03 0.128D-02 0.163D-02 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 8.77529 DISTAN 0.0004239 :CHARG: CLM CHARGE TOTAL 3.20583 DISTAN 0.0007339 :REDuction and DMIX in Broyd: 1.0967 0.2000 :INFO : Dynamic rescale 0.423D+01 :INFO : Number of Memory Steps 8 Skipping 10 :INFO : Reduction 0.7030 Expected 0.0175 Next 0.0326 All 0.7029 :INFO : Bounds 0.285D+00 0.200D+00 0.306D+01 0.200D+00 :DIRM : MEMORY 8/8 RESCALE 4.231 RED 0.703 PRED 0.018 NEXT 0.033 :INFO : DMIXM and Projections 0.200D+00 0.326D-01 :DIRP : |BROYD|= 0.919D-02 |PRATT|= 0.206D-02 ANGLE= 13.1 DEGREES :DIRB : |BROYD|= 0.378D-01 |PRATT|= 0.894D-02 ANGLE= 19.8 DEGREES MSEC1 MIXING SCHEME WITH 0.200 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 6.6199284 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0420045 :CTO002: TOTAL CHARGE IN SPHERE 2 = 31.6480313 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 120.00000 120.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14812.663596 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 376.222 0.000 0.000 376.222 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 0.000 376.222 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 376.222000000 partial forces ------- FeSe.scf0 -------- --------- :ITE535:535. ITERATION --------- :NATO : 2 INDEPENDEND AND 4 TOTAL ATOMS IN UNITCELL SUBSTANCE: FeSe LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.12881 7.12881 10.43450 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 530.28024 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 80 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.31203E+00 :EFG001: EFG = 0.48976 *10**21 V / m**2 V20 TOT/SRF= 0.42414 -0.05263 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.24488 0.00000 0.00000 -0.24488 0.00000 0.00000 0.00000 -0.24488 0.00000 0.00000 -0.24488 0.00000 0.00000 0.00000 0.48976 0.00000 0.00000 0.48976 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 Se VCOUL-ZERO = 0.13139E+00 :EFG002: EFG = -4.00054 *10**21 V / m**2 V20 TOT/SRF= -3.46457 0.01083 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 2.00027 0.00000 0.00000 2.00027 0.00000 0.00000 0.00000 2.00027 0.00000 0.00000 2.00027 0.00000 0.00000 0.00000 -4.00054 0.00000 0.00000 -4.00054 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 1798.563 0.000 0.000 1798.563 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.5523235E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.5523235E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4420383E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4420383E-03 :DEN : DENSITY INTEGRALS = -6223.925960 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.66164 0.65386 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.42929 -0.66164 -0.76765 v5,v5c,v5x 0.17442 0.65386 -0.47944 :VZERY:v0,v0c,v0x -0.69298 0.00000 -0.69298 v5,v5c,v5x -0.69298 0.00000 -0.69298 :VZERX:v0,v0c,v0x 0.07564 0.75357 -0.67793 v5,v5c,v5x 0.07564 0.75357 -0.67793 ------- FeSe.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5725 E(BOTTOM)= -3.610 E(TOP)= -3.535 LOCAL ORBITAL :E2_0001: E( 2)= 0.2300 E(BOTTOM)= -0.020 E(TOP)= 0.480 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Se :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= 0.3000 APW+lo :E2_0002: E( 2)= -3.1250 E(BOTTOM)= -3.160 E(TOP)= -3.090 LOCAL ORBITAL :E0_0002: E( 0)= -1.0100 E(BOTTOM)= -1.550 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 551LOs: 54 RKM= 7.99 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5732066 -3.5732066 -3.5647338 -3.5647338 -3.5615595 :EIG00006: -3.5596794 -3.1207603 -3.1207015 -3.1202458 -3.1202246 :EIG00011: -3.1198872 -3.1198872 -3.1198394 -3.1198394 -3.1191908 :EIG00016: -3.1191475 -0.6603161 -0.5687910 -0.0393515 0.0771866 :EIG00021: 0.0938977 0.0938977 0.1488851 0.1590988 0.1590988 :EIG00026: 0.2820050 0.2852909 0.3267120 0.3428679 0.3428679 :EIG00031: 0.3758448 0.4278377 0.5274277 0.5274277 0.5881653 :EIG00036: 0.7353028 0.7976036 0.8919485 0.8919485 0.9149011 :EIG00041: 1.2870413 1.3449762 1.3581291 1.3703829 1.3755176 :EIG00046: 1.3784343 1.3784343 1.4301953 1.4682459 1.4682459 :EIG00051: 1.5876225 1.5876225 1.6772961 1.7093182 1.8903533 :EIG00056: 1.9665929 ******************************************************** :KPT : NUMBER OF K-POINTS: 819 ------- FeSe.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00022: 22 0.081342 0.146672 2.00000000 :BAN00023: 23 0.099577 0.156210 2.00000000 :BAN00024: 24 0.120447 0.178854 2.00000000 :BAN00025: 25 0.156128 0.238316 2.00000000 :BAN00026: 26 0.199805 0.285754 2.00000000 :BAN00027: 27 0.221044 0.299018 2.00000000 :BAN00028: 28 0.223032 0.326712 2.00000000 :BAN00029: 29 0.266380 0.356904 1.92485498 :BAN00030: 30 0.266380 0.356904 1.86293451 :BAN00031: 31 0.303776 0.453235 0.11713038 :BAN00032: 32 0.304040 0.454491 0.09508013 :BAN00033: 33 0.390753 0.527428 0.00000000 :BAN00034: 34 0.390753 0.527428 0.00000000 :BAN00035: 35 0.588165 0.851496 0.00000000 :BAN00036: 36 0.694702 0.862325 0.00000000 :BAN00037: 37 0.771239 0.970483 0.00000000 Energy to separate low and high energystates: -0.08935 :NLDA : NUMBER OF ELECTRONS = 60.000 :FLDA : F E R M I - ENERGY = 0.82746 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 60.000 :FER : F E R M I - ENERGY = 0.42354 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.042929 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3862 6.4408 6.1717 0.0346 2.1293 4.3115 0.0000 1.3557 1.2153 1.2489 2.3518 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0627 -0.6209 6.0478 -3.5363 0.0567 -0.6151 0.0065 -0.7514 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3235 0.0523 0.3930 0.1028 6.1150 0.2518 0.0281 0.1454 :VZZ001: EFG INSIDE SPHERE 1 = 0.580438 UP TO R = 2.38000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.648440 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.4030 2.189110.0433 0.0106 0.7445 1.4446 0.0000 2.0084 2.0079 2.0071 4.0199 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.2980 -0.5900 0.0149 -0.6833 9.9818 -3.1200 0.0002 -2.7242 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.1050 0.0796 2.1742 0.1001 0.0615 0.2114 0.0104 0.2497 :VZZ002: EFG INSIDE SPHERE 2 = -4.024802 UP TO R = 2.11000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 60.000000 :SUM : SUM OF EIGENVALUES = -103.145819596 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.0493869616 = 26.1712431678 sum_i Sigma_oo(i)*n(i)/2= 81.8995558528 *n/2= 81.9567567672 :EORB -0.721370119324 ------- FeSe.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.463135493 Ry :2S 001: 2S -59.387828387 Ry :2PP001: 2P* -51.089934795 Ry :2P 001: 2P -50.172521968 Ry :3S 001: 3S -6.059566828 Ry 2.ATOM Se 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 1422.381 0.000 0.000 -1422.381 :1S 002: 1S -918.024138115 Ry :2S 002: 2S -117.290026409 Ry :2PP002: 2P* -105.137586204 Ry :2P 002: 2P -102.068209620 Ry :3S 002: 3S -14.903227198 Ry :3PP002: 3P* -10.747932013 Ry :3P 002: 3P -10.316381114 Ry ------- FeSe.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.842401 0.000000 14883.063168 14888.905569 :RTO002: 2 54.262294 0.000000 39112.292646 39166.554940 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 6.6172198 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0419965 :NTO002: TOTAL CHARGE IN SPHERE 2 = 31.6480425 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 120.00000 119.99730 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 6.6199284 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0420045 :OTO002: TOTAL CHARGE IN SPHERE 2 = 31.6480313 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 120.00000 120.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0001127 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000153 :DIS : CHARGE DISTANCE ( 0.0001127 for atom 1 spin 1) 0.0000640 :BIG check (qbig,qrms,qtot) 0.376D-04 0.569D-04 0.640D-04 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 8.77479 DISTAN 0.0000160 :CHARG: CLM CHARGE TOTAL 3.20590 DISTAN 0.0000173 :REDuction and DMIX in Broyd: 1.0999 0.2000 :INFO : Dynamic rescale 0.409D+01 :INFO : Number of Memory Steps 8 Skipping 11 :INFO : Reduction 0.0314 Expected 0.0326 Next 0.9367 All 0.0245 :INFO : Bounds 0.400D+00 0.200D+00 0.107D+00 0.107D+00 :DIRM : MEMORY 8/8 RESCALE 4.093 RED 0.031 PRED 0.033 NEXT 0.937 :INFO : DMIXM and Projections 0.107D+00 0.937D+00 :DIRP : |BROYD|= 0.456D-04 |PRATT|= 0.401D-04 ANGLE= 47.9 DEGREES :DIRB : |BROYD|= 0.235D-03 |PRATT|= 0.117D-03 ANGLE= 34.0 DEGREES MSEC1 MIXING SCHEME WITH 0.107 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 6.6199253 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0420079 :CTO002: TOTAL CHARGE IN SPHERE 2 = 31.6480294 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 120.00000 120.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14812.663553 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 376.182 0.000 0.000 376.182 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 0.000 376.182 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 376.182000000 partial forces ------- FeSe.scf0 -------- --------- :ITE536:536. ITERATION --------- :NATO : 2 INDEPENDEND AND 4 TOTAL ATOMS IN UNITCELL SUBSTANCE: FeSe LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.12881 7.12881 10.43450 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 530.28024 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 80 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.31203E+00 :EFG001: EFG = 0.49059 *10**21 V / m**2 V20 TOT/SRF= 0.42486 -0.05263 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.24529 0.00000 0.00000 -0.24529 0.00000 0.00000 0.00000 -0.24529 0.00000 0.00000 -0.24529 0.00000 0.00000 0.00000 0.49059 0.00000 0.00000 0.49059 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 Se VCOUL-ZERO = 0.13139E+00 :EFG002: EFG = -4.00019 *10**21 V / m**2 V20 TOT/SRF= -3.46426 0.01083 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 2.00009 0.00000 0.00000 2.00009 0.00000 0.00000 0.00000 2.00009 0.00000 0.00000 2.00009 0.00000 0.00000 0.00000 -4.00019 0.00000 0.00000 -4.00019 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 1798.430 0.000 0.000 1798.430 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.5522935E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.5522935E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4420561E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4420561E-03 :DEN : DENSITY INTEGRALS = -6223.925453 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.66164 0.65386 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.42929 -0.66164 -0.76765 v5,v5c,v5x 0.17442 0.65386 -0.47944 :VZERY:v0,v0c,v0x -0.69298 0.00000 -0.69298 v5,v5c,v5x -0.69298 0.00000 -0.69298 :VZERX:v0,v0c,v0x 0.07564 0.75357 -0.67793 v5,v5c,v5x 0.07564 0.75357 -0.67793 ------- FeSe.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5725 E(BOTTOM)= -3.610 E(TOP)= -3.535 LOCAL ORBITAL :E2_0001: E( 2)= 0.2300 E(BOTTOM)= -0.020 E(TOP)= 0.480 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Se :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= 0.3000 APW+lo :E2_0002: E( 2)= -3.1250 E(BOTTOM)= -3.160 E(TOP)= -3.090 LOCAL ORBITAL :E0_0002: E( 0)= -1.0100 E(BOTTOM)= -1.550 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 551LOs: 54 RKM= 7.99 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5732120 -3.5732120 -3.5647393 -3.5647393 -3.5615664 :EIG00006: -3.5596863 -3.1207610 -3.1207022 -3.1202466 -3.1202253 :EIG00011: -3.1198883 -3.1198883 -3.1198405 -3.1198405 -3.1191920 :EIG00016: -3.1191487 -0.6603158 -0.5687906 -0.0393531 0.0771845 :EIG00021: 0.0938957 0.0938957 0.1488818 0.1590981 0.1590981 :EIG00026: 0.2820006 0.2852866 0.3267077 0.3428639 0.3428639 :EIG00031: 0.3758403 0.4278361 0.5274255 0.5274255 0.5881655 :EIG00036: 0.7353018 0.7976020 0.8919475 0.8919475 0.9149008 :EIG00041: 1.2870396 1.3449745 1.3581283 1.3703824 1.3755168 :EIG00046: 1.3784340 1.3784340 1.4301961 1.4682454 1.4682454 :EIG00051: 1.5876214 1.5876214 1.6772973 1.7093178 1.8903544 :EIG00056: 1.9665910 ******************************************************** :KPT : NUMBER OF K-POINTS: 819 ------- FeSe.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00022: 22 0.081340 0.146671 2.00000000 :BAN00023: 23 0.099575 0.156206 2.00000000 :BAN00024: 24 0.120445 0.178853 2.00000000 :BAN00025: 25 0.156127 0.238312 2.00000000 :BAN00026: 26 0.199801 0.285750 2.00000000 :BAN00027: 27 0.221041 0.299014 2.00000000 :BAN00028: 28 0.223029 0.326708 2.00000000 :BAN00029: 29 0.266375 0.356901 1.92485433 :BAN00030: 30 0.266375 0.356901 1.86293774 :BAN00031: 31 0.303771 0.453232 0.11712957 :BAN00032: 32 0.304035 0.454489 0.09507835 :BAN00033: 33 0.390749 0.527425 0.00000000 :BAN00034: 34 0.390749 0.527425 0.00000000 :BAN00035: 35 0.588165 0.851495 0.00000000 :BAN00036: 36 0.694701 0.862324 0.00000000 :BAN00037: 37 0.771237 0.970482 0.00000000 Energy to separate low and high energystates: -0.08935 :NLDA : NUMBER OF ELECTRONS = 60.000 :FLDA : F E R M I - ENERGY = 0.82745 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 60.000 :FER : F E R M I - ENERGY = 0.42345 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.044170 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3861 6.4410 6.1727 0.0346 2.1292 4.3119 0.0000 1.3602 1.2202 1.2394 2.3530 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0627 -0.6209 6.0478 -3.5363 0.0567 -0.6151 0.0065 -0.7514 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3234 0.0522 0.3933 0.1026 6.1161 0.2515 0.0281 0.1452 :VZZ001: EFG INSIDE SPHERE 1 = 0.311944 UP TO R = 2.38000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.646876 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.4029 2.187510.0434 0.0107 0.7443 1.4432 0.0000 2.0085 2.0080 2.0071 4.0199 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.2980 -0.5900 0.0149 -0.6833 9.9818 -3.1200 0.0002 -2.7242 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.1049 0.0793 2.1726 0.0997 0.0616 0.2113 0.0104 0.2497 :VZZ002: EFG INSIDE SPHERE 2 = -4.113812 UP TO R = 2.11000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 60.000000 :SUM : SUM OF EIGENVALUES = -103.151227124 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.1006470972 = 26.17582605 sum_i Sigma_oo(i)*n(i)/2= 81.9277110339 *n/2= 81.9570058642 :EORB -0.713871634308 ------- FeSe.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.463151852 Ry :2S 001: 2S -59.387840505 Ry :2PP001: 2P* -51.089947527 Ry :2P 001: 2P -50.172534642 Ry :3S 001: 3S -6.059573121 Ry 2.ATOM Se 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 1422.303 0.000 0.000 -1422.303 :1S 002: 1S -918.024141159 Ry :2S 002: 2S -117.290028967 Ry :2PP002: 2P* -105.137588859 Ry :2P 002: 2P -102.068212261 Ry :3S 002: 3S -14.903228200 Ry :3PP002: 3P* -10.747933013 Ry :3P 002: 3P -10.316382085 Ry ------- FeSe.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.841552 0.000000 14883.063354 14888.904905 :RTO002: 2 54.257796 0.000000 39112.292696 39166.550492 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 6.6178651 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0432375 :NTO002: TOTAL CHARGE IN SPHERE 2 = 31.6464788 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 120.00000 119.99730 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 6.6199253 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0420079 :OTO002: TOTAL CHARGE IN SPHERE 2 = 31.6480294 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 120.00000 120.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0020782 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0013834 :DIS : CHARGE DISTANCE ( 0.0020782 for atom 1 spin 1) 0.0017308 :BIG check (qbig,qrms,qtot) 0.693D-03 0.125D-02 0.173D-02 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 8.77479 DISTAN 0.0003189 :CHARG: CLM CHARGE TOTAL 3.20590 DISTAN 0.0006216 :REDuction and DMIX in Broyd: 1.0965 0.2000 :INFO : Dynamic rescale 0.412D+01 :INFO : Number of Memory Steps 8 Skipping 12 :INFO : Reduction 29.0821 Expected 0.9367 Next 0.0284 All 34.4260 :INFO : Bounds 0.534D-01 0.200D+00 0.353D+01 0.534D-01 :DIRM : MEMORY 8/8 RESCALE 4.116 RED 29.082 PRED 0.937 NEXT 0.028 :INFO : DMIXM and Projections 0.534D-01 0.284D-01 :DIRP : |BROYD|= 0.374D-04 |PRATT|= 0.403D-03 ANGLE= 76.8 DEGREES :DIRB : |BROYD|= 0.137D-03 |PRATT|= 0.201D-02 ANGLE= 75.7 DEGREES MSEC1 MIXING SCHEME WITH 0.053 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 6.6199296 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0420070 :CTO002: TOTAL CHARGE IN SPHERE 2 = 31.6480282 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 120.00000 120.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14812.661316 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 376.127 0.000 0.000 376.127 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 0.000 376.127 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 376.127000000 partial forces ------- FeSe.scf0 -------- --------- :ITE537:537. ITERATION --------- :NATO : 2 INDEPENDEND AND 4 TOTAL ATOMS IN UNITCELL SUBSTANCE: FeSe LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.12881 7.12881 10.43450 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 530.28024 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 80 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.31203E+00 :EFG001: EFG = 0.48940 *10**21 V / m**2 V20 TOT/SRF= 0.42383 -0.05263 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.24470 0.00000 0.00000 -0.24470 0.00000 0.00000 0.00000 -0.24470 0.00000 0.00000 -0.24470 0.00000 0.00000 0.00000 0.48940 0.00000 0.00000 0.48940 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 Se VCOUL-ZERO = 0.13139E+00 :EFG002: EFG = -4.00086 *10**21 V / m**2 V20 TOT/SRF= -3.46484 0.01083 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 2.00043 0.00000 0.00000 2.00043 0.00000 0.00000 0.00000 2.00043 0.00000 0.00000 2.00043 0.00000 0.00000 0.00000 -4.00086 0.00000 0.00000 -4.00086 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 1798.558 0.000 0.000 1798.558 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.5523059E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.5523059E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4420441E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4420441E-03 :DEN : DENSITY INTEGRALS = -6223.925706 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.66163 0.65386 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.42929 -0.66163 -0.76765 v5,v5c,v5x 0.17442 0.65386 -0.47944 :VZERY:v0,v0c,v0x -0.69298 0.00000 -0.69298 v5,v5c,v5x -0.69298 0.00000 -0.69298 :VZERX:v0,v0c,v0x 0.07564 0.75357 -0.67793 v5,v5c,v5x 0.07564 0.75357 -0.67793 ------- FeSe.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5725 E(BOTTOM)= -3.610 E(TOP)= -3.535 LOCAL ORBITAL :E2_0001: E( 2)= 0.2300 E(BOTTOM)= -0.020 E(TOP)= 0.480 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Se :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= 0.3000 APW+lo :E2_0002: E( 2)= -3.1250 E(BOTTOM)= -3.160 E(TOP)= -3.090 LOCAL ORBITAL :E0_0002: E( 0)= -1.0100 E(BOTTOM)= -1.550 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 551LOs: 54 RKM= 7.99 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5732109 -3.5732109 -3.5647381 -3.5647381 -3.5615612 :EIG00006: -3.5596812 -3.1207614 -3.1207026 -3.1202470 -3.1202257 :EIG00011: -3.1198882 -3.1198882 -3.1198404 -3.1198404 -3.1191919 :EIG00016: -3.1191485 -0.6603164 -0.5687914 -0.0393522 0.0771848 :EIG00021: 0.0938966 0.0938966 0.1488821 0.1590981 0.1590981 :EIG00026: 0.2820037 0.2852895 0.3267082 0.3428660 0.3428660 :EIG00031: 0.3758407 0.4278366 0.5274263 0.5274263 0.5881652 :EIG00036: 0.7353016 0.7976031 0.8919478 0.8919478 0.9149012 :EIG00041: 1.2870405 1.3449754 1.3581287 1.3703822 1.3755172 :EIG00046: 1.3784342 1.3784342 1.4301954 1.4682453 1.4682453 :EIG00051: 1.5876217 1.5876217 1.6772964 1.7093180 1.8903536 :EIG00056: 1.9665915 ******************************************************** :KPT : NUMBER OF K-POINTS: 819 ------- FeSe.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00022: 22 0.081341 0.146671 2.00000000 :BAN00023: 23 0.099576 0.156207 2.00000000 :BAN00024: 24 0.120446 0.178854 2.00000000 :BAN00025: 25 0.156127 0.238313 2.00000000 :BAN00026: 26 0.199803 0.285753 2.00000000 :BAN00027: 27 0.221042 0.299017 2.00000000 :BAN00028: 28 0.223031 0.326708 2.00000000 :BAN00029: 29 0.266378 0.356902 1.92485275 :BAN00030: 30 0.266378 0.356902 1.86293617 :BAN00031: 31 0.303774 0.453233 0.11713057 :BAN00032: 32 0.304038 0.454490 0.09508051 :BAN00033: 33 0.390751 0.527426 0.00000000 :BAN00034: 34 0.390751 0.527426 0.00000000 :BAN00035: 35 0.588165 0.851495 0.00000000 :BAN00036: 36 0.694701 0.862324 0.00000000 :BAN00037: 37 0.771238 0.970482 0.00000000 Energy to separate low and high energystates: -0.08935 :NLDA : NUMBER OF ELECTRONS = 60.000 :FLDA : F E R M I - ENERGY = 0.82745 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 60.000 :FER : F E R M I - ENERGY = 0.42345 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.044158 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3861 6.4410 6.1727 0.0346 2.1292 4.3119 0.0000 1.3602 1.2202 1.2394 2.3530 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0627 -0.6209 6.0478 -3.5363 0.0567 -0.6151 0.0065 -0.7514 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3234 0.0522 0.3933 0.1026 6.1161 0.2515 0.0281 0.1452 :VZZ001: EFG INSIDE SPHERE 1 = 0.313109 UP TO R = 2.38000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.646884 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.4029 2.187510.0434 0.0107 0.7443 1.4432 0.0000 2.0085 2.0080 2.0071 4.0199 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.2980 -0.5900 0.0149 -0.6833 9.9818 -3.1200 0.0002 -2.7242 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.1049 0.0793 2.1726 0.0997 0.0616 0.2113 0.0104 0.2497 :VZZ002: EFG INSIDE SPHERE 2 = -4.113673 UP TO R = 2.11000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 60.000000 :SUM : SUM OF EIGENVALUES = -103.151178023 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.1006470972 = 26.17582605 sum_i Sigma_oo(i)*n(i)/2= 81.9277110339 *n/2= 81.9570058642 :EORB -0.713871634308 ------- FeSe.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.463139661 Ry :2S 001: 2S -59.387833741 Ry :2PP001: 2P* -51.089940056 Ry :2P 001: 2P -50.172527236 Ry :3S 001: 3S -6.059570509 Ry 2.ATOM Se 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 1422.385 0.000 0.000 -1422.385 :1S 002: 1S -918.024139140 Ry :2S 002: 2S -117.290027467 Ry :2PP002: 2P* -105.137587255 Ry :2P 002: 2P -102.068210672 Ry :3S 002: 3S -14.903228292 Ry :3PP002: 3P* -10.747933107 Ry :3P 002: 3P -10.316382210 Ry ------- FeSe.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.841543 0.000000 14883.063210 14888.904752 :RTO002: 2 54.257821 0.000000 39112.292647 39166.550469 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 6.6178754 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0432249 :NTO002: TOTAL CHARGE IN SPHERE 2 = 31.6464863 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 120.00000 119.99730 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 6.6199296 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0420070 :OTO002: TOTAL CHARGE IN SPHERE 2 = 31.6480282 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 120.00000 120.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0020864 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0013753 :DIS : CHARGE DISTANCE ( 0.0020864 for atom 1 spin 1) 0.0017308 :BIG check (qbig,qrms,qtot) 0.695D-03 0.125D-02 0.173D-02 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 8.77479 DISTAN 0.0003179 :CHARG: CLM CHARGE TOTAL 3.20590 DISTAN 0.0006211 :REDuction and DMIX in Broyd: 1.0965 0.2000 :INFO : Dynamic rescale 0.414D+01 :INFO : Number of Memory Steps 8 Skipping 13 :INFO : Reduction 0.9980 Expected 0.0284 Next 0.0205 All 0.9991 :INFO : Bounds 0.534D-01 0.200D+00 0.489D+01 0.534D-01 :DIRM : MEMORY 8/8 RESCALE 4.139 RED 0.998 PRED 0.028 NEXT 0.020 :INFO : DMIXM and Projections 0.534D-01 0.205D-01 :DIRP : |BROYD|= 0.131D-03 |PRATT|= 0.405D-03 ANGLE= 106.1 DEGREES :DIRB : |BROYD|= 0.416D-03 |PRATT|= 0.201D-02 ANGLE= 110.0 DEGREES MSEC1 MIXING SCHEME WITH 0.053 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 6.6199146 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0420104 :CTO002: TOTAL CHARGE IN SPHERE 2 = 31.6480323 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 120.00000 120.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14812.661314 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 376.173 0.000 0.000 376.173 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 0.000 376.173 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 376.173000000 partial forces ------- FeSe.scf0 -------- --------- :ITE538:538. ITERATION --------- :NATO : 2 INDEPENDEND AND 4 TOTAL ATOMS IN UNITCELL SUBSTANCE: FeSe LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.12881 7.12881 10.43450 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 530.28024 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 80 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.31203E+00 :EFG001: EFG = 0.49320 *10**21 V / m**2 V20 TOT/SRF= 0.42713 -0.05264 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.24660 0.00000 0.00000 -0.24660 0.00000 0.00000 0.00000 -0.24660 0.00000 0.00000 -0.24660 0.00000 0.00000 0.00000 0.49320 0.00000 0.00000 0.49320 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 Se VCOUL-ZERO = 0.13139E+00 :EFG002: EFG = -3.99832 *10**21 V / m**2 V20 TOT/SRF= -3.46265 0.01085 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 1.99916 0.00000 0.00000 1.99916 0.00000 0.00000 0.00000 1.99916 0.00000 0.00000 1.99916 0.00000 0.00000 0.00000 -3.99832 0.00000 0.00000 -3.99832 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 1798.034 0.000 0.000 1798.034 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.5522700E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.5522700E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4420808E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4420808E-03 :DEN : DENSITY INTEGRALS = -6223.924973 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.66164 0.65386 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.42929 -0.66164 -0.76765 v5,v5c,v5x 0.17442 0.65386 -0.47944 :VZERY:v0,v0c,v0x -0.69298 0.00000 -0.69298 v5,v5c,v5x -0.69298 0.00000 -0.69298 :VZERX:v0,v0c,v0x 0.07564 0.75357 -0.67794 v5,v5c,v5x 0.07564 0.75357 -0.67794 ------- FeSe.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5725 E(BOTTOM)= -3.610 E(TOP)= -3.535 LOCAL ORBITAL :E2_0001: E( 2)= 0.2300 E(BOTTOM)= -0.020 E(TOP)= 0.480 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Se :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= 0.3000 APW+lo :E2_0002: E( 2)= -3.1250 E(BOTTOM)= -3.160 E(TOP)= -3.090 LOCAL ORBITAL :E0_0002: E( 0)= -1.0100 E(BOTTOM)= -1.550 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 551LOs: 54 RKM= 7.99 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5732120 -3.5732120 -3.5647393 -3.5647393 -3.5615747 :EIG00006: -3.5596946 -3.1207601 -3.1207013 -3.1202457 -3.1202245 :EIG00011: -3.1198886 -3.1198886 -3.1198408 -3.1198408 -3.1191928 :EIG00016: -3.1191494 -0.6603142 -0.5687887 -0.0393548 0.0771847 :EIG00021: 0.0938951 0.0938951 0.1488832 0.1590990 0.1590990 :EIG00026: 0.2819961 0.2852823 0.3267090 0.3428614 0.3428614 :EIG00031: 0.3758419 0.4278348 0.5274249 0.5274249 0.5881665 :EIG00036: 0.7353031 0.7976005 0.8919470 0.8919470 0.9149010 :EIG00041: 1.2870376 1.3449731 1.3581277 1.3703835 1.3755160 :EIG00046: 1.3784341 1.3784341 1.4301979 1.4682456 1.4682456 :EIG00051: 1.5876207 1.5876207 1.6772990 1.7093177 1.8903557 :EIG00056: 1.9665905 ******************************************************** :KPT : NUMBER OF K-POINTS: 819 ------- FeSe.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00022: 22 0.081339 0.146673 2.00000000 :BAN00023: 23 0.099575 0.156208 2.00000000 :BAN00024: 24 0.120446 0.178854 2.00000000 :BAN00025: 25 0.156128 0.238312 2.00000000 :BAN00026: 26 0.199799 0.285745 2.00000000 :BAN00027: 27 0.221041 0.299010 2.00000000 :BAN00028: 28 0.223027 0.326709 2.00000000 :BAN00029: 29 0.266372 0.356899 1.92485838 :BAN00030: 30 0.266372 0.356899 1.86293898 :BAN00031: 31 0.303768 0.453231 0.11712801 :BAN00032: 32 0.304032 0.454487 0.09507464 :BAN00033: 33 0.390747 0.527425 0.00000000 :BAN00034: 34 0.390747 0.527425 0.00000000 :BAN00035: 35 0.588166 0.851496 0.00000000 :BAN00036: 36 0.694700 0.862324 0.00000000 :BAN00037: 37 0.771236 0.970482 0.00000000 Energy to separate low and high energystates: -0.08935 :NLDA : NUMBER OF ELECTRONS = 60.000 :FLDA : F E R M I - ENERGY = 0.82745 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 60.000 :FER : F E R M I - ENERGY = 0.42345 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.044185 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3861 6.4410 6.1727 0.0346 2.1292 4.3119 0.0000 1.3602 1.2202 1.2393 2.3531 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0627 -0.6209 6.0478 -3.5363 0.0567 -0.6151 0.0065 -0.7514 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3234 0.0522 0.3933 0.1026 6.1161 0.2515 0.0281 0.1452 :VZZ001: EFG INSIDE SPHERE 1 = 0.309551 UP TO R = 2.38000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.646866 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.4029 2.187510.0434 0.0107 0.7443 1.4432 0.0000 2.0085 2.0080 2.0071 4.0199 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.2980 -0.5900 0.0149 -0.6833 9.9818 -3.1200 0.0002 -2.7242 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.1049 0.0793 2.1726 0.0997 0.0616 0.2113 0.0104 0.2497 :VZZ002: EFG INSIDE SPHERE 2 = -4.114328 UP TO R = 2.11000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 60.000000 :SUM : SUM OF EIGENVALUES = -103.151270968 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.1006470972 = 26.17582605 sum_i Sigma_oo(i)*n(i)/2= 81.9277110339 *n/2= 81.9570058642 :EORB -0.713871634308 ------- FeSe.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.463181225 Ry :2S 001: 2S -59.387853911 Ry :2PP001: 2P* -51.089962964 Ry :2P 001: 2P -50.172549896 Ry :3S 001: 3S -6.059576040 Ry 2.ATOM Se 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 1422.052 0.000 0.000 -1422.052 :1S 002: 1S -918.024146074 Ry :2S 002: 2S -117.290032171 Ry :2PP002: 2P* -105.137592343 Ry :2P 002: 2P -102.068215705 Ry :3S 002: 3S -14.903228230 Ry :3PP002: 3P* -10.747933037 Ry :3P 002: 3P -10.316382047 Ry ------- FeSe.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.841564 0.000000 14883.063726 14888.905290 :RTO002: 2 54.257744 0.000000 39112.292801 39166.550545 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 6.6178558 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0432522 :NTO002: TOTAL CHARGE IN SPHERE 2 = 31.6464688 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 120.00000 119.99730 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 6.6199146 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0420104 :OTO002: TOTAL CHARGE IN SPHERE 2 = 31.6480323 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 120.00000 120.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0020676 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0013964 :DIS : CHARGE DISTANCE ( 0.0020676 for atom 1 spin 1) 0.0017320 :BIG check (qbig,qrms,qtot) 0.689D-03 0.125D-02 0.173D-02 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 8.77479 DISTAN 0.0003212 :CHARG: CLM CHARGE TOTAL 3.20590 DISTAN 0.0006236 :REDuction and DMIX in Broyd: 1.0965 0.2000 :INFO : Dynamic rescale 0.416D+01 :INFO : Number of Memory Steps 8 Skipping 14 :INFO : Reduction 1.0073 Expected 0.0205 Next 0.0142 All 1.0043 :INFO : Bounds 0.532D-01 0.200D+00 0.706D+01 0.532D-01 :DIRM : MEMORY 8/8 RESCALE 4.162 RED 1.007 PRED 0.020 NEXT 0.014 :INFO : DMIXM and Projections 0.532D-01 0.142D-01 :DIRP : |BROYD|= 0.176D-03 |PRATT|= 0.409D-03 ANGLE= 112.2 DEGREES :DIRB : |BROYD|= 0.433D-03 |PRATT|= 0.201D-02 ANGLE= 124.8 DEGREES MSEC1 MIXING SCHEME WITH 0.053 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 6.6199009 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0420121 :CTO002: TOTAL CHARGE IN SPHERE 2 = 31.6480374 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 120.00000 120.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14812.661321 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 375.982 0.000 0.000 375.982 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 0.000 375.982 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 375.982000000 partial forces ------- FeSe.scf0 -------- --------- :ITE539:539. ITERATION --------- :NATO : 2 INDEPENDEND AND 4 TOTAL ATOMS IN UNITCELL SUBSTANCE: FeSe LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.12881 7.12881 10.43450 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 530.28024 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 80 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.31203E+00 :EFG001: EFG = 0.49599 *10**21 V / m**2 V20 TOT/SRF= 0.42954 -0.05265 V22 TOT/SRF= 0.00000 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 0.49599 0.00000 0.00000 0.49599 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 Se VCOUL-ZERO = 0.13139E+00 :EFG002: EFG = -3.99503 *10**21 V / m**2 V20 TOT/SRF= -3.45980 0.01088 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 1.99752 0.00000 0.00000 1.99752 0.00000 0.00000 0.00000 1.99752 0.00000 0.00000 1.99752 0.00000 0.00000 0.00000 -3.99503 0.00000 0.00000 -3.99503 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 1797.275 0.000 0.000 1797.275 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.5522556E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.5522556E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4421008E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4421008E-03 :DEN : DENSITY INTEGRALS = -6223.924614 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.66164 0.65385 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.42929 -0.66164 -0.76765 v5,v5c,v5x 0.17441 0.65385 -0.47944 :VZERY:v0,v0c,v0x -0.69298 0.00000 -0.69298 v5,v5c,v5x -0.69298 0.00000 -0.69298 :VZERX:v0,v0c,v0x 0.07564 0.75358 -0.67794 v5,v5c,v5x 0.07564 0.75358 -0.67794 ------- FeSe.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5725 E(BOTTOM)= -3.610 E(TOP)= -3.535 LOCAL ORBITAL :E2_0001: E( 2)= 0.2300 E(BOTTOM)= -0.020 E(TOP)= 0.480 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Se :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= 0.3000 APW+lo :E2_0002: E( 2)= -3.1250 E(BOTTOM)= -3.160 E(TOP)= -3.090 LOCAL ORBITAL :E0_0002: E( 0)= -1.0100 E(BOTTOM)= -1.550 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 551LOs: 54 RKM= 7.99 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5732071 -3.5732071 -3.5647343 -3.5647343 -3.5615772 :EIG00006: -3.5596971 -3.1207578 -3.1206991 -3.1202435 -3.1202222 :EIG00011: -3.1198884 -3.1198884 -3.1198405 -3.1198405 -3.1191932 :EIG00016: -3.1191499 -0.6603117 -0.5687857 -0.0393566 0.0771865 :EIG00021: 0.0938979 0.0938979 0.1488885 0.1591021 0.1591021 :EIG00026: 0.2819971 0.2852820 0.3267146 0.3428629 0.3428629 :EIG00031: 0.3758484 0.4278330 0.5274271 0.5274271 0.5881682 :EIG00036: 0.7353063 0.7976018 0.8919467 0.8919467 0.9149038 :EIG00041: 1.2870356 1.3449734 1.3581276 1.3703862 1.3755150 :EIG00046: 1.3784355 1.3784355 1.4302013 1.4682469 1.4682469 :EIG00051: 1.5876203 1.5876203 1.6772993 1.7093186 1.8903556 :EIG00056: 1.9665916 ******************************************************** :KPT : NUMBER OF K-POINTS: 819 ------- FeSe.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00022: 22 0.081342 0.146677 2.00000000 :BAN00023: 23 0.099578 0.156213 2.00000000 :BAN00024: 24 0.120449 0.178857 2.00000000 :BAN00025: 25 0.156131 0.238316 2.00000000 :BAN00026: 26 0.199801 0.285746 2.00000000 :BAN00027: 27 0.221043 0.299010 2.00000000 :BAN00028: 28 0.223028 0.326715 2.00000000 :BAN00029: 29 0.266373 0.356900 1.92486355 :BAN00030: 30 0.266373 0.356900 1.86293600 :BAN00031: 31 0.303770 0.453232 0.11712745 :BAN00032: 32 0.304033 0.454489 0.09507299 :BAN00033: 33 0.390750 0.527427 0.00000000 :BAN00034: 34 0.390750 0.527427 0.00000000 :BAN00035: 35 0.588168 0.851498 0.00000000 :BAN00036: 36 0.694701 0.862324 0.00000000 :BAN00037: 37 0.771237 0.970483 0.00000000 Energy to separate low and high energystates: -0.08936 :NLDA : NUMBER OF ELECTRONS = 60.000 :FLDA : F E R M I - ENERGY = 0.82745 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 60.000 :FER : F E R M I - ENERGY = 0.42345 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.044177 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3861 6.4410 6.1727 0.0346 2.1292 4.3119 0.0000 1.3602 1.2201 1.2393 2.3531 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0627 -0.6209 6.0478 -3.5363 0.0567 -0.6151 0.0065 -0.7514 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3234 0.0522 0.3933 0.1026 6.1161 0.2515 0.0281 0.1452 :VZZ001: EFG INSIDE SPHERE 1 = 0.307449 UP TO R = 2.38000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.646866 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.4029 2.187510.0434 0.0107 0.7443 1.4432 0.0000 2.0085 2.0080 2.0071 4.0199 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.2980 -0.5900 0.0149 -0.6833 9.9818 -3.1200 0.0002 -2.7242 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.1049 0.0793 2.1726 0.0997 0.0616 0.2113 0.0104 0.2497 :VZZ002: EFG INSIDE SPHERE 2 = -4.115380 UP TO R = 2.11000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 60.000000 :SUM : SUM OF EIGENVALUES = -103.151160035 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.1006470972 = 26.17582605 sum_i Sigma_oo(i)*n(i)/2= 81.9277110339 *n/2= 81.9570058642 :EORB -0.713871634308 ------- FeSe.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.463225809 Ry :2S 001: 2S -59.387867974 Ry :2PP001: 2P* -51.089980804 Ry :2P 001: 2P -50.172567398 Ry :3S 001: 3S -6.059573442 Ry 2.ATOM Se 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 1421.567 0.000 0.000 -1421.567 :1S 002: 1S -918.024150857 Ry :2S 002: 2S -117.290033391 Ry :2PP002: 2P* -105.137594002 Ry :2P 002: 2P -102.068217301 Ry :3S 002: 3S -14.903227569 Ry :3PP002: 3P* -10.747932363 Ry :3P 002: 3P -10.316381334 Ry ------- FeSe.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.841568 0.000000 14883.064331 14888.905899 :RTO002: 2 54.257683 0.000000 39112.292898 39166.550581 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 6.6178710 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0432445 :NTO002: TOTAL CHARGE IN SPHERE 2 = 31.6464689 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 120.00000 119.99730 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 6.6199009 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0420121 :OTO002: TOTAL CHARGE IN SPHERE 2 = 31.6480374 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 120.00000 120.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0020761 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0014037 :DIS : CHARGE DISTANCE ( 0.0020761 for atom 1 spin 1) 0.0017399 :BIG check (qbig,qrms,qtot) 0.692D-03 0.125D-02 0.174D-02 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 8.77478 DISTAN 0.0003248 :CHARG: CLM CHARGE TOTAL 3.20590 DISTAN 0.0006285 :REDuction and DMIX in Broyd: 1.0965 0.2000 :INFO : Dynamic rescale 0.419D+01 :INFO : Number of Memory Steps 8 Skipping 15 :INFO : Reduction 1.0095 Expected 0.0142 Next 0.0143 All 1.0079 :INFO : Bounds 0.528D-01 0.200D+00 0.698D+01 0.528D-01 :DIRM : MEMORY 8/8 RESCALE 4.186 RED 1.009 PRED 0.014 NEXT 0.014 :INFO : DMIXM and Projections 0.528D-01 0.143D-01 :DIRP : |BROYD|= 0.177D-04 |PRATT|= 0.413D-03 ANGLE= 64.6 DEGREES :DIRB : |BROYD|= 0.361D-04 |PRATT|= 0.201D-02 ANGLE= 51.3 DEGREES MSEC1 MIXING SCHEME WITH 0.053 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 6.6199000 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0420133 :CTO002: TOTAL CHARGE IN SPHERE 2 = 31.6480367 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 120.00000 120.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14812.661319 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 375.708 0.000 0.000 375.708 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 375.708 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 375.708000000 partial forces ------- FeSe.scf0 -------- --------- :ITE540:540. ITERATION --------- :NATO : 2 INDEPENDEND AND 4 TOTAL ATOMS IN UNITCELL SUBSTANCE: FeSe LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.12881 7.12881 10.43450 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 530.28024 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 80 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.31203E+00 :EFG001: EFG = 0.49592 *10**21 V / m**2 V20 TOT/SRF= 0.42948 -0.05265 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.24796 0.00000 0.00000 -0.24796 0.00000 0.00000 0.00000 -0.24796 0.00000 0.00000 -0.24796 0.00000 0.00000 0.00000 0.49592 0.00000 0.00000 0.49592 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 Se VCOUL-ZERO = 0.13139E+00 :EFG002: EFG = -3.99535 *10**21 V / m**2 V20 TOT/SRF= -3.46007 0.01088 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 1.99767 0.00000 0.00000 1.99767 0.00000 0.00000 0.00000 1.99767 0.00000 0.00000 1.99767 0.00000 0.00000 0.00000 -3.99535 0.00000 0.00000 -3.99535 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 1797.384 0.000 0.000 1797.384 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.5522554E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.5522554E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4421015E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4421015E-03 :DEN : DENSITY INTEGRALS = -6223.924562 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.66164 0.65385 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.42929 -0.66164 -0.76765 v5,v5c,v5x 0.17441 0.65385 -0.47944 :VZERY:v0,v0c,v0x -0.69298 0.00000 -0.69298 v5,v5c,v5x -0.69298 0.00000 -0.69298 :VZERX:v0,v0c,v0x 0.07564 0.75358 -0.67794 v5,v5c,v5x 0.07564 0.75358 -0.67794 ------- FeSe.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5725 E(BOTTOM)= -3.610 E(TOP)= -3.535 LOCAL ORBITAL :E2_0001: E( 2)= 0.2300 E(BOTTOM)= -0.020 E(TOP)= 0.480 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Se :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= 0.3000 APW+lo :E2_0002: E( 2)= -3.1250 E(BOTTOM)= -3.160 E(TOP)= -3.090 LOCAL ORBITAL :E0_0002: E( 0)= -1.0100 E(BOTTOM)= -1.550 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 551LOs: 54 RKM= 7.99 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5732073 -3.5732073 -3.5647345 -3.5647345 -3.5615772 :EIG00006: -3.5596971 -3.1207588 -3.1207000 -3.1202444 -3.1202232 :EIG00011: -3.1198891 -3.1198891 -3.1198413 -3.1198413 -3.1191939 :EIG00016: -3.1191506 -0.6603121 -0.5687862 -0.0393566 0.0771863 :EIG00021: 0.0938975 0.0938975 0.1488881 0.1591017 0.1591017 :EIG00026: 0.2819969 0.2852820 0.3267142 0.3428627 0.3428627 :EIG00031: 0.3758480 0.4278333 0.5274269 0.5274269 0.5881678 :EIG00036: 0.7353059 0.7976016 0.8919466 0.8919466 0.9149035 :EIG00041: 1.2870360 1.3449735 1.3581275 1.3703860 1.3755152 :EIG00046: 1.3784351 1.3784351 1.4302009 1.4682469 1.4682469 :EIG00051: 1.5876204 1.5876204 1.6772994 1.7093184 1.8903556 :EIG00056: 1.9665915 ******************************************************** :KPT : NUMBER OF K-POINTS: 819 ------- FeSe.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00022: 22 0.081342 0.146677 2.00000000 :BAN00023: 23 0.099578 0.156212 2.00000000 :BAN00024: 24 0.120449 0.178857 2.00000000 :BAN00025: 25 0.156131 0.238316 2.00000000 :BAN00026: 26 0.199801 0.285746 2.00000000 :BAN00027: 27 0.221043 0.299010 2.00000000 :BAN00028: 28 0.223028 0.326714 2.00000000 :BAN00029: 29 0.266373 0.356900 1.92486335 :BAN00030: 30 0.266373 0.356900 1.86293641 :BAN00031: 31 0.303769 0.453232 0.11712730 :BAN00032: 32 0.304033 0.454489 0.09507294 :BAN00033: 33 0.390750 0.527427 0.00000000 :BAN00034: 34 0.390750 0.527427 0.00000000 :BAN00035: 35 0.588168 0.851498 0.00000000 :BAN00036: 36 0.694701 0.862324 0.00000000 :BAN00037: 37 0.771237 0.970483 0.00000000 Energy to separate low and high energystates: -0.08936 :NLDA : NUMBER OF ELECTRONS = 60.000 :FLDA : F E R M I - ENERGY = 0.82745 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 60.000 :FER : F E R M I - ENERGY = 0.42345 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.044178 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3861 6.4410 6.1727 0.0346 2.1292 4.3119 0.0000 1.3602 1.2201 1.2393 2.3531 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0627 -0.6209 6.0478 -3.5363 0.0567 -0.6151 0.0065 -0.7514 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3234 0.0522 0.3933 0.1026 6.1161 0.2515 0.0281 0.1452 :VZZ001: EFG INSIDE SPHERE 1 = 0.307497 UP TO R = 2.38000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.646867 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.4029 2.187510.0434 0.0107 0.7443 1.4432 0.0000 2.0085 2.0080 2.0071 4.0199 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.2980 -0.5900 0.0149 -0.6833 9.9818 -3.1200 0.0002 -2.7242 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.1049 0.0793 2.1726 0.0997 0.0616 0.2113 0.0104 0.2497 :VZZ002: EFG INSIDE SPHERE 2 = -4.115280 UP TO R = 2.11000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 60.000000 :SUM : SUM OF EIGENVALUES = -103.151186174 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.1006470972 = 26.17582605 sum_i Sigma_oo(i)*n(i)/2= 81.9277110339 *n/2= 81.9570058642 :EORB -0.713871634308 ------- FeSe.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.463224002 Ry :2S 001: 2S -59.387867497 Ry :2PP001: 2P* -51.089980167 Ry :2P 001: 2P -50.172566775 Ry :3S 001: 3S -6.059573607 Ry 2.ATOM Se 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 1421.634 0.000 0.000 -1421.634 :1S 002: 1S -918.024152241 Ry :2S 002: 2S -117.290034914 Ry :2PP002: 2P* -105.137595533 Ry :2P 002: 2P -102.068218831 Ry :3S 002: 3S -14.903228366 Ry :3PP002: 3P* -10.747933159 Ry :3P 002: 3P -10.316382116 Ry ------- FeSe.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.841571 0.000000 14883.064300 14888.905870 :RTO002: 2 54.257698 0.000000 39112.292917 39166.550614 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 6.6178700 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0432449 :NTO002: TOTAL CHARGE IN SPHERE 2 = 31.6464689 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 120.00000 119.99730 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 6.6199000 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0420133 :OTO002: TOTAL CHARGE IN SPHERE 2 = 31.6480367 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 120.00000 120.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0020760 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0014030 :DIS : CHARGE DISTANCE ( 0.0020760 for atom 1 spin 1) 0.0017395 :BIG check (qbig,qrms,qtot) 0.692D-03 0.125D-02 0.174D-02 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 8.77478 DISTAN 0.0003244 :CHARG: CLM CHARGE TOTAL 3.20590 DISTAN 0.0006282 :REDuction and DMIX in Broyd: 1.0965 0.2000 :INFO : Dynamic rescale 0.421D+01 :INFO : Number of Memory Steps 8 Skipping 16 :INFO : Reduction 0.9992 Expected 0.0143 Next 0.0139 All 0.9994 :INFO : Bounds 0.528D-01 0.200D+00 0.718D+01 0.528D-01 :DIRM : MEMORY 8/8 RESCALE 4.211 RED 0.999 PRED 0.014 NEXT 0.014 :INFO : DMIXM and Projections 0.528D-01 0.139D-01 :DIRP : |BROYD|= 0.222D-04 |PRATT|= 0.415D-03 ANGLE= 110.2 DEGREES :DIRB : |BROYD|= 0.477D-04 |PRATT|= 0.201D-02 ANGLE= 112.7 DEGREES MSEC1 MIXING SCHEME WITH 0.053 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 6.6199038 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0420105 :CTO002: TOTAL CHARGE IN SPHERE 2 = 31.6480376 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 120.00000 120.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14812.661320 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 375.750 0.000 0.000 375.750 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 375.750 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 375.750000000 partial forces ------- FeSe.scf0 -------- --------- :ITE541:541. ITERATION --------- :NATO : 2 INDEPENDEND AND 4 TOTAL ATOMS IN UNITCELL SUBSTANCE: FeSe LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.12881 7.12881 10.43450 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 530.28024 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 80 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.31204E+00 :EFG001: EFG = 0.49584 *10**21 V / m**2 V20 TOT/SRF= 0.42941 -0.05265 V22 TOT/SRF= 0.00000 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 0.49584 0.00000 0.00000 0.49584 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 Se VCOUL-ZERO = 0.13139E+00 :EFG002: EFG = -3.99504 *10**21 V / m**2 V20 TOT/SRF= -3.45980 0.01088 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 1.99752 0.00000 0.00000 1.99752 0.00000 0.00000 0.00000 1.99752 0.00000 0.00000 1.99752 0.00000 0.00000 0.00000 -3.99504 0.00000 0.00000 -3.99504 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 1797.223 0.000 0.000 1797.223 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.5522571E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.5522571E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4420979E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4420979E-03 :DEN : DENSITY INTEGRALS = -6223.924715 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.66164 0.65385 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.42929 -0.66164 -0.76765 v5,v5c,v5x 0.17441 0.65385 -0.47944 :VZERY:v0,v0c,v0x -0.69298 0.00000 -0.69298 v5,v5c,v5x -0.69298 0.00000 -0.69298 :VZERX:v0,v0c,v0x 0.07564 0.75358 -0.67794 v5,v5c,v5x 0.07564 0.75358 -0.67794 ------- FeSe.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5725 E(BOTTOM)= -3.610 E(TOP)= -3.535 LOCAL ORBITAL :E2_0001: E( 2)= 0.2300 E(BOTTOM)= -0.020 E(TOP)= 0.480 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Se :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= 0.3000 APW+lo :E2_0002: E( 2)= -3.1250 E(BOTTOM)= -3.160 E(TOP)= -3.090 LOCAL ORBITAL :E0_0002: E( 0)= -1.0100 E(BOTTOM)= -1.550 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 551LOs: 54 RKM= 7.99 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5732071 -3.5732071 -3.5647343 -3.5647343 -3.5615770 :EIG00006: -3.5596969 -3.1207572 -3.1206985 -3.1202429 -3.1202216 :EIG00011: -3.1198877 -3.1198877 -3.1198399 -3.1198399 -3.1191926 :EIG00016: -3.1191492 -0.6603114 -0.5687855 -0.0393564 0.0771868 :EIG00021: 0.0938982 0.0938982 0.1488887 0.1591023 0.1591023 :EIG00026: 0.2819971 0.2852820 0.3267147 0.3428630 0.3428630 :EIG00031: 0.3758484 0.4278327 0.5274271 0.5274271 0.5881685 :EIG00036: 0.7353065 0.7976018 0.8919469 0.8919469 0.9149038 :EIG00041: 1.2870354 1.3449732 1.3581278 1.3703861 1.3755150 :EIG00046: 1.3784360 1.3784360 1.4302015 1.4682468 1.4682468 :EIG00051: 1.5876201 1.5876201 1.6772993 1.7093188 1.8903558 :EIG00056: 1.9665916 ******************************************************** :KPT : NUMBER OF K-POINTS: 819 ------- FeSe.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00022: 22 0.081342 0.146677 2.00000000 :BAN00023: 23 0.099578 0.156213 2.00000000 :BAN00024: 24 0.120450 0.178858 2.00000000 :BAN00025: 25 0.156132 0.238316 2.00000000 :BAN00026: 26 0.199801 0.285746 2.00000000 :BAN00027: 27 0.221044 0.299010 2.00000000 :BAN00028: 28 0.223028 0.326715 2.00000000 :BAN00029: 29 0.266374 0.356901 1.92486346 :BAN00030: 30 0.266374 0.356901 1.86293562 :BAN00031: 31 0.303770 0.453232 0.11712777 :BAN00032: 32 0.304033 0.454489 0.09507315 :BAN00033: 33 0.390750 0.527427 0.00000000 :BAN00034: 34 0.390750 0.527427 0.00000000 :BAN00035: 35 0.588168 0.851498 0.00000000 :BAN00036: 36 0.694701 0.862324 0.00000000 :BAN00037: 37 0.771237 0.970483 0.00000000 Energy to separate low and high energystates: -0.08936 :NLDA : NUMBER OF ELECTRONS = 60.000 :FLDA : F E R M I - ENERGY = 0.82745 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 60.000 :FER : F E R M I - ENERGY = 0.42345 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.044176 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3861 6.4410 6.1727 0.0346 2.1292 4.3119 0.0000 1.3602 1.2201 1.2393 2.3531 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0627 -0.6209 6.0478 -3.5363 0.0567 -0.6151 0.0065 -0.7514 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3234 0.0522 0.3933 0.1026 6.1161 0.2515 0.0281 0.1452 :VZZ001: EFG INSIDE SPHERE 1 = 0.307501 UP TO R = 2.38000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.646867 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.4029 2.187510.0434 0.0107 0.7443 1.4432 0.0000 2.0085 2.0080 2.0071 4.0199 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.2980 -0.5900 0.0149 -0.6833 9.9818 -3.1200 0.0002 -2.7242 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.1049 0.0793 2.1726 0.0997 0.0616 0.2113 0.0104 0.2497 :VZZ002: EFG INSIDE SPHERE 2 = -4.115354 UP TO R = 2.11000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 60.000000 :SUM : SUM OF EIGENVALUES = -103.151141721 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.1006470972 = 26.17582605 sum_i Sigma_oo(i)*n(i)/2= 81.9277110339 *n/2= 81.9570058642 :EORB -0.713871634308 ------- FeSe.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.463222123 Ry :2S 001: 2S -59.387866606 Ry :2PP001: 2P* -51.089979145 Ry :2P 001: 2P -50.172565765 Ry :3S 001: 3S -6.059573407 Ry 2.ATOM Se 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 1421.538 0.000 0.000 -1421.538 :1S 002: 1S -918.024149092 Ry :2S 002: 2S -117.290031858 Ry :2PP002: 2P* -105.137592416 Ry :2P 002: 2P -102.068215722 Ry :3S 002: 3S -14.903226911 Ry :3PP002: 3P* -10.747931708 Ry :3P 002: 3P -10.316380696 Ry ------- FeSe.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.841563 0.000000 14883.064298 14888.905861 :RTO002: 2 54.257672 0.000000 39112.292869 39166.550541 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 6.6178727 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0432431 :NTO002: TOTAL CHARGE IN SPHERE 2 = 31.6464694 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 120.00000 119.99730 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 6.6199038 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0420105 :OTO002: TOTAL CHARGE IN SPHERE 2 = 31.6480376 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 120.00000 120.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0020746 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0014031 :DIS : CHARGE DISTANCE ( 0.0020746 for atom 1 spin 1) 0.0017388 :BIG check (qbig,qrms,qtot) 0.692D-03 0.125D-02 0.174D-02 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 8.77477 DISTAN 0.0003247 :CHARG: CLM CHARGE TOTAL 3.20590 DISTAN 0.0006283 :REDuction and DMIX in Broyd: 1.0965 0.2000 :INFO : Dynamic rescale 0.424D+01 :INFO : Number of Memory Steps 8 Skipping 17 :INFO : Reduction 1.0006 Expected 0.0139 Next 0.0134 All 1.0003 :INFO : Bounds 0.528D-01 0.200D+00 0.744D+01 0.528D-01 :DIRM : MEMORY 8/8 RESCALE 4.236 RED 1.001 PRED 0.014 NEXT 0.013 :INFO : DMIXM and Projections 0.528D-01 0.134D-01 :DIRP : |BROYD|= 0.310D-04 |PRATT|= 0.418D-03 ANGLE= 59.8 DEGREES :DIRB : |BROYD|= 0.106D-03 |PRATT|= 0.201D-02 ANGLE= 65.6 DEGREES MSEC1 MIXING SCHEME WITH 0.053 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 6.6199104 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0420091 :CTO002: TOTAL CHARGE IN SPHERE 2 = 31.6480357 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 120.00000 120.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14812.661319 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 375.685 0.000 0.000 375.685 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 0.000 375.685 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 375.685000000 partial forces ------- FeSe.scf0 -------- --------- :ITE542:542. ITERATION --------- :NATO : 2 INDEPENDEND AND 4 TOTAL ATOMS IN UNITCELL SUBSTANCE: FeSe LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.12881 7.12881 10.43450 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 530.28024 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 80 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.31204E+00 :EFG001: EFG = 0.49594 *10**21 V / m**2 V20 TOT/SRF= 0.42950 -0.05264 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.24797 0.00000 0.00000 -0.24797 0.00000 0.00000 0.00000 -0.24797 0.00000 0.00000 -0.24797 0.00000 0.00000 0.00000 0.49594 0.00000 0.00000 0.49594 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 Se VCOUL-ZERO = 0.13139E+00 :EFG002: EFG = -3.99520 *10**21 V / m**2 V20 TOT/SRF= -3.45994 0.01087 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 1.99760 0.00000 0.00000 1.99760 0.00000 0.00000 0.00000 1.99760 0.00000 0.00000 1.99760 0.00000 0.00000 0.00000 -3.99520 0.00000 0.00000 -3.99520 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 1797.091 0.000 0.000 1797.091 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.5522535E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.5522535E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4420956E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4420956E-03 :DEN : DENSITY INTEGRALS = -6223.924710 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.66163 0.65384 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.42929 -0.66163 -0.76765 v5,v5c,v5x 0.17441 0.65384 -0.47944 :VZERY:v0,v0c,v0x -0.69298 0.00000 -0.69298 v5,v5c,v5x -0.69298 0.00000 -0.69298 :VZERX:v0,v0c,v0x 0.07564 0.75358 -0.67794 v5,v5c,v5x 0.07564 0.75358 -0.67794 ------- FeSe.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5725 E(BOTTOM)= -3.610 E(TOP)= -3.535 LOCAL ORBITAL :E2_0001: E( 2)= 0.2300 E(BOTTOM)= -0.020 E(TOP)= 0.480 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Se :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= 0.3000 APW+lo :E2_0002: E( 2)= -3.1250 E(BOTTOM)= -3.160 E(TOP)= -3.090 LOCAL ORBITAL :E0_0002: E( 0)= -1.0100 E(BOTTOM)= -1.550 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 551LOs: 54 RKM= 7.99 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5732072 -3.5732072 -3.5647344 -3.5647344 -3.5615780 :EIG00006: -3.5596979 -3.1207583 -3.1206996 -3.1202440 -3.1202227 :EIG00011: -3.1198886 -3.1198886 -3.1198408 -3.1198408 -3.1191934 :EIG00016: -3.1191501 -0.6603110 -0.5687852 -0.0393561 0.0771879 :EIG00021: 0.0938985 0.0938985 0.1488900 0.1591025 0.1591025 :EIG00026: 0.2819966 0.2852811 0.3267152 0.3428628 0.3428628 :EIG00031: 0.3758487 0.4278316 0.5274261 0.5274261 0.5881692 :EIG00036: 0.7353074 0.7976014 0.8919475 0.8919475 0.9149032 :EIG00041: 1.2870342 1.3449719 1.3581277 1.3703853 1.3755148 :EIG00046: 1.3784377 1.3784377 1.4302019 1.4682458 1.4682458 :EIG00051: 1.5876190 1.5876190 1.6772997 1.7093192 1.8903567 :EIG00056: 1.9665913 ******************************************************** :KPT : NUMBER OF K-POINTS: 819 ------- FeSe.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00022: 22 0.081342 0.146677 2.00000000 :BAN00023: 23 0.099579 0.156214 2.00000000 :BAN00024: 24 0.120450 0.178858 2.00000000 :BAN00025: 25 0.156132 0.238317 2.00000000 :BAN00026: 26 0.199801 0.285746 2.00000000 :BAN00027: 27 0.221045 0.299008 2.00000000 :BAN00028: 28 0.223029 0.326715 2.00000000 :BAN00029: 29 0.266374 0.356901 1.92486386 :BAN00030: 30 0.266374 0.356901 1.86293413 :BAN00031: 31 0.303770 0.453231 0.11712887 :BAN00032: 32 0.304033 0.454488 0.09507314 :BAN00033: 33 0.390750 0.527426 0.00000000 :BAN00034: 34 0.390750 0.527426 0.00000000 :BAN00035: 35 0.588169 0.851499 0.00000000 :BAN00036: 36 0.694701 0.862324 0.00000000 :BAN00037: 37 0.771236 0.970483 0.00000000 Energy to separate low and high energystates: -0.08936 :NLDA : NUMBER OF ELECTRONS = 60.000 :FLDA : F E R M I - ENERGY = 0.82745 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 60.000 :FER : F E R M I - ENERGY = 0.42345 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.044172 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3861 6.4410 6.1727 0.0346 2.1292 4.3119 0.0000 1.3602 1.2201 1.2393 2.3531 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0627 -0.6209 6.0478 -3.5363 0.0567 -0.6151 0.0065 -0.7514 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3234 0.0522 0.3933 0.1026 6.1161 0.2515 0.0281 0.1452 :VZZ001: EFG INSIDE SPHERE 1 = 0.307293 UP TO R = 2.38000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.646871 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.4029 2.187510.0434 0.0107 0.7443 1.4432 0.0000 2.0085 2.0080 2.0071 4.0199 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.2980 -0.5900 0.0149 -0.6833 9.9818 -3.1200 0.0002 -2.7242 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.1049 0.0793 2.1726 0.0997 0.0616 0.2113 0.0104 0.2497 :VZZ002: EFG INSIDE SPHERE 2 = -4.115368 UP TO R = 2.11000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 60.000000 :SUM : SUM OF EIGENVALUES = -103.151159097 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.1006470972 = 26.17582605 sum_i Sigma_oo(i)*n(i)/2= 81.9277110339 *n/2= 81.9570058642 :EORB -0.713871634308 ------- FeSe.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.463215554 Ry :2S 001: 2S -59.387865713 Ry :2PP001: 2P* -51.089977582 Ry :2P 001: 2P -50.172564261 Ry :3S 001: 3S -6.059574059 Ry 2.ATOM Se 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 1421.473 0.000 0.000 -1421.473 :1S 002: 1S -918.024149811 Ry :2S 002: 2S -117.290032731 Ry :2PP002: 2P* -105.137593272 Ry :2P 002: 2P -102.068216581 Ry :3S 002: 3S -14.903227880 Ry :3PP002: 3P* -10.747932677 Ry :3P 002: 3P -10.316381667 Ry ------- FeSe.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.841540 0.000000 14883.064280 14888.905820 :RTO002: 2 54.257656 0.000000 39112.292853 39166.550509 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 6.6178734 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0432389 :NTO002: TOTAL CHARGE IN SPHERE 2 = 31.6464733 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 120.00000 119.99730 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 6.6199104 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0420091 :OTO002: TOTAL CHARGE IN SPHERE 2 = 31.6480357 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 120.00000 120.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0020593 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0013976 :DIS : CHARGE DISTANCE ( 0.0020593 for atom 1 spin 1) 0.0017285 :BIG check (qbig,qrms,qtot) 0.686D-03 0.124D-02 0.173D-02 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 8.77477 DISTAN 0.0003236 :CHARG: CLM CHARGE TOTAL 3.20590 DISTAN 0.0006270 :REDuction and DMIX in Broyd: 1.0965 0.2000 :INFO : Dynamic rescale 0.426D+01 :INFO : Number of Memory Steps 8 Skipping 18 :INFO : Reduction 0.9973 Expected 0.0134 Next 0.0130 All 0.9978 :INFO : Bounds 0.529D-01 0.200D+00 0.770D+01 0.529D-01 :DIRM : MEMORY 8/8 RESCALE 4.261 RED 0.997 PRED 0.013 NEXT 0.013 :INFO : DMIXM and Projections 0.529D-01 0.130D-01 :DIRP : |BROYD|= 0.142D-04 |PRATT|= 0.420D-03 ANGLE= 109.8 DEGREES :DIRB : |BROYD|= 0.334D-04 |PRATT|= 0.201D-02 ANGLE= 109.5 DEGREES MSEC1 MIXING SCHEME WITH 0.053 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 6.6199072 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0420099 :CTO002: TOTAL CHARGE IN SPHERE 2 = 31.6480364 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 120.00000 120.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14812.661318 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 375.618 0.000 0.000 375.618 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 375.618 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 375.618000000 partial forces ------- FeSe.scf0 -------- --------- :ITE543:543. ITERATION --------- :NATO : 2 INDEPENDEND AND 4 TOTAL ATOMS IN UNITCELL SUBSTANCE: FeSe LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.12881 7.12881 10.43450 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 530.28024 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 80 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.31204E+00 :EFG001: EFG = 0.49580 *10**21 V / m**2 V20 TOT/SRF= 0.42937 -0.05265 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.24790 0.00000 0.00000 -0.24790 0.00000 0.00000 0.00000 -0.24790 0.00000 0.00000 -0.24790 0.00000 0.00000 0.00000 0.49580 0.00000 0.00000 0.49580 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 Se VCOUL-ZERO = 0.13139E+00 :EFG002: EFG = -3.99515 *10**21 V / m**2 V20 TOT/SRF= -3.45990 0.01088 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 1.99757 0.00000 0.00000 1.99757 0.00000 0.00000 0.00000 1.99757 0.00000 0.00000 1.99757 0.00000 0.00000 0.00000 -3.99515 0.00000 0.00000 -3.99515 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 1797.138 0.000 0.000 1797.138 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.5522518E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.5522518E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4420975E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4420975E-03 :DEN : DENSITY INTEGRALS = -6223.924725 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.66164 0.65385 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.42929 -0.66164 -0.76765 v5,v5c,v5x 0.17441 0.65385 -0.47944 :VZERY:v0,v0c,v0x -0.69298 0.00000 -0.69298 v5,v5c,v5x -0.69298 0.00000 -0.69298 :VZERX:v0,v0c,v0x 0.07564 0.75358 -0.67794 v5,v5c,v5x 0.07564 0.75358 -0.67794 ------- FeSe.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5725 E(BOTTOM)= -3.610 E(TOP)= -3.535 LOCAL ORBITAL :E2_0001: E( 2)= 0.2300 E(BOTTOM)= -0.020 E(TOP)= 0.480 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Se :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= 0.3000 APW+lo :E2_0002: E( 2)= -3.1250 E(BOTTOM)= -3.160 E(TOP)= -3.090 LOCAL ORBITAL :E0_0002: E( 0)= -1.0100 E(BOTTOM)= -1.550 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 551LOs: 54 RKM= 7.99 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5732077 -3.5732077 -3.5647349 -3.5647349 -3.5615777 :EIG00006: -3.5596976 -3.1207575 -3.1206988 -3.1202432 -3.1202219 :EIG00011: -3.1198879 -3.1198879 -3.1198401 -3.1198401 -3.1191927 :EIG00016: -3.1191494 -0.6603111 -0.5687853 -0.0393563 0.0771871 :EIG00021: 0.0938982 0.0938982 0.1488889 0.1591024 0.1591024 :EIG00026: 0.2819967 0.2852813 0.3267144 0.3428627 0.3428627 :EIG00031: 0.3758480 0.4278320 0.5274264 0.5274264 0.5881689 :EIG00036: 0.7353069 0.7976015 0.8919471 0.8919471 0.9149035 :EIG00041: 1.2870346 1.3449723 1.3581277 1.3703856 1.3755148 :EIG00046: 1.3784369 1.3784369 1.4302018 1.4682462 1.4682462 :EIG00051: 1.5876194 1.5876194 1.6772996 1.7093190 1.8903564 :EIG00056: 1.9665912 ******************************************************** :KPT : NUMBER OF K-POINTS: 819 ------- FeSe.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00022: 22 0.081342 0.146677 2.00000000 :BAN00023: 23 0.099578 0.156213 2.00000000 :BAN00024: 24 0.120450 0.178858 2.00000000 :BAN00025: 25 0.156132 0.238316 2.00000000 :BAN00026: 26 0.199801 0.285746 2.00000000 :BAN00027: 27 0.221044 0.299009 2.00000000 :BAN00028: 28 0.223028 0.326714 2.00000000 :BAN00029: 29 0.266373 0.356900 1.92486332 :BAN00030: 30 0.266373 0.356900 1.86293505 :BAN00031: 31 0.303769 0.453232 0.11712840 :BAN00032: 32 0.304033 0.454488 0.09507323 :BAN00033: 33 0.390750 0.527426 0.00000000 :BAN00034: 34 0.390750 0.527426 0.00000000 :BAN00035: 35 0.588169 0.851499 0.00000000 :BAN00036: 36 0.694701 0.862324 0.00000000 :BAN00037: 37 0.771236 0.970483 0.00000000 Energy to separate low and high energystates: -0.08936 :NLDA : NUMBER OF ELECTRONS = 60.000 :FLDA : F E R M I - ENERGY = 0.82745 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 60.000 :FER : F E R M I - ENERGY = 0.42345 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.044175 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3861 6.4410 6.1727 0.0346 2.1292 4.3119 0.0000 1.3602 1.2201 1.2393 2.3531 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0627 -0.6209 6.0478 -3.5363 0.0567 -0.6151 0.0065 -0.7514 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3234 0.0522 0.3933 0.1026 6.1161 0.2515 0.0281 0.1452 :VZZ001: EFG INSIDE SPHERE 1 = 0.307513 UP TO R = 2.38000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.646868 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.4029 2.187510.0434 0.0107 0.7443 1.4432 0.0000 2.0085 2.0080 2.0071 4.0199 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.2980 -0.5900 0.0149 -0.6833 9.9818 -3.1200 0.0002 -2.7242 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.1049 0.0793 2.1726 0.0997 0.0616 0.2113 0.0104 0.2497 :VZZ002: EFG INSIDE SPHERE 2 = -4.115393 UP TO R = 2.11000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 60.000000 :SUM : SUM OF EIGENVALUES = -103.151154894 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.1006470972 = 26.17582605 sum_i Sigma_oo(i)*n(i)/2= 81.9277110339 *n/2= 81.9570058642 :EORB -0.713871634308 ------- FeSe.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.463218143 Ry :2S 001: 2S -59.387866329 Ry :2PP001: 2P* -51.089978432 Ry :2P 001: 2P -50.172565090 Ry :3S 001: 3S -6.059574227 Ry 2.ATOM Se 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 1421.495 0.000 0.000 -1421.495 :1S 002: 1S -918.024148668 Ry :2S 002: 2S -117.290031668 Ry :2PP002: 2P* -105.137592188 Ry :2P 002: 2P -102.068215499 Ry :3S 002: 3S -14.903227128 Ry :3PP002: 3P* -10.747931927 Ry :3P 002: 3P -10.316380923 Ry ------- FeSe.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.841551 0.000000 14883.064276 14888.905827 :RTO002: 2 54.257659 0.000000 39112.292850 39166.550509 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 6.6178711 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0432427 :NTO002: TOTAL CHARGE IN SPHERE 2 = 31.6464706 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 120.00000 119.99730 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 6.6199072 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0420099 :OTO002: TOTAL CHARGE IN SPHERE 2 = 31.6480364 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 120.00000 120.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0020637 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0014005 :DIS : CHARGE DISTANCE ( 0.0020637 for atom 1 spin 1) 0.0017321 :BIG check (qbig,qrms,qtot) 0.688D-03 0.125D-02 0.173D-02 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 8.77477 DISTAN 0.0003241 :CHARG: CLM CHARGE TOTAL 3.20590 DISTAN 0.0006274 :REDuction and DMIX in Broyd: 1.0965 0.2000 :INFO : Dynamic rescale 0.429D+01 :INFO : Number of Memory Steps 8 Skipping 19 :INFO : Reduction 1.0010 Expected 0.0130 Next 0.0033 All 1.0007 :INFO : Bounds 0.529D-01 0.200D+00 0.300D+02 0.529D-01 :DIRM : MEMORY 8/8 RESCALE 4.287 RED 1.001 PRED 0.013 NEXT 0.003 :INFO : DMIXM and Projections 0.529D-01 0.333D-02 :DIRP : |BROYD|= 0.917D-04 |PRATT|= 0.423D-03 ANGLE= 70.8 DEGREES :DIRB : |BROYD|= 0.401D-03 |PRATT|= 0.201D-02 ANGLE= 75.3 DEGREES MSEC1 MIXING SCHEME WITH 0.053 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 6.6198844 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0420253 :CTO002: TOTAL CHARGE IN SPHERE 2 = 31.6480325 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 120.00000 120.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14812.661318 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 375.643 0.000 0.000 375.643 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 375.643 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 375.643000000 partial forces ------- FeSe.scf0 -------- --------- :ITE544:544. ITERATION --------- :NATO : 2 INDEPENDEND AND 4 TOTAL ATOMS IN UNITCELL SUBSTANCE: FeSe LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.12881 7.12881 10.43450 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 530.28024 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 80 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.31204E+00 :EFG001: EFG = 0.49449 *10**21 V / m**2 V20 TOT/SRF= 0.42824 -0.05266 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.24725 0.00000 0.00000 -0.24725 0.00000 0.00000 0.00000 -0.24725 0.00000 0.00000 -0.24725 0.00000 0.00000 0.00000 0.49449 0.00000 0.00000 0.49449 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 Se VCOUL-ZERO = 0.13139E+00 :EFG002: EFG = -3.99568 *10**21 V / m**2 V20 TOT/SRF= -3.46036 0.01089 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 1.99784 0.00000 0.00000 1.99784 0.00000 0.00000 0.00000 1.99784 0.00000 0.00000 1.99784 0.00000 0.00000 0.00000 -3.99568 0.00000 0.00000 -3.99568 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 1797.260 0.000 0.000 1797.260 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.5521951E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.5521951E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4421226E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4421226E-03 :DEN : DENSITY INTEGRALS = -6223.924835 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.66164 0.65385 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.42930 -0.66164 -0.76765 v5,v5c,v5x 0.17441 0.65385 -0.47944 :VZERY:v0,v0c,v0x -0.69298 0.00000 -0.69298 v5,v5c,v5x -0.69298 0.00000 -0.69298 :VZERX:v0,v0c,v0x 0.07564 0.75358 -0.67794 v5,v5c,v5x 0.07564 0.75358 -0.67794 ------- FeSe.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5725 E(BOTTOM)= -3.610 E(TOP)= -3.535 LOCAL ORBITAL :E2_0001: E( 2)= 0.2300 E(BOTTOM)= -0.020 E(TOP)= 0.480 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Se :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= 0.3000 APW+lo :E2_0002: E( 2)= -3.1250 E(BOTTOM)= -3.160 E(TOP)= -3.090 LOCAL ORBITAL :E0_0002: E( 0)= -1.0100 E(BOTTOM)= -1.550 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 551LOs: 54 RKM= 7.99 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5732104 -3.5732104 -3.5647376 -3.5647376 -3.5615731 :EIG00006: -3.5596930 -3.1207564 -3.1206976 -3.1202421 -3.1202208 :EIG00011: -3.1198871 -3.1198871 -3.1198393 -3.1198393 -3.1191920 :EIG00016: -3.1191487 -0.6603122 -0.5687861 -0.0393582 0.0771834 :EIG00021: 0.0938982 0.0938982 0.1488845 0.1591020 0.1591020 :EIG00026: 0.2819992 0.2852836 0.3267105 0.3428632 0.3428632 :EIG00031: 0.3758442 0.4278317 0.5274276 0.5274276 0.5881678 :EIG00036: 0.7353054 0.7976019 0.8919444 0.8919444 0.9149045 :EIG00041: 1.2870352 1.3449718 1.3581266 1.3703858 1.3755142 :EIG00046: 1.3784342 1.3784342 1.4302016 1.4682466 1.4682466 :EIG00051: 1.5876196 1.5876196 1.6773013 1.7093187 1.8903567 :EIG00056: 1.9665895 ******************************************************** :KPT : NUMBER OF K-POINTS: 819 ------- FeSe.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00022: 22 0.081342 0.146676 2.00000000 :BAN00023: 23 0.099578 0.156209 2.00000000 :BAN00024: 24 0.120449 0.178857 2.00000000 :BAN00025: 25 0.156131 0.238314 2.00000000 :BAN00026: 26 0.199801 0.285748 2.00000000 :BAN00027: 27 0.221041 0.299011 2.00000000 :BAN00028: 28 0.223028 0.326710 2.00000000 :BAN00029: 29 0.266374 0.356901 1.92485924 :BAN00030: 30 0.266374 0.356901 1.86293659 :BAN00031: 31 0.303770 0.453231 0.11712815 :BAN00032: 32 0.304034 0.454488 0.09507601 :BAN00033: 33 0.390749 0.527428 0.00000000 :BAN00034: 34 0.390749 0.527428 0.00000000 :BAN00035: 35 0.588168 0.851497 0.00000000 :BAN00036: 36 0.694701 0.862323 0.00000000 :BAN00037: 37 0.771235 0.970481 0.00000000 Energy to separate low and high energystates: -0.08936 :NLDA : NUMBER OF ELECTRONS = 60.000 :FLDA : F E R M I - ENERGY = 0.82745 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 60.000 :FER : F E R M I - ENERGY = 0.42345 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.044179 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3861 6.4410 6.1727 0.0346 2.1292 4.3119 0.0000 1.3602 1.2202 1.2393 2.3531 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0627 -0.6209 6.0478 -3.5363 0.0567 -0.6151 0.0065 -0.7514 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3234 0.0522 0.3933 0.1026 6.1161 0.2515 0.0281 0.1452 :VZZ001: EFG INSIDE SPHERE 1 = 0.309532 UP TO R = 2.38000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.646864 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.4029 2.187510.0434 0.0107 0.7443 1.4432 0.0000 2.0085 2.0080 2.0071 4.0199 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.2980 -0.5900 0.0149 -0.6833 9.9818 -3.1200 0.0002 -2.7242 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.1049 0.0793 2.1726 0.0997 0.0616 0.2113 0.0104 0.2497 :VZZ002: EFG INSIDE SPHERE 2 = -4.115537 UP TO R = 2.11000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 60.000000 :SUM : SUM OF EIGENVALUES = -103.151166555 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.1006470972 = 26.17582605 sum_i Sigma_oo(i)*n(i)/2= 81.9277110339 *n/2= 81.9570058642 :EORB -0.713871634308 ------- FeSe.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.463216166 Ry :2S 001: 2S -59.387863834 Ry :2PP001: 2P* -51.089975991 Ry :2P 001: 2P -50.172562641 Ry :3S 001: 3S -6.059574418 Ry 2.ATOM Se 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 1421.554 0.000 0.000 -1421.554 :1S 002: 1S -918.024144724 Ry :2S 002: 2S -117.290029136 Ry :2PP002: 2P* -105.137589435 Ry :2P 002: 2P -102.068212777 Ry :3S 002: 3S -14.903226087 Ry :3PP002: 3P* -10.747930896 Ry :3P 002: 3P -10.316379917 Ry ------- FeSe.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.841582 0.000000 14883.064073 14888.905655 :RTO002: 2 54.257684 0.000000 39112.292836 39166.550521 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 6.6178707 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0432466 :NTO002: TOTAL CHARGE IN SPHERE 2 = 31.6464669 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 120.00000 119.99730 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 6.6198844 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0420253 :OTO002: TOTAL CHARGE IN SPHERE 2 = 31.6480325 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 120.00000 120.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0020543 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0013983 :DIS : CHARGE DISTANCE ( 0.0020543 for atom 1 spin 1) 0.0017263 :BIG check (qbig,qrms,qtot) 0.685D-03 0.124D-02 0.173D-02 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 8.77479 DISTAN 0.0003234 :CHARG: CLM CHARGE TOTAL 3.20590 DISTAN 0.0006262 :REDuction and DMIX in Broyd: 1.0966 0.2000 :INFO : Dynamic rescale 0.447D+01 :INFO : Number of Memory Steps 8 Skipping 20 :INFO : Reduction 0.9980 Expected 0.0033 Next 0.7199 All 0.9982 :INFO : Bounds 0.530D-01 0.200D+00 0.139D+00 0.530D-01 :DIRM : MEMORY 8/8 RESCALE 4.470 RED 0.998 PRED 0.003 NEXT 0.720 :INFO : DMIXM and Projections 0.530D-01 0.720D+00 :DIRP : |BROYD|= 0.783D-02 |PRATT|= 0.441D-03 ANGLE= 52.2 DEGREES :DIRB : |BROYD|= 0.208D-01 |PRATT|= 0.202D-02 ANGLE= 45.5 DEGREES MSEC1 MIXING SCHEME WITH 0.053 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 6.6204709 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0422295 :CTO002: TOTAL CHARGE IN SPHERE 2 = 31.6475351 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 120.00000 120.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14812.661319 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 375.706 0.000 0.000 375.706 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 0.000 375.706 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 375.706000000 partial forces ------- FeSe.scf0 -------- --------- :ITE545:545. ITERATION --------- :NATO : 2 INDEPENDEND AND 4 TOTAL ATOMS IN UNITCELL SUBSTANCE: FeSe LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.12881 7.12881 10.43450 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 530.28024 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 80 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.31235E+00 :EFG001: EFG = 0.39852 *10**21 V / m**2 V20 TOT/SRF= 0.34513 -0.05188 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.19926 0.00000 0.00000 -0.19926 0.00000 0.00000 0.00000 -0.19926 0.00000 0.00000 -0.19926 0.00000 0.00000 0.00000 0.39852 0.00000 0.00000 0.39852 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 Se VCOUL-ZERO = 0.13122E+00 :EFG002: EFG = -4.12940 *10**21 V / m**2 V20 TOT/SRF= -3.57617 0.00977 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 2.06470 0.00000 0.00000 2.06470 0.00000 0.00000 0.00000 2.06470 0.00000 0.00000 2.06470 0.00000 0.00000 0.00000 -4.12940 0.00000 0.00000 -4.12940 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 1816.294 0.000 0.000 1816.294 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.5518967E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.5518967E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4416897E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4416897E-03 :DEN : DENSITY INTEGRALS = -6223.922935 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.66110 0.65362 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.42883 -0.66110 -0.76772 v5,v5c,v5x 0.17424 0.65362 -0.47938 :VZERY:v0,v0c,v0x -0.69297 0.00000 -0.69297 v5,v5c,v5x -0.69297 0.00000 -0.69297 :VZERX:v0,v0c,v0x 0.07557 0.75349 -0.67793 v5,v5c,v5x 0.07557 0.75349 -0.67793 ------- FeSe.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5725 E(BOTTOM)= -3.610 E(TOP)= -3.535 LOCAL ORBITAL :E2_0001: E( 2)= 0.2300 E(BOTTOM)= -0.020 E(TOP)= 0.480 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Se :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= 0.3000 APW+lo :E2_0002: E( 2)= -3.1250 E(BOTTOM)= -3.160 E(TOP)= -3.090 LOCAL ORBITAL :E0_0002: E( 0)= -1.0100 E(BOTTOM)= -1.550 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 551LOs: 54 RKM= 7.99 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5733506 -3.5733506 -3.5648801 -3.5648801 -3.5613973 :EIG00006: -3.5595172 -3.1210824 -3.1210235 -3.1205673 -3.1205461 :EIG00011: -3.1201341 -3.1201341 -3.1200863 -3.1200863 -3.1194119 :EIG00016: -3.1193685 -0.6604177 -0.5689288 -0.0392858 0.0771899 :EIG00021: 0.0938604 0.0938604 0.1488106 0.1590106 0.1590106 :EIG00026: 0.2820589 0.2853290 0.3265844 0.3428669 0.3428669 :EIG00031: 0.3756721 0.4277949 0.5273032 0.5273032 0.5881396 :EIG00036: 0.7352541 0.7975699 0.8919736 0.8919736 0.9148048 :EIG00041: 1.2870155 1.3448850 1.3580886 1.3702300 1.3755338 :EIG00046: 1.3785048 1.3785048 1.4300961 1.4681190 1.4681190 :EIG00051: 1.5875381 1.5875381 1.6773293 1.7093188 1.8903972 :EIG00056: 1.9665283 ******************************************************** :KPT : NUMBER OF K-POINTS: 819 ------- FeSe.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00022: 22 0.081292 0.146541 2.00000000 :BAN00023: 23 0.099529 0.156137 2.00000000 :BAN00024: 24 0.120386 0.178785 2.00000000 :BAN00025: 25 0.156035 0.238262 2.00000000 :BAN00026: 26 0.199817 0.285813 2.00000000 :BAN00027: 27 0.221046 0.299038 2.00000000 :BAN00028: 28 0.223104 0.326584 2.00000000 :BAN00029: 29 0.266420 0.356903 1.92467073 :BAN00030: 30 0.266434 0.356903 1.86285388 :BAN00031: 31 0.303796 0.453166 0.11725456 :BAN00032: 32 0.304060 0.454422 0.09520956 :BAN00033: 33 0.390701 0.527303 0.00000000 :BAN00034: 34 0.390701 0.527303 0.00000000 :BAN00035: 35 0.588140 0.851457 0.00000000 :BAN00036: 36 0.694671 0.862264 0.00000000 :BAN00037: 37 0.771166 0.970438 0.00000000 Energy to separate low and high energystates: -0.08929 :NLDA : NUMBER OF ELECTRONS = 60.000 :FLDA : F E R M I - ENERGY = 0.82742 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 60.000 :FER : F E R M I - ENERGY = 0.42341 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.043594 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3860 6.4409 6.1725 0.0346 2.1291 4.3117 0.0000 1.3595 1.2208 1.2400 2.3521 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0627 -0.6210 6.0478 -3.5364 0.0566 -0.6153 0.0065 -0.7515 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3233 0.0522 0.3931 0.1026 6.1158 0.2515 0.0281 0.1451 :VZZ001: EFG INSIDE SPHERE 1 = 0.400065 UP TO R = 2.38000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.647519 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.4030 2.188110.0434 0.0107 0.7444 1.4437 0.0000 2.0085 2.0080 2.0071 4.0199 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.2982 -0.5901 0.0149 -0.6835 9.9818 -3.1202 0.0002 -2.7238 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.1048 0.0793 2.1732 0.0997 0.0616 0.2114 0.0104 0.2497 :VZZ002: EFG INSIDE SPHERE 2 = -4.086770 UP TO R = 2.11000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 60.000000 :SUM : SUM OF EIGENVALUES = -103.158173453 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.1006470972 = 26.17582605 sum_i Sigma_oo(i)*n(i)/2= 81.9277110339 *n/2= 81.9570058642 :EORB -0.713871634308 ------- FeSe.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.461587939 Ry :2S 001: 2S -59.387420766 Ry :2PP001: 2P* -51.089389561 Ry :2P 001: 2P -50.171988960 Ry :3S 001: 3S -6.059629327 Ry 2.ATOM Se 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 1435.060 0.000 0.000 -1435.060 :1S 002: 1S -918.024345391 Ry :2S 002: 2S -117.290324675 Ry :2PP002: 2P* -105.137875831 Ry :2P 002: 2P -102.068500514 Ry :3S 002: 3S -14.903495903 Ry :3PP002: 3P* -10.748200643 Ry :3P 002: 3P -10.316649179 Ry ------- FeSe.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.839319 0.000000 14883.046517 14888.885836 :RTO002: 2 54.260734 0.000000 39112.291948 39166.552682 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 6.6177325 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0426614 :NTO002: TOTAL CHARGE IN SPHERE 2 = 31.6471213 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 120.00000 119.99730 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 6.6204709 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0422295 :OTO002: TOTAL CHARGE IN SPHERE 2 = 31.6475351 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 120.00000 120.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0009542 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0004728 :DIS : CHARGE DISTANCE ( 0.0009542 for atom 1 spin 1) 0.0007135 :BIG check (qbig,qrms,qtot) 0.318D-03 0.532D-03 0.713D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 8.77489 DISTAN 0.0002767 :CHARG: CLM CHARGE TOTAL 3.20591 DISTAN 0.0004153 :REDuction and DMIX in Broyd: 1.0986 0.2000 :INFO : Dynamic rescale 0.440D+01 :INFO : Number of Memory Steps 8 Skipping 21 :INFO : Reduction 0.7655 Expected 0.7199 Next 0.9938 All 0.6733 :INFO : Bounds 0.787D-01 0.200D+00 0.101D+00 0.787D-01 :DIRM : MEMORY 8/8 RESCALE 4.398 RED 0.765 PRED 0.720 NEXT 0.994 :INFO : DMIXM and Projections 0.787D-01 0.994D+00 :DIRP : |BROYD|= 0.514D-03 |PRATT|= 0.551D-03 ANGLE= 49.6 DEGREES :DIRB : |BROYD|= 0.257D-02 |PRATT|= 0.201D-02 ANGLE= 36.3 DEGREES MSEC1 MIXING SCHEME WITH 0.079 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 6.6204979 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0422852 :CTO002: TOTAL CHARGE IN SPHERE 2 = 31.6474659 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 120.00000 120.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14812.661169 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 381.234 0.000 0.000 381.234 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 381.234 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 381.234000000 partial forces ------- FeSe.scf0 -------- --------- :ITE546:546. ITERATION --------- :NATO : 2 INDEPENDEND AND 4 TOTAL ATOMS IN UNITCELL SUBSTANCE: FeSe LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.12881 7.12881 10.43450 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 530.28024 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 80 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.31241E+00 :EFG001: EFG = 0.39118 *10**21 V / m**2 V20 TOT/SRF= 0.33877 -0.05188 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.19559 0.00000 0.00000 -0.19559 0.00000 0.00000 0.00000 -0.19559 0.00000 0.00000 -0.19559 0.00000 0.00000 0.00000 0.39118 0.00000 0.00000 0.39118 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 Se VCOUL-ZERO = 0.13121E+00 :EFG002: EFG = -4.12976 *10**21 V / m**2 V20 TOT/SRF= -3.57648 0.00981 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 2.06488 0.00000 0.00000 2.06488 0.00000 0.00000 0.00000 2.06488 0.00000 0.00000 2.06488 0.00000 0.00000 0.00000 -4.12976 0.00000 0.00000 -4.12976 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 1814.061 0.000 0.000 1814.061 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.5518311E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.5518311E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4418371E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4418371E-03 :DEN : DENSITY INTEGRALS = -6223.917811 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.66107 0.65355 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.42881 -0.66107 -0.76773 v5,v5c,v5x 0.17418 0.65355 -0.47937 :VZERY:v0,v0c,v0x -0.69297 0.00000 -0.69297 v5,v5c,v5x -0.69297 0.00000 -0.69297 :VZERX:v0,v0c,v0x 0.07556 0.75350 -0.67793 v5,v5c,v5x 0.07556 0.75350 -0.67793 ------- FeSe.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5725 E(BOTTOM)= -3.610 E(TOP)= -3.535 LOCAL ORBITAL :E2_0001: E( 2)= 0.2300 E(BOTTOM)= -0.020 E(TOP)= 0.480 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Se :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= 0.3000 APW+lo :E2_0002: E( 2)= -3.1250 E(BOTTOM)= -3.160 E(TOP)= -3.090 LOCAL ORBITAL :E0_0002: E( 0)= -1.0100 E(BOTTOM)= -1.550 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 551LOs: 54 RKM= 7.99 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5733751 -3.5733751 -3.5649050 -3.5649050 -3.5613755 :EIG00006: -3.5594954 -3.1211257 -3.1210668 -3.1206107 -3.1205894 :EIG00011: -3.1201796 -3.1201796 -3.1201318 -3.1201318 -3.1194581 :EIG00016: -3.1194148 -0.6604252 -0.5689403 -0.0392926 0.0771842 :EIG00021: 0.0938698 0.0938698 0.1488027 0.1590112 0.1590112 :EIG00026: 0.2820781 0.2853360 0.3265686 0.3428728 0.3428728 :EIG00031: 0.3756481 0.4277675 0.5272912 0.5272912 0.5881444 :EIG00036: 0.7352547 0.7975760 0.8919683 0.8919683 0.9148149 :EIG00041: 1.2869944 1.3448727 1.3580772 1.3702159 1.3755298 :EIG00046: 1.3785233 1.3785233 1.4301006 1.4681040 1.4681040 :EIG00051: 1.5875158 1.5875158 1.6773385 1.7093275 1.8904007 :EIG00056: 1.9665114 ******************************************************** :KPT : NUMBER OF K-POINTS: 819 ------- FeSe.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00022: 22 0.081299 0.146538 2.00000000 :BAN00023: 23 0.099536 0.156130 2.00000000 :BAN00024: 24 0.120389 0.178790 2.00000000 :BAN00025: 25 0.156035 0.238258 2.00000000 :BAN00026: 26 0.199823 0.285833 2.00000000 :BAN00027: 27 0.221048 0.299038 2.00000000 :BAN00028: 28 0.223121 0.326569 2.00000000 :BAN00029: 29 0.266426 0.356910 1.92464793 :BAN00030: 30 0.266446 0.356910 1.86284162 :BAN00031: 31 0.303807 0.453154 0.11727510 :BAN00032: 32 0.304071 0.454409 0.09523535 :BAN00033: 33 0.390695 0.527291 0.00000000 :BAN00034: 34 0.390695 0.527291 0.00000000 :BAN00035: 35 0.588144 0.851464 0.00000000 :BAN00036: 36 0.694668 0.862253 0.00000000 :BAN00037: 37 0.771151 0.970429 0.00000000 Energy to separate low and high energystates: -0.08929 :NLDA : NUMBER OF ELECTRONS = 60.000 :FLDA : F E R M I - ENERGY = 0.82742 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 60.000 :FER : F E R M I - ENERGY = 0.42253 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.047785 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3859 6.4405 6.1772 0.0345 2.1288 4.3116 0.0000 1.3623 1.2236 1.2397 2.3516 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0626 -0.6210 6.0477 -3.5364 0.0566 -0.6153 0.0065 -0.7515 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3232 0.0522 0.3927 0.1023 6.1206 0.2511 0.0281 0.1449 :VZZ001: EFG INSIDE SPHERE 1 = 0.426829 UP TO R = 2.38000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.644837 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.4030 2.185410.0434 0.0107 0.7436 1.4418 0.0000 2.0085 2.0080 2.0071 4.0199 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.2982 -0.5901 0.0149 -0.6836 9.9818 -3.1203 0.0002 -2.7239 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.1047 0.0791 2.1705 0.0995 0.0616 0.2110 0.0104 0.2496 :VZZ002: EFG INSIDE SPHERE 2 = -4.109003 UP TO R = 2.11000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 60.000000 :SUM : SUM OF EIGENVALUES = -103.165166567 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.1535304407 = 26.1805649721 sum_i Sigma_oo(i)*n(i)/2= 81.957626594 *n/2= 81.9737474387 :EORB -0.708558891782 ------- FeSe.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.461746823 Ry :2S 001: 2S -59.387517600 Ry :2PP001: 2P* -51.089495015 Ry :2P 001: 2P -50.172093624 Ry :3S 001: 3S -6.059642120 Ry 2.ATOM Se 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 1433.795 0.000 0.000 -1433.795 :1S 002: 1S -918.024401456 Ry :2S 002: 2S -117.290372001 Ry :2PP002: 2P* -105.137924121 Ry :2P 002: 2P -102.068548666 Ry :3S 002: 3S -14.903541914 Ry :3PP002: 3P* -10.748246559 Ry :3P 002: 3P -10.316695041 Ry ------- FeSe.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.836959 0.000000 14883.048917 14888.885876 :RTO002: 2 54.260411 0.000000 39112.292120 39166.552531 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 6.6147144 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0468524 :NTO002: TOTAL CHARGE IN SPHERE 2 = 31.6444394 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 120.00000 119.99730 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 6.6204979 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0422852 :OTO002: TOTAL CHARGE IN SPHERE 2 = 31.6474659 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 120.00000 120.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0034573 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0026764 :DIS : CHARGE DISTANCE ( 0.0034573 for atom 1 spin 1) 0.0030669 :BIG check (qbig,qrms,qtot) 0.115D-02 0.219D-02 0.307D-02 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 8.77484 DISTAN 0.0004575 :CHARG: CLM CHARGE TOTAL 3.20591 DISTAN 0.0007342 :REDuction and DMIX in Broyd: 1.0939 0.2000 :INFO : Dynamic rescale 0.435D+01 :INFO : Number of Memory Steps 8 Skipping 22 :INFO : Reduction 1.7116 Expected 0.9938 Next 0.5597 All 1.7598 :INFO : Bounds 0.447D-01 0.200D+00 0.179D+00 0.447D-01 :DIRM : MEMORY 8/8 RESCALE 4.348 RED 1.712 PRED 0.994 NEXT 0.560 :INFO : DMIXM and Projections 0.447D-01 0.560D+00 :DIRP : |BROYD|= 0.383D-03 |PRATT|= 0.512D-03 ANGLE= 156.7 DEGREES :DIRB : |BROYD|= 0.151D-02 |PRATT|= 0.201D-02 ANGLE= 130.2 DEGREES MSEC1 MIXING SCHEME WITH 0.045 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 6.6205157 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0422256 :CTO002: TOTAL CHARGE IN SPHERE 2 = 31.6475165 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 120.00000 120.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14812.661786 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 380.266 0.000 0.000 380.266 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 380.266 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 380.266000000 partial forces ------- FeSe.scf0 -------- --------- :ITE547:547. ITERATION --------- :NATO : 2 INDEPENDEND AND 4 TOTAL ATOMS IN UNITCELL SUBSTANCE: FeSe LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.12881 7.12881 10.43450 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 530.28024 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 80 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.31236E+00 :EFG001: EFG = 0.39156 *10**21 V / m**2 V20 TOT/SRF= 0.33910 -0.05188 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.19578 0.00000 0.00000 -0.19578 0.00000 0.00000 0.00000 -0.19578 0.00000 0.00000 -0.19578 0.00000 0.00000 0.00000 0.39156 0.00000 0.00000 0.39156 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 Se VCOUL-ZERO = 0.13122E+00 :EFG002: EFG = -4.13213 *10**21 V / m**2 V20 TOT/SRF= -3.57853 0.00976 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 2.06606 0.00000 0.00000 2.06606 0.00000 0.00000 0.00000 2.06606 0.00000 0.00000 2.06606 0.00000 0.00000 0.00000 -4.13213 0.00000 0.00000 -4.13213 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 1816.172 0.000 0.000 1816.172 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.5519133E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.5519133E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4417122E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4417122E-03 :DEN : DENSITY INTEGRALS = -6223.920544 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.66111 0.65361 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.42884 -0.66111 -0.76773 v5,v5c,v5x 0.17423 0.65361 -0.47937 :VZERY:v0,v0c,v0x -0.69297 0.00000 -0.69297 v5,v5c,v5x -0.69297 0.00000 -0.69297 :VZERX:v0,v0c,v0x 0.07556 0.75349 -0.67793 v5,v5c,v5x 0.07556 0.75349 -0.67793 ------- FeSe.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5725 E(BOTTOM)= -3.610 E(TOP)= -3.535 LOCAL ORBITAL :E2_0001: E( 2)= 0.2300 E(BOTTOM)= -0.020 E(TOP)= 0.480 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Se :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= 0.3000 APW+lo :E2_0002: E( 2)= -3.1250 E(BOTTOM)= -3.160 E(TOP)= -3.090 LOCAL ORBITAL :E0_0002: E( 0)= -1.0100 E(BOTTOM)= -1.550 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 551LOs: 54 RKM= 7.99 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5733905 -3.5733905 -3.5649204 -3.5649204 -3.5614061 :EIG00006: -3.5595261 -3.1210906 -3.1210317 -3.1205755 -3.1205543 :EIG00011: -3.1201416 -3.1201416 -3.1200938 -3.1200938 -3.1194191 :EIG00016: -3.1193757 -0.6604209 -0.5689332 -0.0392891 0.0771740 :EIG00021: 0.0938522 0.0938522 0.1487812 0.1590046 0.1590046 :EIG00026: 0.2820500 0.2853195 0.3265488 0.3428529 0.3428529 :EIG00031: 0.3756315 0.4277862 0.5272907 0.5272907 0.5881393 :EIG00036: 0.7352421 0.7975679 0.8919693 0.8919693 0.9148069 :EIG00041: 1.2870095 1.3448814 1.3580862 1.3702220 1.3755324 :EIG00046: 1.3785058 1.3785058 1.4300956 1.4681142 1.4681142 :EIG00051: 1.5875312 1.5875312 1.6773298 1.7093196 1.8903972 :EIG00056: 1.9665153 ******************************************************** :KPT : NUMBER OF K-POINTS: 819 ------- FeSe.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00022: 22 0.081284 0.146532 2.00000000 :BAN00023: 23 0.099519 0.156109 2.00000000 :BAN00024: 24 0.120374 0.178778 2.00000000 :BAN00025: 25 0.156030 0.238236 2.00000000 :BAN00026: 26 0.199801 0.285804 2.00000000 :BAN00027: 27 0.221028 0.299028 2.00000000 :BAN00028: 28 0.223094 0.326549 2.00000000 :BAN00029: 29 0.266400 0.356890 1.92464809 :BAN00030: 30 0.266419 0.356890 1.86287572 :BAN00031: 31 0.303780 0.453151 0.11725891 :BAN00032: 32 0.304043 0.454407 0.09521728 :BAN00033: 33 0.390678 0.527291 0.00000000 :BAN00034: 34 0.390678 0.527291 0.00000000 :BAN00035: 35 0.588139 0.851456 0.00000000 :BAN00036: 36 0.694664 0.862258 0.00000000 :BAN00037: 37 0.771157 0.970429 0.00000000 Energy to separate low and high energystates: -0.08929 :NLDA : NUMBER OF ELECTRONS = 60.000 :FLDA : F E R M I - ENERGY = 0.82740 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 60.000 :FER : F E R M I - ENERGY = 0.42252 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.047982 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3859 6.4405 6.1774 0.0345 2.1288 4.3117 0.0000 1.3624 1.2236 1.2397 2.3517 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0627 -0.6210 6.0478 -3.5364 0.0566 -0.6153 0.0065 -0.7515 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3232 0.0522 0.3927 0.1023 6.1207 0.2510 0.0281 0.1449 :VZZ001: EFG INSIDE SPHERE 1 = 0.422133 UP TO R = 2.38000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.644702 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.4030 2.185310.0434 0.0107 0.7435 1.4418 0.0000 2.0085 2.0080 2.0071 4.0199 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.2982 -0.5901 0.0149 -0.6835 9.9818 -3.1202 0.0002 -2.7238 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.1048 0.0791 2.1704 0.0995 0.0616 0.2109 0.0104 0.2496 :VZZ002: EFG INSIDE SPHERE 2 = -4.105883 UP TO R = 2.11000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 60.000000 :SUM : SUM OF EIGENVALUES = -103.164966142 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.1535304407 = 26.1805649721 sum_i Sigma_oo(i)*n(i)/2= 81.957626594 *n/2= 81.9737474387 :EORB -0.708558891782 ------- FeSe.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.461653861 Ry :2S 001: 2S -59.387482376 Ry :2PP001: 2P* -51.089452166 Ry :2P 001: 2P -50.172051469 Ry :3S 001: 3S -6.059661085 Ry 2.ATOM Se 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 1435.018 0.000 0.000 -1435.018 :1S 002: 1S -918.024348502 Ry :2S 002: 2S -117.290327669 Ry :2PP002: 2P* -105.137878685 Ry :2P 002: 2P -102.068503388 Ry :3S 002: 3S -14.903503764 Ry :3PP002: 3P* -10.748208498 Ry :3P 002: 3P -10.316657126 Ry ------- FeSe.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.837282 0.000000 14883.047198 14888.884480 :RTO002: 2 54.260192 0.000000 39112.291824 39166.552016 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 6.6145903 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0470493 :NTO002: TOTAL CHARGE IN SPHERE 2 = 31.6443047 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 120.00000 119.99730 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 6.6205157 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0422256 :OTO002: TOTAL CHARGE IN SPHERE 2 = 31.6475165 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 120.00000 120.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0036314 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0028324 :DIS : CHARGE DISTANCE ( 0.0036314 for atom 1 spin 1) 0.0032319 :BIG check (qbig,qrms,qtot) 0.121D-02 0.230D-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 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 8.77489 DISTAN 0.0004867 :CHARG: CLM CHARGE TOTAL 3.20591 DISTAN 0.0007699 :REDuction and DMIX in Broyd: 1.0936 0.2000 :INFO : Dynamic rescale 0.430D+01 :INFO : Number of Memory Steps 8 Skipping 23 :INFO : Reduction 1.0563 Expected 0.5597 Next 0.3355 All 1.0496 :INFO : Bounds 0.426D-01 0.200D+00 0.298D+00 0.426D-01 :DIRM : MEMORY 8/8 RESCALE 4.297 RED 1.056 PRED 0.560 NEXT 0.336 :INFO : DMIXM and Projections 0.426D-01 0.336D+00 :DIRP : |BROYD|= 0.542D-02 |PRATT|= 0.513D-03 ANGLE= 31.2 DEGREES :DIRB : |BROYD|= 0.179D-01 |PRATT|= 0.201D-02 ANGLE= 45.0 DEGREES MSEC1 MIXING SCHEME WITH 0.043 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 6.6201840 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0429262 :CTO002: TOTAL CHARGE IN SPHERE 2 = 31.6469818 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 120.00000 120.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14812.661831 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 381.154 0.000 0.000 381.154 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 381.154 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 381.154000000 partial forces ------- FeSe.scf0 -------- --------- :ITE548:548. ITERATION --------- :NATO : 2 INDEPENDEND AND 4 TOTAL ATOMS IN UNITCELL SUBSTANCE: FeSe LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.12881 7.12881 10.43450 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 530.28024 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 80 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.31285E+00 :EFG001: EFG = 0.41272 *10**21 V / m**2 V20 TOT/SRF= 0.35743 -0.05196 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.20636 0.00000 0.00000 -0.20636 0.00000 0.00000 0.00000 -0.20636 0.00000 0.00000 -0.20636 0.00000 0.00000 0.00000 0.41272 0.00000 0.00000 0.41272 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 Se VCOUL-ZERO = 0.13109E+00 :EFG002: EFG = -4.06991 *10**21 V / m**2 V20 TOT/SRF= -3.52464 0.01060 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 2.03495 0.00000 0.00000 2.03495 0.00000 0.00000 0.00000 2.03495 0.00000 0.00000 2.03495 0.00000 0.00000 0.00000 -4.06991 0.00000 0.00000 -4.06991 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 1785.051 0.000 0.000 1785.051 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.5510975E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.5510975E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4434093E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4434093E-03 :DEN : DENSITY INTEGRALS = -6223.885655 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.66077 0.65294 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.42857 -0.66077 -0.76780 v5,v5c,v5x 0.17363 0.65294 -0.47931 :VZERY:v0,v0c,v0x -0.69298 0.00000 -0.69298 v5,v5c,v5x -0.69298 0.00000 -0.69298 :VZERX:v0,v0c,v0x 0.07559 0.75359 -0.67799 v5,v5c,v5x 0.07559 0.75359 -0.67799 ------- FeSe.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5725 E(BOTTOM)= -3.610 E(TOP)= -3.535 LOCAL ORBITAL :E2_0001: E( 2)= 0.2300 E(BOTTOM)= -0.020 E(TOP)= 0.480 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Se :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= 0.3000 APW+lo :E2_0002: E( 2)= -3.1250 E(BOTTOM)= -3.160 E(TOP)= -3.090 LOCAL ORBITAL :E0_0002: E( 0)= -1.0100 E(BOTTOM)= -1.550 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 551LOs: 54 RKM= 7.99 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5731532 -3.5731532 -3.5646839 -3.5646839 -3.5610600 :EIG00006: -3.5591801 -3.1214621 -3.1214032 -3.1209482 -3.1209270 :EIG00011: -3.1205683 -3.1205683 -3.1205205 -3.1205205 -3.1198654 :EIG00016: -3.1198222 -0.6604533 -0.5689955 -0.0393479 0.0773088 :EIG00021: 0.0940852 0.0940852 0.1490820 0.1591073 0.1591073 :EIG00026: 0.2823952 0.2855199 0.3268415 0.3431073 0.3431073 :EIG00031: 0.3758917 0.4275585 0.5273249 0.5273249 0.5882097 :EIG00036: 0.7354152 0.7976809 0.8919547 0.8919547 0.9149329 :EIG00041: 1.2868226 1.3447969 1.3579807 1.3701797 1.3754983 :EIG00046: 1.3787165 1.3787165 1.4301810 1.4680143 1.4680143 :EIG00051: 1.5873546 1.5873546 1.6774299 1.7094220 1.8904285 :EIG00056: 1.9664838 ******************************************************** :KPT : NUMBER OF K-POINTS: 819 ------- FeSe.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00022: 22 0.081482 0.146635 2.00000000 :BAN00023: 23 0.099750 0.156408 2.00000000 :BAN00024: 24 0.120580 0.178938 2.00000000 :BAN00025: 25 0.156125 0.238540 2.00000000 :BAN00026: 26 0.200089 0.286157 2.00000000 :BAN00027: 27 0.221284 0.299138 2.00000000 :BAN00028: 28 0.223422 0.326842 2.00000000 :BAN00029: 29 0.266728 0.357146 1.92469890 :BAN00030: 30 0.266754 0.357146 1.86245594 :BAN00031: 31 0.304125 0.453198 0.11743367 :BAN00032: 32 0.304389 0.454449 0.09541149 :BAN00033: 33 0.390919 0.527325 0.00000000 :BAN00034: 34 0.390919 0.527325 0.00000000 :BAN00035: 35 0.588210 0.851573 0.00000000 :BAN00036: 36 0.694722 0.862212 0.00000000 :BAN00037: 37 0.771097 0.970438 0.00000000 Energy to separate low and high energystates: -0.08935 :NLDA : NUMBER OF ELECTRONS = 60.000 :FLDA : F E R M I - ENERGY = 0.82764 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 60.000 :FER : F E R M I - ENERGY = 0.42276 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.045576 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3857 6.4403 6.1753 0.0345 2.1288 4.3115 0.0000 1.3619 1.2235 1.2398 2.3501 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0626 -0.6210 6.0477 -3.5362 0.0565 -0.6154 0.0065 -0.7516 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3231 0.0522 0.3926 0.1024 6.1188 0.2513 0.0281 0.1450 :VZZ001: EFG INSIDE SPHERE 1 = 0.457603 UP TO R = 2.38000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.646298 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.4030 2.186910.0434 0.0107 0.7442 1.4427 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: 1.2986 -0.5902 0.0148 -0.6842 9.9819 -3.1207 0.0002 -2.7249 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.1044 0.0791 2.1721 0.0996 0.0615 0.2114 0.0104 0.2498 :VZZ002: EFG INSIDE SPHERE 2 = -4.151962 UP TO R = 2.11000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 60.000000 :SUM : SUM OF EIGENVALUES = -103.165794880 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.1535304407 = 26.1805649721 sum_i Sigma_oo(i)*n(i)/2= 81.957626594 *n/2= 81.9737474387 :EORB -0.708558891782 ------- FeSe.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.463286624 Ry :2S 001: 2S -59.388063303 Ry :2PP001: 2P* -51.090168672 Ry :2P 001: 2P -50.172755720 Ry :3S 001: 3S -6.059402052 Ry 2.ATOM Se 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 1416.407 0.000 0.000 -1416.407 :1S 002: 1S -918.024970121 Ry :2S 002: 2S -117.290812944 Ry :2PP002: 2P* -105.138380318 Ry :2P 002: 2P -102.069002666 Ry :3S 002: 3S -14.903927833 Ry :3PP002: 3P* -10.748631464 Ry :3P 002: 3P -10.317078584 Ry ------- FeSe.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.833616 0.000000 14883.074420 14888.908036 :RTO002: 2 54.262413 0.000000 39112.295468 39166.557881 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 6.6162116 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0446434 :NTO002: TOTAL CHARGE IN SPHERE 2 = 31.6459000 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 120.00000 119.99730 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 6.6201840 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0429262 :OTO002: TOTAL CHARGE IN SPHERE 2 = 31.6469818 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 120.00000 120.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0017169 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0011354 :DIS : CHARGE DISTANCE ( 0.0017169 for atom 1 spin 1) 0.0014261 :BIG check (qbig,qrms,qtot) 0.572D-03 0.103D-02 0.143D-02 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 8.77428 DISTAN 0.0001979 :CHARG: CLM CHARGE TOTAL 3.20589 DISTAN 0.0003626 :REDuction and DMIX in Broyd: 1.0972 0.2000 :INFO : Dynamic rescale 0.428D+01 :INFO : Number of Memory Steps 8 Skipping 24 :INFO : Reduction 0.4400 Expected 0.3355 Next 0.6566 All 0.4670 :INFO : Bounds 0.852D-01 0.200D+00 0.152D+00 0.852D-01 :DIRM : MEMORY 8/8 RESCALE 4.284 RED 0.440 PRED 0.336 NEXT 0.657 :INFO : DMIXM and Projections 0.852D-01 0.657D+00 :DIRP : |BROYD|= 0.370D-03 |PRATT|= 0.416D-03 ANGLE= 40.4 DEGREES :DIRB : |BROYD|= 0.238D-02 |PRATT|= 0.188D-02 ANGLE= 40.5 DEGREES MSEC1 MIXING SCHEME WITH 0.085 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 6.6202179 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0429356 :CTO002: TOTAL CHARGE IN SPHERE 2 = 31.6469554 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 120.00000 120.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14812.661278 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 368.644 0.000 0.000 368.644 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 368.644 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 368.644000000 partial forces ------- FeSe.scf0 -------- --------- :ITE549:549. ITERATION --------- :NATO : 2 INDEPENDEND AND 4 TOTAL ATOMS IN UNITCELL SUBSTANCE: FeSe LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.12881 7.12881 10.43450 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 530.28024 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 80 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.31285E+00 :EFG001: EFG = 0.41396 *10**21 V / m**2 V20 TOT/SRF= 0.35850 -0.05197 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.20698 0.00000 0.00000 -0.20698 0.00000 0.00000 0.00000 -0.20698 0.00000 0.00000 -0.20698 0.00000 0.00000 0.00000 0.41396 0.00000 0.00000 0.41396 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 Se VCOUL-ZERO = 0.13109E+00 :EFG002: EFG = -4.07045 *10**21 V / m**2 V20 TOT/SRF= -3.52511 0.01060 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 2.03522 0.00000 0.00000 2.03522 0.00000 0.00000 0.00000 2.03522 0.00000 0.00000 2.03522 0.00000 0.00000 0.00000 -4.07045 0.00000 0.00000 -4.07045 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 1785.492 0.000 0.000 1785.492 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.5512950E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.5512950E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4434780E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4434780E-03 :DEN : DENSITY INTEGRALS = -6223.884542 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.66078 0.65295 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.42858 -0.66078 -0.76780 v5,v5c,v5x 0.17363 0.65295 -0.47932 :VZERY:v0,v0c,v0x -0.69298 0.00000 -0.69298 v5,v5c,v5x -0.69298 0.00000 -0.69298 :VZERX:v0,v0c,v0x 0.07559 0.75359 -0.67800 v5,v5c,v5x 0.07559 0.75359 -0.67800 ------- FeSe.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5725 E(BOTTOM)= -3.610 E(TOP)= -3.535 LOCAL ORBITAL :E2_0001: E( 2)= 0.2300 E(BOTTOM)= -0.020 E(TOP)= 0.480 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Se :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= 0.3000 APW+lo :E2_0002: E( 2)= -3.1250 E(BOTTOM)= -3.160 E(TOP)= -3.090 LOCAL ORBITAL :E0_0002: E( 0)= -1.0100 E(BOTTOM)= -1.550 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 551LOs: 54 RKM= 7.99 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5731584 -3.5731584 -3.5646892 -3.5646892 -3.5610570 :EIG00006: -3.5591772 -3.1214593 -3.1214003 -3.1209453 -3.1209241 :EIG00011: -3.1205658 -3.1205658 -3.1205180 -3.1205180 -3.1198632 :EIG00016: -3.1198199 -0.6604622 -0.5690067 -0.0393481 0.0773077 :EIG00021: 0.0940839 0.0940839 0.1490791 0.1591022 0.1591022 :EIG00026: 0.2824004 0.2855238 0.3268405 0.3431087 0.3431087 :EIG00031: 0.3758858 0.4275563 0.5273198 0.5273198 0.5882071 :EIG00036: 0.7354107 0.7976859 0.8919556 0.8919556 0.9149380 :EIG00041: 1.2868240 1.3448050 1.3579781 1.3701763 1.3755023 :EIG00046: 1.3787191 1.3787191 1.4301777 1.4680132 1.4680132 :EIG00051: 1.5873522 1.5873522 1.6774254 1.7094240 1.8904210 :EIG00056: 1.9664819 ******************************************************** :KPT : NUMBER OF K-POINTS: 819 ------- FeSe.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00022: 22 0.081481 0.146630 2.00000000 :BAN00023: 23 0.099748 0.156405 2.00000000 :BAN00024: 24 0.120577 0.178933 2.00000000 :BAN00025: 25 0.156120 0.238539 2.00000000 :BAN00026: 26 0.200091 0.286163 2.00000000 :BAN00027: 27 0.221284 0.299142 2.00000000 :BAN00028: 28 0.223426 0.326840 2.00000000 :BAN00029: 29 0.266730 0.357146 1.92469721 :BAN00030: 30 0.266757 0.357146 1.86246386 :BAN00031: 31 0.304127 0.453196 0.11743507 :BAN00032: 32 0.304391 0.454447 0.09541486 :BAN00033: 33 0.390918 0.527320 0.00000000 :BAN00034: 34 0.390918 0.527320 0.00000000 :BAN00035: 35 0.588207 0.851572 0.00000000 :BAN00036: 36 0.694719 0.862213 0.00000000 :BAN00037: 37 0.771100 0.970438 0.00000000 Energy to separate low and high energystates: -0.08935 :NLDA : NUMBER OF ELECTRONS = 60.000 :FLDA : F E R M I - ENERGY = 0.82764 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 60.000 :FER : F E R M I - ENERGY = 0.42276 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.045538 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3857 6.4403 6.1753 0.0345 2.1288 4.3115 0.0000 1.3618 1.2235 1.2398 2.3501 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0626 -0.6210 6.0477 -3.5362 0.0565 -0.6154 0.0065 -0.7516 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3231 0.0522 0.3926 0.1024 6.1187 0.2513 0.0281 0.1450 :VZZ001: EFG INSIDE SPHERE 1 = 0.459821 UP TO R = 2.38000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.646346 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.4030 2.186910.0434 0.0107 0.7442 1.4427 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: 1.2986 -0.5902 0.0148 -0.6842 9.9819 -3.1207 0.0002 -2.7250 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.1044 0.0791 2.1722 0.0996 0.0615 0.2114 0.0104 0.2498 :VZZ002: EFG INSIDE SPHERE 2 = -4.151692 UP TO R = 2.11000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 59.999997 :SUM : SUM OF EIGENVALUES = -103.165835699 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.1535304407 = 26.1805649721 sum_i Sigma_oo(i)*n(i)/2= 81.957626594 *n/2= 81.9737474387 :EORB -0.708558891782 ------- FeSe.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.463432945 Ry :2S 001: 2S -59.388133979 Ry :2PP001: 2P* -51.090249009 Ry :2P 001: 2P -50.172835196 Ry :3S 001: 3S -6.059405109 Ry 2.ATOM Se 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 1416.638 0.000 0.000 -1416.638 :1S 002: 1S -918.024937047 Ry :2S 002: 2S -117.290775416 Ry :2PP002: 2P* -105.138342214 Ry :2P 002: 2P -102.068964638 Ry :3S 002: 3S -14.903925329 Ry :3PP002: 3P* -10.748629041 Ry :3P 002: 3P -10.317076864 Ry ------- FeSe.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.833480 0.000000 14883.076581 14888.910061 :RTO002: 2 54.262743 0.000000 39112.294517 39166.557260 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 6.6161861 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0446061 :NTO002: TOTAL CHARGE IN SPHERE 2 = 31.6459485 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 120.00000 119.99730 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 6.6202179 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0429356 :OTO002: TOTAL CHARGE IN SPHERE 2 = 31.6469554 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 120.00000 120.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0015842 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0010345 :DIS : CHARGE DISTANCE ( 0.0015842 for atom 1 spin 1) 0.0013093 :BIG check (qbig,qrms,qtot) 0.528D-03 0.946D-03 0.131D-02 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 8.77434 DISTAN 0.0001819 :CHARG: CLM CHARGE TOTAL 3.20589 DISTAN 0.0003274 :REDuction and DMIX in Broyd: 1.0974 0.2000 :INFO : Dynamic rescale 0.427D+01 :INFO : Number of Memory Steps 8 Skipping 25 :INFO : Reduction 0.9111 Expected 0.6566 Next 0.2832 All 0.9037 :INFO : Bounds 0.943D-01 0.200D+00 0.353D+00 0.943D-01 :DIRM : MEMORY 8/8 RESCALE 4.268 RED 0.911 PRED 0.657 NEXT 0.283 :INFO : DMIXM and Projections 0.943D-01 0.283D+00 :DIRP : |BROYD|= 0.164D-02 |PRATT|= 0.421D-03 ANGLE= 51.6 DEGREES :DIRB : |BROYD|= 0.894D-02 |PRATT|= 0.188D-02 ANGLE= 47.4 DEGREES MSEC1 MIXING SCHEME WITH 0.094 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 6.6203416 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0428528 :CTO002: TOTAL CHARGE IN SPHERE 2 = 31.6469764 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 120.00000 120.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14812.661271 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 368.854 0.000 0.000 368.854 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 0.000 368.854 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 368.854000000 partial forces ------- FeSe.scf0 -------- --------- :ITE550:550. ITERATION --------- :NATO : 2 INDEPENDEND AND 4 TOTAL ATOMS IN UNITCELL SUBSTANCE: FeSe LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.12881 7.12881 10.43450 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 530.28024 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 80 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.31270E+00 :EFG001: EFG = 0.41412 *10**21 V / m**2 V20 TOT/SRF= 0.35864 -0.05205 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.20706 0.00000 0.00000 -0.20706 0.00000 0.00000 0.00000 -0.20706 0.00000 0.00000 -0.20706 0.00000 0.00000 0.00000 0.41412 0.00000 0.00000 0.41412 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 Se VCOUL-ZERO = 0.13108E+00 :EFG002: EFG = -4.08440 *10**21 V / m**2 V20 TOT/SRF= -3.53719 0.01049 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 2.04220 0.00000 0.00000 2.04220 0.00000 0.00000 0.00000 2.04220 0.00000 0.00000 2.04220 0.00000 0.00000 0.00000 -4.08440 0.00000 0.00000 -4.08440 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 1794.196 0.000 0.000 1794.196 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.5523060E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.5523060E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4434632E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4434632E-03 :DEN : DENSITY INTEGRALS = -6223.889629 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.66092 0.65316 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.42873 -0.66092 -0.76780 v5,v5c,v5x 0.17382 0.65316 -0.47935 :VZERY:v0,v0c,v0x -0.69299 0.00000 -0.69299 v5,v5c,v5x -0.69299 0.00000 -0.69299 :VZERX:v0,v0c,v0x 0.07558 0.75358 -0.67800 v5,v5c,v5x 0.07558 0.75358 -0.67800 ------- FeSe.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5725 E(BOTTOM)= -3.610 E(TOP)= -3.535 LOCAL ORBITAL :E2_0001: E( 2)= 0.2300 E(BOTTOM)= -0.020 E(TOP)= 0.480 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Se :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= 0.3000 APW+lo :E2_0002: E( 2)= -3.1250 E(BOTTOM)= -3.160 E(TOP)= -3.090 LOCAL ORBITAL :E0_0002: E( 0)= -1.0100 E(BOTTOM)= -1.550 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 551LOs: 54 RKM= 7.99 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5732106 -3.5732106 -3.5647413 -3.5647413 -3.5610873 :EIG00006: -3.5592074 -3.1213470 -3.1212881 -3.1208323 -3.1208111 :EIG00011: -3.1204457 -3.1204457 -3.1203979 -3.1203979 -3.1197406 :EIG00016: -3.1196973 -0.6604933 -0.5690396 -0.0393382 0.0772735 :EIG00021: 0.0940377 0.0940377 0.1490070 0.1590634 0.1590634 :EIG00026: 0.2823710 0.2855191 0.3267867 0.3430767 0.3430767 :EIG00031: 0.3758204 0.4276039 0.5273078 0.5273078 0.5881781 :EIG00036: 0.7353570 0.7976927 0.8919579 0.8919579 0.9149412 :EIG00041: 1.2868808 1.3448682 1.3579916 1.3701805 1.3755281 :EIG00046: 1.3786762 1.3786762 1.4301462 1.4680391 1.4680391 :EIG00051: 1.5873886 1.5873886 1.6773827 1.7094118 1.8903770 :EIG00056: 1.9664862 ******************************************************** :KPT : NUMBER OF K-POINTS: 819 ------- FeSe.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00022: 22 0.081441 0.146592 2.00000000 :BAN00023: 23 0.099696 0.156335 2.00000000 :BAN00024: 24 0.120524 0.178883 2.00000000 :BAN00025: 25 0.156082 0.238479 2.00000000 :BAN00026: 26 0.200050 0.286131 2.00000000 :BAN00027: 27 0.221228 0.299154 2.00000000 :BAN00028: 28 0.223377 0.326787 2.00000000 :BAN00029: 29 0.266683 0.357108 1.92466813 :BAN00030: 30 0.266715 0.357108 1.86256514 :BAN00031: 31 0.304083 0.453191 0.11738348 :BAN00032: 32 0.304347 0.454444 0.09538325 :BAN00033: 33 0.390878 0.527308 0.00000000 :BAN00034: 34 0.390878 0.527308 0.00000000 :BAN00035: 35 0.588178 0.851544 0.00000000 :BAN00036: 36 0.694705 0.862232 0.00000000 :BAN00037: 37 0.771132 0.970440 0.00000000 Energy to separate low and high energystates: -0.08934 :NLDA : NUMBER OF ELECTRONS = 60.000 :FLDA : F E R M I - ENERGY = 0.82761 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 60.000 :FER : F E R M I - ENERGY = 0.42272 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.045843 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3857 6.4403 6.1755 0.0345 2.1288 4.3115 0.0000 1.3618 1.2236 1.2399 2.3502 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0626 -0.6211 6.0477 -3.5362 0.0566 -0.6154 0.0065 -0.7516 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3231 0.0522 0.3927 0.1024 6.1190 0.2513 0.0281 0.1450 :VZZ001: EFG INSIDE SPHERE 1 = 0.464639 UP TO R = 2.38000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.646221 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.4030 2.186810.0434 0.0107 0.7441 1.4426 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: 1.2985 -0.5902 0.0148 -0.6841 9.9818 -3.1205 0.0002 -2.7251 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.1045 0.0791 2.1720 0.0996 0.0615 0.2113 0.0104 0.2498 :VZZ002: EFG INSIDE SPHERE 2 = -4.141676 UP TO R = 2.11000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 60.000000 :SUM : SUM OF EIGENVALUES = -103.164937340 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.1535304407 = 26.1805649721 sum_i Sigma_oo(i)*n(i)/2= 81.957626594 *n/2= 81.9737474387 :EORB -0.708558891782 ------- FeSe.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.463712570 Ry :2S 001: 2S -59.388276792 Ry :2PP001: 2P* -51.090408318 Ry :2P 001: 2P -50.172993074 Ry :3S 001: 3S -6.059446593 Ry 2.ATOM Se 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 1421.555 0.000 0.000 -1421.555 :1S 002: 1S -918.024635416 Ry :2S 002: 2S -117.290480886 Ry :2PP002: 2P* -105.138041711 Ry :2P 002: 2P -102.068664960 Ry :3S 002: 3S -14.903804590 Ry :3PP002: 3P* -10.748508958 Ry :3P 002: 3P -10.316960344 Ry ------- FeSe.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.833851 0.000000 14883.079561 14888.913412 :RTO002: 2 54.263690 0.000000 39112.289539 39166.553229 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 6.6158318 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0449103 :NTO002: TOTAL CHARGE IN SPHERE 2 = 31.6458230 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 120.00000 119.99730 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 6.6203416 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0428528 :OTO002: TOTAL CHARGE IN SPHERE 2 = 31.6469764 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 120.00000 120.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0014619 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0010378 :DIS : CHARGE DISTANCE ( 0.0014619 for atom 1 spin 1) 0.0012499 :BIG check (qbig,qrms,qtot) 0.487D-03 0.896D-03 0.125D-02 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 8.77485 DISTAN 0.0001475 :CHARG: CLM CHARGE TOTAL 3.20590 DISTAN 0.0002788 :REDuction and DMIX in Broyd: 1.0975 0.2000 :INFO : Dynamic rescale 0.426D+01 :INFO : Number of Memory Steps 8 Skipping 26 :INFO : Reduction 0.8314 Expected 0.2832 Next 0.1967 All 0.8497 :INFO : Bounds 0.111D+00 0.200D+00 0.508D+00 0.111D+00 :DIRM : MEMORY 8/8 RESCALE 4.262 RED 0.831 PRED 0.283 NEXT 0.197 :INFO : DMIXM and Projections 0.111D+00 0.197D+00 :DIRP : |BROYD|= 0.530D-03 |PRATT|= 0.402D-03 ANGLE= 54.0 DEGREES :DIRB : |BROYD|= 0.201D-02 |PRATT|= 0.188D-02 ANGLE= 56.6 DEGREES MSEC1 MIXING SCHEME WITH 0.111 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 6.6202289 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0429330 :CTO002: TOTAL CHARGE IN SPHERE 2 = 31.6469525 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 120.00000 120.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14812.661336 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 372.641 0.000 0.000 372.641 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 372.641 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 372.641000000 partial forces ------- FeSe.scf0 -------- --------- :ITE551:551. ITERATION --------- :NATO : 2 INDEPENDEND AND 4 TOTAL ATOMS IN UNITCELL SUBSTANCE: FeSe LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.12881 7.12881 10.43450 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 530.28024 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 80 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.31270E+00 :EFG001: EFG = 0.40706 *10**21 V / m**2 V20 TOT/SRF= 0.35253 -0.05209 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.20353 0.00000 0.00000 -0.20353 0.00000 0.00000 0.00000 -0.20353 0.00000 0.00000 -0.20353 0.00000 0.00000 0.00000 0.40706 0.00000 0.00000 0.40706 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 Se VCOUL-ZERO = 0.13107E+00 :EFG002: EFG = -4.09175 *10**21 V / m**2 V20 TOT/SRF= -3.54356 0.01048 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 2.04587 0.00000 0.00000 2.04587 0.00000 0.00000 0.00000 2.04587 0.00000 0.00000 2.04587 0.00000 0.00000 0.00000 -4.09175 0.00000 0.00000 -4.09175 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 1795.135 0.000 0.000 1795.135 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.5523178E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.5523178E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4435436E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4435436E-03 :DEN : DENSITY INTEGRALS = -6223.892564 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.66093 0.65317 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.42873 -0.66093 -0.76780 v5,v5c,v5x 0.17382 0.65317 -0.47935 :VZERY:v0,v0c,v0x -0.69299 0.00000 -0.69299 v5,v5c,v5x -0.69299 0.00000 -0.69299 :VZERX:v0,v0c,v0x 0.07558 0.75357 -0.67800 v5,v5c,v5x 0.07558 0.75357 -0.67800 ------- FeSe.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5725 E(BOTTOM)= -3.610 E(TOP)= -3.535 LOCAL ORBITAL :E2_0001: E( 2)= 0.2300 E(BOTTOM)= -0.020 E(TOP)= 0.480 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Se :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= 0.3000 APW+lo :E2_0002: E( 2)= -3.1250 E(BOTTOM)= -3.160 E(TOP)= -3.090 LOCAL ORBITAL :E0_0002: E( 0)= -1.0100 E(BOTTOM)= -1.550 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 551LOs: 54 RKM= 7.99 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5731690 -3.5731690 -3.5646993 -3.5646993 -3.5610061 :EIG00006: -3.5591261 -3.1213547 -3.1212957 -3.1208399 -3.1208187 :EIG00011: -3.1204516 -3.1204516 -3.1204038 -3.1204038 -3.1197461 :EIG00016: -3.1197028 -0.6605040 -0.5690520 -0.0393335 0.0772847 :EIG00021: 0.0940599 0.0940599 0.1490282 0.1590681 0.1590681 :EIG00026: 0.2824271 0.2855679 0.3268195 0.3431179 0.3431179 :EIG00031: 0.3758510 0.4276086 0.5273278 0.5273278 0.5881733 :EIG00036: 0.7353657 0.7977111 0.8919558 0.8919558 0.9149500 :EIG00041: 1.2868924 1.3448784 1.3579898 1.3701815 1.3755329 :EIG00046: 1.3786774 1.3786774 1.4301406 1.4680400 1.4680400 :EIG00051: 1.5873913 1.5873913 1.6773810 1.7094176 1.8903704 :EIG00056: 1.9664939 ******************************************************** :KPT : NUMBER OF K-POINTS: 819 ------- FeSe.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00022: 22 0.081461 0.146594 2.00000000 :BAN00023: 23 0.099716 0.156357 2.00000000 :BAN00024: 24 0.120539 0.178892 2.00000000 :BAN00025: 25 0.156086 0.238510 2.00000000 :BAN00026: 26 0.200088 0.286189 2.00000000 :BAN00027: 27 0.221250 0.299197 2.00000000 :BAN00028: 28 0.223412 0.326819 2.00000000 :BAN00029: 29 0.266726 0.357144 1.92466186 :BAN00030: 30 0.266765 0.357144 1.86253375 :BAN00031: 31 0.304137 0.453215 0.11739338 :BAN00032: 32 0.304401 0.454467 0.09541101 :BAN00033: 33 0.390920 0.527328 0.00000000 :BAN00034: 34 0.390920 0.527328 0.00000000 :BAN00035: 35 0.588173 0.851545 0.00000000 :BAN00036: 36 0.694718 0.862236 0.00000000 :BAN00037: 37 0.771141 0.970445 0.00000000 Energy to separate low and high energystates: -0.08933 :NLDA : NUMBER OF ELECTRONS = 60.000 :FLDA : F E R M I - ENERGY = 0.82764 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 60.000 :FER : F E R M I - ENERGY = 0.42275 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.045576 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3857 6.4404 6.1753 0.0345 2.1288 4.3115 0.0000 1.3617 1.2237 1.2400 2.3499 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0626 -0.6211 6.0477 -3.5361 0.0566 -0.6154 0.0065 -0.7516 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3231 0.0522 0.3927 0.1024 6.1187 0.2513 0.0281 0.1450 :VZZ001: EFG INSIDE SPHERE 1 = 0.476276 UP TO R = 2.38000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.646368 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.4030 2.186910.0434 0.0107 0.7442 1.4427 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: 1.2985 -0.5902 0.0148 -0.6841 9.9818 -3.1205 0.0002 -2.7252 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.1045 0.0791 2.1721 0.0996 0.0616 0.2113 0.0104 0.2498 :VZZ002: EFG INSIDE SPHERE 2 = -4.142174 UP TO R = 2.11000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 60.000000 :SUM : SUM OF EIGENVALUES = -103.163909941 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.1535304407 = 26.1805649721 sum_i Sigma_oo(i)*n(i)/2= 81.957626594 *n/2= 81.9737474387 :EORB -0.708558891782 ------- FeSe.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.463624915 Ry :2S 001: 2S -59.388193465 Ry :2PP001: 2P* -51.090323991 Ry :2P 001: 2P -50.172908839 Ry :3S 001: 3S -6.059389381 Ry 2.ATOM Se 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 1422.046 0.000 0.000 -1422.046 :1S 002: 1S -918.024630456 Ry :2S 002: 2S -117.290472635 Ry :2PP002: 2P* -105.138033407 Ry :2P 002: 2P -102.068656661 Ry :3S 002: 3S -14.903811013 Ry :3PP002: 3P* -10.748515463 Ry :3P 002: 3P -10.316967163 Ry ------- FeSe.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.833767 0.000000 14883.078198 14888.911965 :RTO002: 2 54.264065 0.000000 39112.289368 39166.553433 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 6.6160713 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0446433 :NTO002: TOTAL CHARGE IN SPHERE 2 = 31.6459702 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 120.00000 119.99730 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 6.6202289 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0429330 :OTO002: TOTAL CHARGE IN SPHERE 2 = 31.6469525 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 120.00000 120.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0011983 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0008788 :DIS : CHARGE DISTANCE ( 0.0011983 for atom 1 spin 1) 0.0010385 :BIG check (qbig,qrms,qtot) 0.399D-03 0.743D-03 0.104D-02 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 8.77506 DISTAN 0.0001237 :CHARG: CLM CHARGE TOTAL 3.20590 DISTAN 0.0002181 :REDuction and DMIX in Broyd: 1.0979 0.2000 :INFO : Dynamic rescale 0.424D+01 :INFO : Number of Memory Steps 8 Skipping 27 :INFO : Reduction 0.8110 Expected 0.1967 Next 0.1590 All 0.7848 :INFO : Bounds 0.141D+00 0.200D+00 0.629D+00 0.141D+00 :DIRM : MEMORY 8/8 RESCALE 4.241 RED 0.811 PRED 0.197 NEXT 0.159 :INFO : DMIXM and Projections 0.141D+00 0.159D+00 :DIRP : |BROYD|= 0.471D-03 |PRATT|= 0.427D-03 ANGLE= 51.6 DEGREES :DIRB : |BROYD|= 0.178D-02 |PRATT|= 0.188D-02 ANGLE= 59.1 DEGREES MSEC1 MIXING SCHEME WITH 0.141 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 6.6201221 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0430224 :CTO002: TOTAL CHARGE IN SPHERE 2 = 31.6469165 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 120.00000 120.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14812.661273 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 373.089 0.000 0.000 373.089 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 373.089 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 373.089000000 partial forces ------- FeSe.scf0 -------- --------- :ITE552:552. ITERATION --------- :NATO : 2 INDEPENDEND AND 4 TOTAL ATOMS IN UNITCELL SUBSTANCE: FeSe LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.12881 7.12881 10.43450 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 530.28024 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 80 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.31273E+00 :EFG001: EFG = 0.40226 *10**21 V / m**2 V20 TOT/SRF= 0.34837 -0.05207 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.20113 0.00000 0.00000 -0.20113 0.00000 0.00000 0.00000 -0.20113 0.00000 0.00000 -0.20113 0.00000 0.00000 0.00000 0.40226 0.00000 0.00000 0.40226 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 Se VCOUL-ZERO = 0.13105E+00 :EFG002: EFG = -4.09890 *10**21 V / m**2 V20 TOT/SRF= -3.54976 0.01046 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 2.04945 0.00000 0.00000 2.04945 0.00000 0.00000 0.00000 2.04945 0.00000 0.00000 2.04945 0.00000 0.00000 0.00000 -4.09890 0.00000 0.00000 -4.09890 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 1795.000 0.000 0.000 1795.000 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.5523346E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.5523346E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4435974E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4435974E-03 :DEN : DENSITY INTEGRALS = -6223.894256 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.66089 0.65314 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.42870 -0.66089 -0.76781 v5,v5c,v5x 0.17380 0.65314 -0.47934 :VZERY:v0,v0c,v0x -0.69299 0.00000 -0.69299 v5,v5c,v5x -0.69299 0.00000 -0.69299 :VZERX:v0,v0c,v0x 0.07557 0.75357 -0.67800 v5,v5c,v5x 0.07557 0.75357 -0.67800 ------- FeSe.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5725 E(BOTTOM)= -3.610 E(TOP)= -3.535 LOCAL ORBITAL :E2_0001: E( 2)= 0.2300 E(BOTTOM)= -0.020 E(TOP)= 0.480 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Se :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= 0.3000 APW+lo :E2_0002: E( 2)= -3.1250 E(BOTTOM)= -3.160 E(TOP)= -3.090 LOCAL ORBITAL :E0_0002: E( 0)= -1.0100 E(BOTTOM)= -1.550 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 551LOs: 54 RKM= 7.99 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5731124 -3.5731124 -3.5646424 -3.5646424 -3.5609232 :EIG00006: -3.5590430 -3.1213849 -3.1213259 -3.1208701 -3.1208489 :EIG00011: -3.1204795 -3.1204795 -3.1204317 -3.1204317 -3.1197734 :EIG00016: -3.1197301 -0.6605135 -0.5690649 -0.0393258 0.0773097 :EIG00021: 0.0940897 0.0940897 0.1490712 0.1590765 0.1590765 :EIG00026: 0.2824879 0.2856173 0.3268709 0.3431661 0.3431661 :EIG00031: 0.3759001 0.4276060 0.5273451 0.5273451 0.5881729 :EIG00036: 0.7353837 0.7977298 0.8919596 0.8919596 0.9149568 :EIG00041: 1.2868956 1.3448832 1.3579860 1.3701787 1.3755365 :EIG00046: 1.3786918 1.3786918 1.4301372 1.4680340 1.4680340 :EIG00051: 1.5873863 1.5873863 1.6773803 1.7094258 1.8903661 :EIG00056: 1.9665042 ******************************************************** :KPT : NUMBER OF K-POINTS: 819 ------- FeSe.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00022: 22 0.081486 0.146600 2.00000000 :BAN00023: 23 0.099745 0.156400 2.00000000 :BAN00024: 24 0.120563 0.178907 2.00000000 :BAN00025: 25 0.156093 0.238559 2.00000000 :BAN00026: 26 0.200138 0.286251 2.00000000 :BAN00027: 27 0.221288 0.299236 2.00000000 :BAN00028: 28 0.223460 0.326871 2.00000000 :BAN00029: 29 0.266783 0.357189 1.92466668 :BAN00030: 30 0.266824 0.357189 1.86247987 :BAN00031: 31 0.304201 0.453239 0.11741277 :BAN00032: 32 0.304465 0.454491 0.09544068 :BAN00033: 33 0.390972 0.527345 0.00000000 :BAN00034: 34 0.390972 0.527345 0.00000000 :BAN00035: 35 0.588173 0.851551 0.00000000 :BAN00036: 36 0.694732 0.862239 0.00000000 :BAN00037: 37 0.771148 0.970453 0.00000000 Energy to separate low and high energystates: -0.08933 :NLDA : NUMBER OF ELECTRONS = 60.000 :FLDA : F E R M I - ENERGY = 0.82769 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 60.000 :FER : F E R M I - ENERGY = 0.42280 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.045213 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3857 6.4404 6.1749 0.0345 2.1288 4.3115 0.0000 1.3616 1.2237 1.2400 2.3497 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0626 -0.6211 6.0477 -3.5361 0.0566 -0.6154 0.0065 -0.7516 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3231 0.0522 0.3927 0.1024 6.1184 0.2514 0.0281 0.1450 :VZZ001: EFG INSIDE SPHERE 1 = 0.484389 UP TO R = 2.38000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.646578 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.4030 2.187110.0434 0.0107 0.7443 1.4428 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: 1.2986 -0.5902 0.0148 -0.6841 9.9818 -3.1206 0.0002 -2.7254 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.1045 0.0791 2.1723 0.0996 0.0616 0.2114 0.0104 0.2499 :VZZ002: EFG INSIDE SPHERE 2 = -4.143469 UP TO R = 2.11000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 60.000000 :SUM : SUM OF EIGENVALUES = -103.163005644 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.1535304407 = 26.1805649721 sum_i Sigma_oo(i)*n(i)/2= 81.957626594 *n/2= 81.9737474387 :EORB -0.708558891782 ------- FeSe.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.463529675 Ry :2S 001: 2S -59.388111594 Ry :2PP001: 2P* -51.090240315 Ry :2P 001: 2P -50.172825323 Ry :3S 001: 3S -6.059322715 Ry 2.ATOM Se 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 1421.947 0.000 0.000 -1421.947 :1S 002: 1S -918.024667352 Ry :2S 002: 2S -117.290502801 Ry :2PP002: 2P* -105.138064398 Ry :2P 002: 2P -102.068687537 Ry :3S 002: 3S -14.903840214 Ry :3PP002: 3P* -10.748544659 Ry :3P 002: 3P -10.316996353 Ry ------- FeSe.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.833483 0.000000 14883.076974 14888.910457 :RTO002: 2 54.264433 0.000000 39112.289667 39166.554101 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 6.6163753 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0442806 :NTO002: TOTAL CHARGE IN SPHERE 2 = 31.6461808 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 120.00000 119.99730 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 6.6201221 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0430224 :OTO002: TOTAL CHARGE IN SPHERE 2 = 31.6469165 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 120.00000 120.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0008889 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0006574 :DIS : CHARGE DISTANCE ( 0.0008889 for atom 1 spin 1) 0.0007731 :BIG check (qbig,qrms,qtot) 0.296D-03 0.553D-03 0.773D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 8.77523 DISTAN 0.0000939 :CHARG: CLM CHARGE TOTAL 3.20591 DISTAN 0.0001529 :REDuction and DMIX in Broyd: 1.0985 0.2000 :INFO : Dynamic rescale 0.420D+01 :INFO : Number of Memory Steps 8 Skipping 28 :INFO : Reduction 0.7306 Expected 0.1590 Next 0.1349 All 0.7041 :INFO : Bounds 0.200D+00 0.200D+00 0.741D+00 0.200D+00 :DIRM : MEMORY 8/8 RESCALE 4.202 RED 0.731 PRED 0.159 NEXT 0.135 :INFO : DMIXM and Projections 0.200D+00 0.135D+00 :DIRP : |BROYD|= 0.453D-03 |PRATT|= 0.454D-03 ANGLE= 57.0 DEGREES :DIRB : |BROYD|= 0.155D-02 |PRATT|= 0.187D-02 ANGLE= 66.9 DEGREES MSEC1 MIXING SCHEME WITH 0.200 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 6.6200491 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0430955 :CTO002: TOTAL CHARGE IN SPHERE 2 = 31.6468799 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 120.00000 120.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14812.661189 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 373.053 0.000 0.000 373.053 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 0.000 373.053 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 373.053000000 partial forces ------- FeSe.scf0 -------- --------- :ITE553:553. ITERATION --------- :NATO : 2 INDEPENDEND AND 4 TOTAL ATOMS IN UNITCELL SUBSTANCE: FeSe LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.12881 7.12881 10.43450 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 530.28024 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 80 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.31278E+00 :EFG001: EFG = 0.40316 *10**21 V / m**2 V20 TOT/SRF= 0.34914 -0.05198 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.20158 0.00000 0.00000 -0.20158 0.00000 0.00000 0.00000 -0.20158 0.00000 0.00000 -0.20158 0.00000 0.00000 0.00000 0.40316 0.00000 0.00000 0.40316 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 Se VCOUL-ZERO = 0.13103E+00 :EFG002: EFG = -4.10529 *10**21 V / m**2 V20 TOT/SRF= -3.55529 0.01040 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 2.05265 0.00000 0.00000 2.05265 0.00000 0.00000 0.00000 2.05265 0.00000 0.00000 2.05265 0.00000 0.00000 0.00000 -4.10529 0.00000 0.00000 -4.10529 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 1793.903 0.000 0.000 1793.903 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.5524606E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.5524606E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4435633E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4435633E-03 :DEN : DENSITY INTEGRALS = -6223.893905 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.66080 0.65308 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.42862 -0.66080 -0.76782 v5,v5c,v5x 0.17375 0.65308 -0.47933 :VZERY:v0,v0c,v0x -0.69299 0.00000 -0.69299 v5,v5c,v5x -0.69299 0.00000 -0.69299 :VZERX:v0,v0c,v0x 0.07557 0.75357 -0.67799 v5,v5c,v5x 0.07557 0.75357 -0.67799 ------- FeSe.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5725 E(BOTTOM)= -3.610 E(TOP)= -3.535 LOCAL ORBITAL :E2_0001: E( 2)= 0.2300 E(BOTTOM)= -0.020 E(TOP)= 0.480 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Se :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= 0.3000 APW+lo :E2_0002: E( 2)= -3.1250 E(BOTTOM)= -3.160 E(TOP)= -3.090 LOCAL ORBITAL :E0_0002: E( 0)= -1.0100 E(BOTTOM)= -1.550 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 551LOs: 54 RKM= 7.99 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5730540 -3.5730540 -3.5645839 -3.5645839 -3.5608717 :EIG00006: -3.5589915 -3.1214300 -3.1213709 -3.1209151 -3.1208939 :EIG00011: -3.1205210 -3.1205210 -3.1204733 -3.1204733 -3.1198139 :EIG00016: -3.1197706 -0.6605202 -0.5690771 -0.0393141 0.0773471 :EIG00021: 0.0941173 0.0941173 0.1491316 0.1590846 0.1590846 :EIG00026: 0.2825313 0.2856490 0.3269321 0.3432061 0.3432061 :EIG00031: 0.3759593 0.4275969 0.5273502 0.5273502 0.5881770 :EIG00036: 0.7354053 0.7977429 0.8919733 0.8919733 0.9149576 :EIG00041: 1.2868892 1.3448843 1.3579816 1.3701713 1.3755387 :EIG00046: 1.3787204 1.3787204 1.4301360 1.4680210 1.4680210 :EIG00051: 1.5873734 1.5873734 1.6773738 1.7094328 1.8903609 :EIG00056: 1.9665167 ******************************************************** :KPT : NUMBER OF K-POINTS: 819 ------- FeSe.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00022: 22 0.081509 0.146609 2.00000000 :BAN00023: 23 0.099775 0.156459 2.00000000 :BAN00024: 24 0.120591 0.178923 2.00000000 :BAN00025: 25 0.156100 0.238616 2.00000000 :BAN00026: 26 0.200184 0.286295 2.00000000 :BAN00027: 27 0.221337 0.299259 2.00000000 :BAN00028: 28 0.223509 0.326932 2.00000000 :BAN00029: 29 0.266838 0.357227 1.92468672 :BAN00030: 30 0.266876 0.357227 1.86241245 :BAN00031: 31 0.304253 0.453257 0.11743573 :BAN00032: 32 0.304517 0.454508 0.09545847 :BAN00033: 33 0.391017 0.527350 0.00000000 :BAN00034: 34 0.391017 0.527350 0.00000000 :BAN00035: 35 0.588177 0.851563 0.00000000 :BAN00036: 36 0.694738 0.862239 0.00000000 :BAN00037: 37 0.771155 0.970464 0.00000000 Energy to separate low and high energystates: -0.08931 :NLDA : NUMBER OF ELECTRONS = 60.000 :FLDA : F E R M I - ENERGY = 0.82773 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 60.000 :FER : F E R M I - ENERGY = 0.42284 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.044844 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3856 6.4403 6.1746 0.0345 2.1288 4.3115 0.0000 1.3616 1.2235 1.2399 2.3495 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0626 -0.6211 6.0477 -3.5360 0.0565 -0.6155 0.0065 -0.7516 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3231 0.0523 0.3927 0.1024 6.1180 0.2514 0.0281 0.1450 :VZZ001: EFG INSIDE SPHERE 1 = 0.483157 UP TO R = 2.38000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.646811 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.4030 2.187310.0434 0.0107 0.7443 1.4430 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: 1.2986 -0.5902 0.0148 -0.6842 9.9818 -3.1206 0.0002 -2.7254 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.1044 0.0792 2.1725 0.0996 0.0616 0.2115 0.0104 0.2499 :VZZ002: EFG INSIDE SPHERE 2 = -4.144638 UP TO R = 2.11000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 60.000000 :SUM : SUM OF EIGENVALUES = -103.162486166 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.1535304407 = 26.1805649721 sum_i Sigma_oo(i)*n(i)/2= 81.957626594 *n/2= 81.9737474387 :EORB -0.708558891782 ------- FeSe.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.463475136 Ry :2S 001: 2S -59.388076044 Ry :2PP001: 2P* -51.090202910 Ry :2P 001: 2P -50.172788080 Ry :3S 001: 3S -6.059267445 Ry 2.ATOM Se 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 1421.318 0.000 0.000 -1421.318 :1S 002: 1S -918.024729252 Ry :2S 002: 2S -117.290556424 Ry :2PP002: 2P* -105.138119323 Ry :2P 002: 2P -102.068742283 Ry :3S 002: 3S -14.903883929 Ry :3PP002: 3P* -10.748588299 Ry :3P 002: 3P -10.317039798 Ry ------- FeSe.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.832981 0.000000 14883.076317 14888.909297 :RTO002: 2 54.264717 0.000000 39112.290212 39166.554929 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 6.6166495 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0439112 :NTO002: TOTAL CHARGE IN SPHERE 2 = 31.6464132 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 120.00000 119.99730 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 6.6200491 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0430955 :OTO002: TOTAL CHARGE IN SPHERE 2 = 31.6468799 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 120.00000 120.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0005743 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0004232 :DIS : CHARGE DISTANCE ( 0.0005743 for atom 1 spin 1) 0.0004988 :BIG check (qbig,qrms,qtot) 0.191D-03 0.357D-03 0.499D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 8.77535 DISTAN 0.0000622 :CHARG: CLM CHARGE TOTAL 3.20591 DISTAN 0.0000974 :REDuction and DMIX in Broyd: 1.0990 0.2000 :INFO : Dynamic rescale 0.415D+01 :INFO : Number of Memory Steps 8 Skipping 29 :INFO : Reduction 0.6500 Expected 0.1349 Next 0.1589 All 0.6384 :INFO : Bounds 0.313D+00 0.200D+00 0.629D+00 0.200D+00 :DIRM : MEMORY 8/8 RESCALE 4.153 RED 0.650 PRED 0.135 NEXT 0.159 :INFO : DMIXM and Projections 0.200D+00 0.159D+00 :DIRP : |BROYD|= 0.277D-03 |PRATT|= 0.298D-03 ANGLE= 58.0 DEGREES :DIRB : |BROYD|= 0.702D-03 |PRATT|= 0.119D-02 ANGLE= 67.5 DEGREES MSEC1 MIXING SCHEME WITH 0.200 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 6.6199833 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0431430 :CTO002: TOTAL CHARGE IN SPHERE 2 = 31.6468653 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 120.00000 120.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14812.661106 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 372.585 0.000 0.000 372.585 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 372.585 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 372.585000000 partial forces ------- FeSe.scf0 -------- --------- :ITE554:554. ITERATION --------- :NATO : 2 INDEPENDEND AND 4 TOTAL ATOMS IN UNITCELL SUBSTANCE: FeSe LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.12881 7.12881 10.43450 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 530.28024 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 80 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.31280E+00 :EFG001: EFG = 0.40341 *10**21 V / m**2 V20 TOT/SRF= 0.34936 -0.05195 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.20170 0.00000 0.00000 -0.20170 0.00000 0.00000 0.00000 -0.20170 0.00000 0.00000 -0.20170 0.00000 0.00000 0.00000 0.40341 0.00000 0.00000 0.40341 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 Se VCOUL-ZERO = 0.13102E+00 :EFG002: EFG = -4.10792 *10**21 V / m**2 V20 TOT/SRF= -3.55756 0.01039 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 2.05396 0.00000 0.00000 2.05396 0.00000 0.00000 0.00000 2.05396 0.00000 0.00000 2.05396 0.00000 0.00000 0.00000 -4.10792 0.00000 0.00000 -4.10792 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 1793.307 0.000 0.000 1793.307 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.5524998E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.5524998E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4435603E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4435603E-03 :DEN : DENSITY INTEGRALS = -6223.893712 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.66077 0.65306 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.42859 -0.66077 -0.76782 v5,v5c,v5x 0.17373 0.65306 -0.47932 :VZERY:v0,v0c,v0x -0.69299 0.00000 -0.69299 v5,v5c,v5x -0.69299 0.00000 -0.69299 :VZERX:v0,v0c,v0x 0.07558 0.75357 -0.67799 v5,v5c,v5x 0.07558 0.75357 -0.67799 ------- FeSe.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5725 E(BOTTOM)= -3.610 E(TOP)= -3.535 LOCAL ORBITAL :E2_0001: E( 2)= 0.2300 E(BOTTOM)= -0.020 E(TOP)= 0.480 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Se :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= 0.3000 APW+lo :E2_0002: E( 2)= -3.1250 E(BOTTOM)= -3.160 E(TOP)= -3.090 LOCAL ORBITAL :E0_0002: E( 0)= -1.0100 E(BOTTOM)= -1.550 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 551LOs: 54 RKM= 7.99 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5730299 -3.5730299 -3.5645598 -3.5645598 -3.5608493 :EIG00006: -3.5589691 -3.1214460 -3.1213869 -3.1209312 -3.1209099 :EIG00011: -3.1205362 -3.1205362 -3.1204885 -3.1204885 -3.1198289 :EIG00016: -3.1197856 -0.6605235 -0.5690827 -0.0393108 0.0773612 :EIG00021: 0.0941296 0.0941296 0.1491565 0.1590883 0.1590883 :EIG00026: 0.2825510 0.2856632 0.3269570 0.3432234 0.3432234 :EIG00031: 0.3759838 0.4275919 0.5273527 0.5273527 0.5881779 :EIG00036: 0.7354131 0.7977494 0.8919777 0.8919777 0.9149598 :EIG00041: 1.2868863 1.3448861 1.3579788 1.3701689 1.3755385 :EIG00046: 1.3787317 1.3787317 1.4301365 1.4680158 1.4680158 :EIG00051: 1.5873674 1.5873674 1.6773688 1.7094351 1.8903560 :EIG00056: 1.9665213 ******************************************************** :KPT : NUMBER OF K-POINTS: 819 ------- FeSe.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00022: 22 0.081519 0.146613 2.00000000 :BAN00023: 23 0.099788 0.156484 2.00000000 :BAN00024: 24 0.120602 0.178929 2.00000000 :BAN00025: 25 0.156103 0.238639 2.00000000 :BAN00026: 26 0.200204 0.286316 2.00000000 :BAN00027: 27 0.221357 0.299269 2.00000000 :BAN00028: 28 0.223529 0.326957 2.00000000 :BAN00029: 29 0.266861 0.357244 1.92469637 :BAN00030: 30 0.266899 0.357244 1.86238648 :BAN00031: 31 0.304276 0.453264 0.11744806 :BAN00032: 32 0.304540 0.454515 0.09546909 :BAN00033: 33 0.391036 0.527353 0.00000000 :BAN00034: 34 0.391036 0.527353 0.00000000 :BAN00035: 35 0.588178 0.851567 0.00000000 :BAN00036: 36 0.694739 0.862239 0.00000000 :BAN00037: 37 0.771158 0.970469 0.00000000 Energy to separate low and high energystates: -0.08931 :NLDA : NUMBER OF ELECTRONS = 60.000 :FLDA : F E R M I - ENERGY = 0.82775 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 60.000 :FER : F E R M I - ENERGY = 0.42286 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.044685 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3856 6.4403 6.1745 0.0345 2.1288 4.3115 0.0000 1.3616 1.2235 1.2399 2.3494 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0626 -0.6211 6.0477 -3.5360 0.0565 -0.6155 0.0065 -0.7516 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3231 0.0523 0.3926 0.1024 6.1179 0.2515 0.0281 0.1450 :VZZ001: EFG INSIDE SPHERE 1 = 0.482992 UP TO R = 2.38000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.646910 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.4030 2.187410.0434 0.0107 0.7444 1.4431 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: 1.2986 -0.5902 0.0148 -0.6842 9.9818 -3.1206 0.0002 -2.7255 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.1044 0.0792 2.1726 0.0996 0.0616 0.2115 0.0104 0.2499 :VZZ002: EFG INSIDE SPHERE 2 = -4.145459 UP TO R = 2.11000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 60.000000 :SUM : SUM OF EIGENVALUES = -103.162223040 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.1535304407 = 26.1805649721 sum_i Sigma_oo(i)*n(i)/2= 81.957626594 *n/2= 81.9737474387 :EORB -0.708558891782 ------- FeSe.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.463471938 Ry :2S 001: 2S -59.388071582 Ry :2PP001: 2P* -51.090198911 Ry :2P 001: 2P -50.172784037 Ry :3S 001: 3S -6.059244485 Ry 2.ATOM Se 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 1420.932 0.000 0.000 -1420.932 :1S 002: 1S -918.024748406 Ry :2S 002: 2S -117.290572575 Ry :2PP002: 2P* -105.138135842 Ry :2P 002: 2P -102.068758752 Ry :3S 002: 3S -14.903899728 Ry :3PP002: 3P* -10.748604081 Ry :3P 002: 3P -10.317055570 Ry ------- FeSe.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.832764 0.000000 14883.075981 14888.908746 :RTO002: 2 54.264835 0.000000 39112.290404 39166.555239 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 6.6167674 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0437528 :NTO002: TOTAL CHARGE IN SPHERE 2 = 31.6465126 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 120.00000 119.99730 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 6.6199833 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0431430 :OTO002: TOTAL CHARGE IN SPHERE 2 = 31.6468653 :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 = 0.0003227 :DIS : CHARGE DISTANCE ( 0.0004271 for atom 1 spin 1) 0.0003749 :BIG check (qbig,qrms,qtot) 0.142D-03 0.268D-03 0.375D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 8.77543 DISTAN 0.0000473 :CHARG: CLM CHARGE TOTAL 3.20591 DISTAN 0.0000737 :REDuction and DMIX in Broyd: 1.0993 0.2000 :INFO : Dynamic rescale 0.416D+01 :INFO : Number of Memory Steps 8 Skipping 30 :INFO : Reduction 0.7586 Expected 0.1589 Next 0.2044 All 0.7574 :INFO : Bounds 0.264D+00 0.200D+00 0.489D+00 0.200D+00 :DIRM : MEMORY 8/8 RESCALE 4.163 RED 0.759 PRED 0.159 NEXT 0.204 :INFO : DMIXM and Projections 0.200D+00 0.204D+00 :DIRP : |BROYD|= 0.796D-03 |PRATT|= 0.227D-03 ANGLE= 54.7 DEGREES :DIRB : |BROYD|= 0.181D-02 |PRATT|= 0.903D-03 ANGLE= 61.0 DEGREES MSEC1 MIXING SCHEME WITH 0.200 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 6.6197700 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0432998 :CTO002: TOTAL CHARGE IN SPHERE 2 = 31.6468152 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 120.00000 120.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14812.661071 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 372.375 0.000 0.000 372.375 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 372.375 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 372.375000000 partial forces ------- FeSe.scf0 -------- --------- :ITE555:555. ITERATION --------- :NATO : 2 INDEPENDEND AND 4 TOTAL ATOMS IN UNITCELL SUBSTANCE: FeSe LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.12881 7.12881 10.43450 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 530.28024 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 80 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.31286E+00 :EFG001: EFG = 0.40192 *10**21 V / m**2 V20 TOT/SRF= 0.34807 -0.05193 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.20096 0.00000 0.00000 -0.20096 0.00000 0.00000 0.00000 -0.20096 0.00000 0.00000 -0.20096 0.00000 0.00000 0.00000 0.40192 0.00000 0.00000 0.40192 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 Se VCOUL-ZERO = 0.13099E+00 :EFG002: EFG = -4.11583 *10**21 V / m**2 V20 TOT/SRF= -3.56442 0.01038 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 2.05792 0.00000 0.00000 2.05792 0.00000 0.00000 0.00000 2.05792 0.00000 0.00000 2.05792 0.00000 0.00000 0.00000 -4.11583 0.00000 0.00000 -4.11583 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 1792.082 0.000 0.000 1792.082 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.5525096E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.5525096E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4436061E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4436061E-03 :DEN : DENSITY INTEGRALS = -6223.893634 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.66069 0.65299 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.42852 -0.66069 -0.76783 v5,v5c,v5x 0.17369 0.65299 -0.47931 :VZERY:v0,v0c,v0x -0.69299 0.00000 -0.69299 v5,v5c,v5x -0.69299 0.00000 -0.69299 :VZERX:v0,v0c,v0x 0.07558 0.75356 -0.67798 v5,v5c,v5x 0.07558 0.75356 -0.67798 ------- FeSe.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5725 E(BOTTOM)= -3.610 E(TOP)= -3.535 LOCAL ORBITAL :E2_0001: E( 2)= 0.2300 E(BOTTOM)= -0.020 E(TOP)= 0.480 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Se :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= 0.3000 APW+lo :E2_0002: E( 2)= -3.1250 E(BOTTOM)= -3.160 E(TOP)= -3.090 LOCAL ORBITAL :E0_0002: E( 0)= -1.0100 E(BOTTOM)= -1.550 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 551LOs: 54 RKM= 7.99 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5729673 -3.5729673 -3.5644970 -3.5644970 -3.5607770 :EIG00006: -3.5588968 -3.1214869 -3.1214278 -3.1209722 -3.1209510 :EIG00011: -3.1205756 -3.1205756 -3.1205279 -3.1205279 -3.1198680 :EIG00016: -3.1198248 -0.6605358 -0.5691006 -0.0393055 0.0773930 :EIG00021: 0.0941633 0.0941633 0.1492170 0.1590973 0.1590973 :EIG00026: 0.2826112 0.2857080 0.3270192 0.3432728 0.3432728 :EIG00031: 0.3760458 0.4275782 0.5273625 0.5273625 0.5881777 :EIG00036: 0.7354316 0.7977684 0.8919846 0.8919846 0.9149679 :EIG00041: 1.2868802 1.3448909 1.3579692 1.3701629 1.3755371 :EIG00046: 1.3787569 1.3787569 1.4301370 1.4680026 1.4680026 :EIG00051: 1.5873516 1.5873516 1.6773574 1.7094404 1.8903423 :EIG00056: 1.9665315 ******************************************************** :KPT : NUMBER OF K-POINTS: 819 ------- FeSe.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00022: 22 0.081548 0.146621 2.00000000 :BAN00023: 23 0.099823 0.156544 2.00000000 :BAN00024: 24 0.120632 0.178947 2.00000000 :BAN00025: 25 0.156111 0.238700 2.00000000 :BAN00026: 26 0.200259 0.286377 2.00000000 :BAN00027: 27 0.221406 0.299302 2.00000000 :BAN00028: 28 0.223584 0.327019 2.00000000 :BAN00029: 29 0.266924 0.357291 1.92471393 :BAN00030: 30 0.266961 0.357291 1.86231476 :BAN00031: 31 0.304341 0.453284 0.11747863 :BAN00032: 32 0.304605 0.454534 0.09550190 :BAN00033: 33 0.391090 0.527363 0.00000000 :BAN00034: 34 0.391090 0.527363 0.00000000 :BAN00035: 35 0.588178 0.851578 0.00000000 :BAN00036: 36 0.694746 0.862238 0.00000000 :BAN00037: 37 0.771164 0.970478 0.00000000 Energy to separate low and high energystates: -0.08931 :NLDA : NUMBER OF ELECTRONS = 60.000 :FLDA : F E R M I - ENERGY = 0.82780 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 60.000 :FER : F E R M I - ENERGY = 0.42291 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.044251 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3856 6.4403 6.1741 0.0345 2.1288 4.3115 0.0000 1.3615 1.2235 1.2399 2.3492 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0625 -0.6211 6.0477 -3.5359 0.0565 -0.6155 0.0065 -0.7517 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3231 0.0523 0.3926 0.1025 6.1175 0.2515 0.0281 0.1451 :VZZ001: EFG INSIDE SPHERE 1 = 0.486455 UP TO R = 2.38000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.647180 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.4030 2.187710.0434 0.0107 0.7445 1.4432 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: 1.2987 -0.5903 0.0148 -0.6843 9.9818 -3.1207 0.0002 -2.7257 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.1044 0.0792 2.1729 0.0996 0.0616 0.2116 0.0104 0.2500 :VZZ002: EFG INSIDE SPHERE 2 = -4.147919 UP TO R = 2.11000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 60.000000 :SUM : SUM OF EIGENVALUES = -103.161477482 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.1535304407 = 26.1805649721 sum_i Sigma_oo(i)*n(i)/2= 81.957626594 *n/2= 81.9737474387 :EORB -0.708558891782 ------- FeSe.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.463456336 Ry :2S 001: 2S -59.388048957 Ry :2PP001: 2P* -51.090177856 Ry :2P 001: 2P -50.172762825 Ry :3S 001: 3S -6.059179582 Ry 2.ATOM Se 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 1420.101 0.000 0.000 -1420.101 :1S 002: 1S -918.024789655 Ry :2S 002: 2S -117.290608311 Ry :2PP002: 2P* -105.138172075 Ry :2P 002: 2P -102.068794916 Ry :3S 002: 3S -14.903940314 Ry :3PP002: 3P* -10.748644648 Ry :3P 002: 3P -10.317096219 Ry ------- FeSe.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.832237 0.000000 14883.074825 14888.907063 :RTO002: 2 54.265237 0.000000 39112.290788 39166.556025 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 6.6170957 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0433189 :NTO002: TOTAL CHARGE IN SPHERE 2 = 31.6467824 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 120.00000 119.99730 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 6.6197700 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0432998 :OTO002: TOTAL CHARGE IN SPHERE 2 = 31.6468152 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 120.00000 120.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0000254 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000377 :DIS : CHARGE DISTANCE ( 0.0000377 for atom 2 spin 1) 0.0000315 :BIG check (qbig,qrms,qtot) 0.126D-04 0.227D-04 0.315D-04 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 8.77570 DISTAN 0.0000125 :CHARG: CLM CHARGE TOTAL 3.20591 DISTAN 0.0000110 :REDuction and DMIX in Broyd: 1.0999 0.2000 :INFO : Dynamic rescale 0.398D+01 :INFO : Number of Memory Steps 8 Skipping 31 :INFO : Reduction 0.2148 Expected 0.2044 Next 0.8042 All 0.1587 :INFO : Bounds 0.400D+00 0.200D+00 0.124D+00 0.124D+00 :DIRM : MEMORY 8/8 RESCALE 3.978 RED 0.215 PRED 0.204 NEXT 0.804 :INFO : DMIXM and Projections 0.124D+00 0.804D+00 :DIRP : |BROYD|= 0.857D-04 |PRATT|= 0.356D-04 ANGLE= 65.9 DEGREES :DIRB : |BROYD|= 0.274D-03 |PRATT|= 0.888D-04 ANGLE= 40.7 DEGREES MSEC1 MIXING SCHEME WITH 0.124 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 6.6197513 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0433163 :CTO002: TOTAL CHARGE IN SPHERE 2 = 31.6468081 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 120.00000 120.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14812.660973 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 371.981 0.000 0.000 371.981 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 371.981 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 371.981000000 partial forces ------- FeSe.scf0 -------- --------- :ITE556:556. ITERATION --------- :NATO : 2 INDEPENDEND AND 4 TOTAL ATOMS IN UNITCELL SUBSTANCE: FeSe LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.12881 7.12881 10.43450 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 530.28024 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 80 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.31286E+00 :EFG001: EFG = 0.40169 *10**21 V / m**2 V20 TOT/SRF= 0.34788 -0.05193 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.20085 0.00000 0.00000 -0.20085 0.00000 0.00000 0.00000 -0.20085 0.00000 0.00000 -0.20085 0.00000 0.00000 0.00000 0.40169 0.00000 0.00000 0.40169 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 Se VCOUL-ZERO = 0.13098E+00 :EFG002: EFG = -4.11715 *10**21 V / m**2 V20 TOT/SRF= -3.56556 0.01038 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 2.05858 0.00000 0.00000 2.05858 0.00000 0.00000 0.00000 2.05858 0.00000 0.00000 2.05858 0.00000 0.00000 0.00000 -4.11715 0.00000 0.00000 -4.11715 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 1792.414 0.000 0.000 1792.414 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.5524865E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.5524865E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4436150E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4436150E-03 :DEN : DENSITY INTEGRALS = -6223.893782 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.66069 0.65300 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.42851 -0.66069 -0.76783 v5,v5c,v5x 0.17369 0.65300 -0.47931 :VZERY:v0,v0c,v0x -0.69299 0.00000 -0.69299 v5,v5c,v5x -0.69299 0.00000 -0.69299 :VZERX:v0,v0c,v0x 0.07558 0.75356 -0.67798 v5,v5c,v5x 0.07558 0.75356 -0.67798 ------- FeSe.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5725 E(BOTTOM)= -3.610 E(TOP)= -3.535 LOCAL ORBITAL :E2_0001: E( 2)= 0.2300 E(BOTTOM)= -0.020 E(TOP)= 0.480 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Se :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= 0.3000 APW+lo :E2_0002: E( 2)= -3.1250 E(BOTTOM)= -3.160 E(TOP)= -3.090 LOCAL ORBITAL :E0_0002: E( 0)= -1.0100 E(BOTTOM)= -1.550 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 551LOs: 54 RKM= 7.99 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5729666 -3.5729666 -3.5644963 -3.5644963 -3.5607748 :EIG00006: -3.5588946 -3.1214875 -3.1214284 -3.1209728 -3.1209516 :EIG00011: -3.1205759 -3.1205759 -3.1205281 -3.1205281 -3.1198682 :EIG00016: -3.1198249 -0.6605382 -0.5691033 -0.0393061 0.0773923 :EIG00021: 0.0941628 0.0941628 0.1492171 0.1590959 0.1590959 :EIG00026: 0.2826128 0.2857095 0.3270194 0.3432735 0.3432735 :EIG00031: 0.3760463 0.4275782 0.5273620 0.5273620 0.5881759 :EIG00036: 0.7354302 0.7977684 0.8919838 0.8919838 0.9149674 :EIG00041: 1.2868809 1.3448913 1.3579680 1.3701623 1.3755368 :EIG00046: 1.3787558 1.3787558 1.4301357 1.4680019 1.4680019 :EIG00051: 1.5873512 1.5873512 1.6773563 1.7094392 1.8903406 :EIG00056: 1.9665314 ******************************************************** :KPT : NUMBER OF K-POINTS: 819 ------- FeSe.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00022: 22 0.081547 0.146620 2.00000000 :BAN00023: 23 0.099822 0.156544 2.00000000 :BAN00024: 24 0.120631 0.178946 2.00000000 :BAN00025: 25 0.156109 0.238700 2.00000000 :BAN00026: 26 0.200260 0.286379 2.00000000 :BAN00027: 27 0.221406 0.299303 2.00000000 :BAN00028: 28 0.223585 0.327019 2.00000000 :BAN00029: 29 0.266925 0.357291 1.92471250 :BAN00030: 30 0.266962 0.357291 1.86231129 :BAN00031: 31 0.304342 0.453284 0.11747776 :BAN00032: 32 0.304606 0.454534 0.09550216 :BAN00033: 33 0.391091 0.527362 0.00000000 :BAN00034: 34 0.391091 0.527362 0.00000000 :BAN00035: 35 0.588176 0.851576 0.00000000 :BAN00036: 36 0.694746 0.862237 0.00000000 :BAN00037: 37 0.771164 0.970478 0.00000000 Energy to separate low and high energystates: -0.08931 :NLDA : NUMBER OF ELECTRONS = 60.000 :FLDA : F E R M I - ENERGY = 0.82780 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 60.000 :FER : F E R M I - ENERGY = 0.42268 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.045222 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3856 6.4403 6.1751 0.0345 2.1288 4.3115 0.0000 1.3608 1.2249 1.2405 2.3489 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0625 -0.6211 6.0477 -3.5359 0.0565 -0.6155 0.0065 -0.7517 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3230 0.0521 0.3926 0.1024 6.1185 0.2515 0.0281 0.1450 :VZZ001: EFG INSIDE SPHERE 1 = 0.589044 UP TO R = 2.38000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.646578 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.4030 2.187110.0434 0.0107 0.7444 1.4427 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: 1.2987 -0.5903 0.0148 -0.6843 9.9818 -3.1207 0.0002 -2.7257 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.1044 0.0791 2.1723 0.0995 0.0616 0.2116 0.0104 0.2501 :VZZ002: EFG INSIDE SPHERE 2 = -4.188728 UP TO R = 2.11000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 60.000000 :SUM : SUM OF EIGENVALUES = -103.162139566 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.1123680745 = 26.1734643792 sum_i Sigma_oo(i)*n(i)/2= 81.9130252869 *n/2= 81.9105607518 :EORB -0.705321376088 ------- FeSe.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.463450516 Ry :2S 001: 2S -59.388046875 Ry :2PP001: 2P* -51.090175337 Ry :2P 001: 2P -50.172760343 Ry :3S 001: 3S -6.059178440 Ry 2.ATOM Se 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 1420.294 0.000 0.000 -1420.294 :1S 002: 1S -918.024783451 Ry :2S 002: 2S -117.290604140 Ry :2PP002: 2P* -105.138167536 Ry :2P 002: 2P -102.068790428 Ry :3S 002: 3S -14.903940521 Ry :3PP002: 3P* -10.748644870 Ry :3P 002: 3P -10.317096524 Ry ------- FeSe.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.831432 0.000000 14883.074633 14888.906064 :RTO002: 2 54.265477 0.000000 39112.290680 39166.556157 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 6.6163587 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0442893 :NTO002: TOTAL CHARGE IN SPHERE 2 = 31.6461805 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 120.00000 119.99730 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 6.6197513 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0433163 :OTO002: TOTAL CHARGE IN SPHERE 2 = 31.6468081 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 120.00000 120.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0007119 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0005735 :DIS : CHARGE DISTANCE ( 0.0007119 for atom 1 spin 1) 0.0006427 :BIG check (qbig,qrms,qtot) 0.237D-03 0.457D-03 0.643D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 8.77572 DISTAN 0.0000782 :CHARG: CLM CHARGE TOTAL 3.20591 DISTAN 0.0001602 :REDuction and DMIX in Broyd: 1.0987 0.2000 :INFO : Dynamic rescale 0.403D+01 :INFO : Number of Memory Steps 8 Skipping 32 :INFO : Reduction 11.1732 Expected 0.8042 Next 0.0650 All 13.5072 :INFO : Bounds 0.622D-01 0.200D+00 0.154D+01 0.622D-01 :DIRM : MEMORY 8/8 RESCALE 4.028 RED 11.173 PRED 0.804 NEXT 0.065 :INFO : DMIXM and Projections 0.622D-01 0.650D-01 :DIRP : |BROYD|= 0.535D-04 |PRATT|= 0.113D-03 ANGLE= 110.7 DEGREES :DIRB : |BROYD|= 0.136D-03 |PRATT|= 0.601D-03 ANGLE= 94.4 DEGREES MSEC1 MIXING SCHEME WITH 0.062 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 6.6197586 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0433093 :CTO002: TOTAL CHARGE IN SPHERE 2 = 31.6468114 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 120.00000 120.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14812.658388 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 372.120 0.000 0.000 372.120 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 0.000 372.120 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 372.120000000 partial forces ------- FeSe.scf0 -------- --------- :ITE557:557. ITERATION --------- :NATO : 2 INDEPENDEND AND 4 TOTAL ATOMS IN UNITCELL SUBSTANCE: FeSe LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.12881 7.12881 10.43450 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 530.28024 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 80 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.31285E+00 :EFG001: EFG = 0.40168 *10**21 V / m**2 V20 TOT/SRF= 0.34786 -0.05193 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.20084 0.00000 0.00000 -0.20084 0.00000 0.00000 0.00000 -0.20084 0.00000 0.00000 -0.20084 0.00000 0.00000 0.00000 0.40168 0.00000 0.00000 0.40168 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 Se VCOUL-ZERO = 0.13099E+00 :EFG002: EFG = -4.11599 *10**21 V / m**2 V20 TOT/SRF= -3.56455 0.01038 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 2.05799 0.00000 0.00000 2.05799 0.00000 0.00000 0.00000 2.05799 0.00000 0.00000 2.05799 0.00000 0.00000 0.00000 -4.11599 0.00000 0.00000 -4.11599 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 1792.175 0.000 0.000 1792.175 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.5524866E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.5524866E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4436193E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4436193E-03 :DEN : DENSITY INTEGRALS = -6223.893629 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.66069 0.65299 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.42852 -0.66069 -0.76783 v5,v5c,v5x 0.17369 0.65299 -0.47931 :VZERY:v0,v0c,v0x -0.69299 0.00000 -0.69299 v5,v5c,v5x -0.69299 0.00000 -0.69299 :VZERX:v0,v0c,v0x 0.07558 0.75356 -0.67798 v5,v5c,v5x 0.07558 0.75356 -0.67798 ------- FeSe.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5725 E(BOTTOM)= -3.610 E(TOP)= -3.535 LOCAL ORBITAL :E2_0001: E( 2)= 0.2300 E(BOTTOM)= -0.020 E(TOP)= 0.480 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Se :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= 0.3000 APW+lo :E2_0002: E( 2)= -3.1250 E(BOTTOM)= -3.160 E(TOP)= -3.090 LOCAL ORBITAL :E0_0002: E( 0)= -1.0100 E(BOTTOM)= -1.550 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 551LOs: 54 RKM= 7.99 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5729684 -3.5729684 -3.5644981 -3.5644981 -3.5607760 :EIG00006: -3.5588958 -3.1214864 -3.1214273 -3.1209717 -3.1209505 :EIG00011: -3.1205753 -3.1205753 -3.1205276 -3.1205276 -3.1198678 :EIG00016: -3.1198245 -0.6605369 -0.5691016 -0.0393066 0.0773913 :EIG00021: 0.0941630 0.0941630 0.1492155 0.1590968 0.1590968 :EIG00026: 0.2826120 0.2857087 0.3270177 0.3432727 0.3432727 :EIG00031: 0.3760445 0.4275777 0.5273625 0.5273625 0.5881768 :EIG00036: 0.7354305 0.7977685 0.8919834 0.8919834 0.9149683 :EIG00041: 1.2868802 1.3448909 1.3579683 1.3701629 1.3755366 :EIG00046: 1.3787558 1.3787558 1.4301368 1.4680025 1.4680025 :EIG00051: 1.5873514 1.5873514 1.6773573 1.7094398 1.8903416 :EIG00056: 1.9665308 ******************************************************** :KPT : NUMBER OF K-POINTS: 819 ------- FeSe.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00022: 22 0.081548 0.146621 2.00000000 :BAN00023: 23 0.099822 0.156542 2.00000000 :BAN00024: 24 0.120632 0.178946 2.00000000 :BAN00025: 25 0.156110 0.238699 2.00000000 :BAN00026: 26 0.200259 0.286378 2.00000000 :BAN00027: 27 0.221405 0.299303 2.00000000 :BAN00028: 28 0.223584 0.327018 2.00000000 :BAN00029: 29 0.266923 0.357291 1.92471280 :BAN00030: 30 0.266961 0.357291 1.86231506 :BAN00031: 31 0.304341 0.453284 0.11747867 :BAN00032: 32 0.304605 0.454534 0.09550292 :BAN00033: 33 0.391089 0.527362 0.00000000 :BAN00034: 34 0.391089 0.527362 0.00000000 :BAN00035: 35 0.588177 0.851577 0.00000000 :BAN00036: 36 0.694746 0.862237 0.00000000 :BAN00037: 37 0.771164 0.970477 0.00000000 Energy to separate low and high energystates: -0.08931 :NLDA : NUMBER OF ELECTRONS = 60.000 :FLDA : F E R M I - ENERGY = 0.82780 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 60.000 :FER : F E R M I - ENERGY = 0.42268 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.045233 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3856 6.4403 6.1751 0.0345 2.1288 4.3115 0.0000 1.3608 1.2249 1.2405 2.3489 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0625 -0.6211 6.0477 -3.5359 0.0565 -0.6155 0.0065 -0.7517 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3230 0.0521 0.3926 0.1024 6.1186 0.2515 0.0281 0.1450 :VZZ001: EFG INSIDE SPHERE 1 = 0.589234 UP TO R = 2.38000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.646570 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.4030 2.187110.0434 0.0107 0.7444 1.4427 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: 1.2987 -0.5903 0.0148 -0.6843 9.9818 -3.1207 0.0002 -2.7257 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.1044 0.0791 2.1723 0.0995 0.0616 0.2116 0.0104 0.2501 :VZZ002: EFG INSIDE SPHERE 2 = -4.188962 UP TO R = 2.11000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 60.000000 :SUM : SUM OF EIGENVALUES = -103.162149225 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.1123680745 = 26.1734643792 sum_i Sigma_oo(i)*n(i)/2= 81.9130252869 *n/2= 81.9105607518 :EORB -0.705321376088 ------- FeSe.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.463461324 Ry :2S 001: 2S -59.388051054 Ry :2PP001: 2P* -51.090180322 Ry :2P 001: 2P -50.172765256 Ry :3S 001: 3S -6.059180018 Ry 2.ATOM Se 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 1420.149 0.000 0.000 -1420.149 :1S 002: 1S -918.024785774 Ry :2S 002: 2S -117.290605361 Ry :2PP002: 2P* -105.138168934 Ry :2P 002: 2P -102.068791801 Ry :3S 002: 3S -14.903939880 Ry :3PP002: 3P* -10.748644222 Ry :3P 002: 3P -10.317095840 Ry ------- FeSe.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.831446 0.000000 14883.074820 14888.906266 :RTO002: 2 54.265442 0.000000 39112.290727 39166.556169 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 6.6163527 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0443003 :NTO002: TOTAL CHARGE IN SPHERE 2 = 31.6461725 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 120.00000 119.99730 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 6.6197586 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0433093 :OTO002: TOTAL CHARGE IN SPHERE 2 = 31.6468114 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 120.00000 120.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0007222 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0005852 :DIS : CHARGE DISTANCE ( 0.0007222 for atom 1 spin 1) 0.0006537 :BIG check (qbig,qrms,qtot) 0.241D-03 0.465D-03 0.654D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 8.77571 DISTAN 0.0000801 :CHARG: CLM CHARGE TOTAL 3.20591 DISTAN 0.0001619 :REDuction and DMIX in Broyd: 1.0987 0.2000 :INFO : Dynamic rescale 0.405D+01 :INFO : Number of Memory Steps 8 Skipping 33 :INFO : Reduction 1.0171 Expected 0.0650 Next 0.0420 All 1.0107 :INFO : Bounds 0.615D-01 0.200D+00 0.238D+01 0.615D-01 :DIRM : MEMORY 8/8 RESCALE 4.047 RED 1.017 PRED 0.065 NEXT 0.042 :INFO : DMIXM and Projections 0.615D-01 0.420D-01 :DIRP : |BROYD|= 0.159D-03 |PRATT|= 0.115D-03 ANGLE= 69.0 DEGREES :DIRB : |BROYD|= 0.376D-03 |PRATT|= 0.601D-03 ANGLE= 87.7 DEGREES MSEC1 MIXING SCHEME WITH 0.062 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 6.6197574 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0433164 :CTO002: TOTAL CHARGE IN SPHERE 2 = 31.6468049 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 120.00000 120.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14812.658390 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 372.026 0.000 0.000 372.026 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 0.000 372.026 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 372.026000000 partial forces ------- FeSe.scf0 -------- --------- :ITE558:558. ITERATION --------- :NATO : 2 INDEPENDEND AND 4 TOTAL ATOMS IN UNITCELL SUBSTANCE: FeSe LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.12881 7.12881 10.43450 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 530.28024 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 80 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.31285E+00 :EFG001: EFG = 0.40181 *10**21 V / m**2 V20 TOT/SRF= 0.34797 -0.05192 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.20090 0.00000 0.00000 -0.20090 0.00000 0.00000 0.00000 -0.20090 0.00000 0.00000 -0.20090 0.00000 0.00000 0.00000 0.40181 0.00000 0.00000 0.40181 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 Se VCOUL-ZERO = 0.13098E+00 :EFG002: EFG = -4.11927 *10**21 V / m**2 V20 TOT/SRF= -3.56740 0.01036 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 2.05964 0.00000 0.00000 2.05964 0.00000 0.00000 0.00000 2.05964 0.00000 0.00000 2.05964 0.00000 0.00000 0.00000 -4.11927 0.00000 0.00000 -4.11927 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 1793.054 0.000 0.000 1793.054 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.5524902E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.5524902E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4435974E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4435974E-03 :DEN : DENSITY INTEGRALS = -6223.894199 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.66068 0.65300 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.42851 -0.66068 -0.76783 v5,v5c,v5x 0.17369 0.65300 -0.47931 :VZERY:v0,v0c,v0x -0.69299 0.00000 -0.69299 v5,v5c,v5x -0.69299 0.00000 -0.69299 :VZERX:v0,v0c,v0x 0.07558 0.75355 -0.67797 v5,v5c,v5x 0.07558 0.75355 -0.67797 ------- FeSe.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5725 E(BOTTOM)= -3.610 E(TOP)= -3.535 LOCAL ORBITAL :E2_0001: E( 2)= 0.2300 E(BOTTOM)= -0.020 E(TOP)= 0.480 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Se :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= 0.3000 APW+lo :E2_0002: E( 2)= -3.1250 E(BOTTOM)= -3.160 E(TOP)= -3.090 LOCAL ORBITAL :E0_0002: E( 0)= -1.0100 E(BOTTOM)= -1.550 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 551LOs: 54 RKM= 7.99 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5729661 -3.5729661 -3.5644958 -3.5644958 -3.5607769 :EIG00006: -3.5588966 -3.1214876 -3.1214286 -3.1209730 -3.1209518 :EIG00011: -3.1205746 -3.1205746 -3.1205269 -3.1205269 -3.1198664 :EIG00016: -3.1198231 -0.6605400 -0.5691053 -0.0393047 0.0773928 :EIG00021: 0.0941602 0.0941602 0.1492169 0.1590936 0.1590936 :EIG00026: 0.2826105 0.2857085 0.3270194 0.3432719 0.3432719 :EIG00031: 0.3760466 0.4275806 0.5273606 0.5273606 0.5881743 :EIG00036: 0.7354288 0.7977668 0.8919847 0.8919847 0.9149644 :EIG00041: 1.2868830 1.3448918 1.3579682 1.3701613 1.3755376 :EIG00046: 1.3787544 1.3787544 1.4301331 1.4680015 1.4680015 :EIG00051: 1.5873523 1.5873523 1.6773551 1.7094376 1.8903400 :EIG00056: 1.9665323 ******************************************************** :KPT : NUMBER OF K-POINTS: 819 ------- FeSe.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00022: 22 0.081545 0.146618 2.00000000 :BAN00023: 23 0.099820 0.156544 2.00000000 :BAN00024: 24 0.120629 0.178943 2.00000000 :BAN00025: 25 0.156107 0.238700 2.00000000 :BAN00026: 26 0.200259 0.286376 2.00000000 :BAN00027: 27 0.221405 0.299303 2.00000000 :BAN00028: 28 0.223583 0.327019 2.00000000 :BAN00029: 29 0.266924 0.357290 1.92471280 :BAN00030: 30 0.266961 0.357290 1.86231117 :BAN00031: 31 0.304340 0.453284 0.11747621 :BAN00032: 32 0.304604 0.454534 0.09549982 :BAN00033: 33 0.391090 0.527361 0.00000000 :BAN00034: 34 0.391090 0.527361 0.00000000 :BAN00035: 35 0.588174 0.851574 0.00000000 :BAN00036: 36 0.694745 0.862237 0.00000000 :BAN00037: 37 0.771165 0.970478 0.00000000 Energy to separate low and high energystates: -0.08930 :NLDA : NUMBER OF ELECTRONS = 60.000 :FLDA : F E R M I - ENERGY = 0.82780 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 60.000 :FER : F E R M I - ENERGY = 0.42268 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.045226 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3856 6.4403 6.1751 0.0345 2.1288 4.3115 0.0000 1.3608 1.2249 1.2405 2.3489 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0625 -0.6211 6.0477 -3.5359 0.0565 -0.6155 0.0065 -0.7517 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3230 0.0521 0.3926 0.1024 6.1186 0.2515 0.0281 0.1450 :VZZ001: EFG INSIDE SPHERE 1 = 0.588283 UP TO R = 2.38000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.646577 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.4030 2.187110.0434 0.0107 0.7444 1.4427 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: 1.2987 -0.5903 0.0148 -0.6843 9.9818 -3.1207 0.0002 -2.7257 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.1044 0.0791 2.1723 0.0995 0.0616 0.2116 0.0104 0.2501 :VZZ002: EFG INSIDE SPHERE 2 = -4.187993 UP TO R = 2.11000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 60.000000 :SUM : SUM OF EIGENVALUES = -103.162161295 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.1123680745 = 26.1734643792 sum_i Sigma_oo(i)*n(i)/2= 81.9130252869 *n/2= 81.9105607518 :EORB -0.705321376088 ------- FeSe.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.463419870 Ry :2S 001: 2S -59.388034822 Ry :2PP001: 2P* -51.090160932 Ry :2P 001: 2P -50.172746148 Ry :3S 001: 3S -6.059178755 Ry 2.ATOM Se 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 1420.699 0.000 0.000 -1420.699 :1S 002: 1S -918.024777436 Ry :2S 002: 2S -117.290600771 Ry :2PP002: 2P* -105.138163809 Ry :2P 002: 2P -102.068786753 Ry :3S 002: 3S -14.903939527 Ry :3PP002: 3P* -10.748643891 Ry :3P 002: 3P -10.317095594 Ry ------- FeSe.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.831441 0.000000 14883.074273 14888.905713 :RTO002: 2 54.265522 0.000000 39112.290573 39166.556094 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 6.6163517 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0442940 :NTO002: TOTAL CHARGE IN SPHERE 2 = 31.6461793 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 120.00000 119.99730 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 6.6197574 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0433164 :OTO002: TOTAL CHARGE IN SPHERE 2 = 31.6468049 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 120.00000 120.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0007178 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0005691 :DIS : CHARGE DISTANCE ( 0.0007178 for atom 1 spin 1) 0.0006434 :BIG check (qbig,qrms,qtot) 0.239D-03 0.458D-03 0.643D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 8.77573 DISTAN 0.0000767 :CHARG: CLM CHARGE TOTAL 3.20591 DISTAN 0.0001602 :REDuction and DMIX in Broyd: 1.0987 0.2000 :INFO : Dynamic rescale 0.407D+01 :INFO : Number of Memory Steps 8 Skipping 34 :INFO : Reduction 0.9738 Expected 0.0420 Next 0.0399 All 0.9887 :INFO : Bounds 0.622D-01 0.200D+00 0.250D+01 0.622D-01 :DIRM : MEMORY 8/8 RESCALE 4.074 RED 0.974 PRED 0.042 NEXT 0.040 :INFO : DMIXM and Projections 0.622D-01 0.399D-01 :DIRP : |BROYD|= 0.157D-04 |PRATT|= 0.112D-03 ANGLE= 73.8 DEGREES :DIRB : |BROYD|= 0.502D-04 |PRATT|= 0.601D-03 ANGLE= 80.6 DEGREES MSEC1 MIXING SCHEME WITH 0.062 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 6.6197585 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0433171 :CTO002: TOTAL CHARGE IN SPHERE 2 = 31.6468036 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 120.00000 120.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14812.658389 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 372.355 0.000 0.000 372.355 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 372.355 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 372.355000000 partial forces ------- FeSe.scf0 -------- --------- :ITE559:559. ITERATION --------- :NATO : 2 INDEPENDEND AND 4 TOTAL ATOMS IN UNITCELL SUBSTANCE: FeSe LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.12881 7.12881 10.43450 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 530.28024 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 80 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.31285E+00 :EFG001: EFG = 0.40181 *10**21 V / m**2 V20 TOT/SRF= 0.34798 -0.05192 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.20091 0.00000 0.00000 -0.20091 0.00000 0.00000 0.00000 -0.20091 0.00000 0.00000 -0.20091 0.00000 0.00000 0.00000 0.40181 0.00000 0.00000 0.40181 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 Se VCOUL-ZERO = 0.13098E+00 :EFG002: EFG = -4.11901 *10**21 V / m**2 V20 TOT/SRF= -3.56716 0.01036 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 2.05950 0.00000 0.00000 2.05950 0.00000 0.00000 0.00000 2.05950 0.00000 0.00000 2.05950 0.00000 0.00000 0.00000 -4.11901 0.00000 0.00000 -4.11901 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 1793.049 0.000 0.000 1793.049 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.5524866E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.5524866E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4436029E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4436029E-03 :DEN : DENSITY INTEGRALS = -6223.894113 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.66068 0.65300 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.42851 -0.66068 -0.76783 v5,v5c,v5x 0.17369 0.65300 -0.47931 :VZERY:v0,v0c,v0x -0.69299 0.00000 -0.69299 v5,v5c,v5x -0.69299 0.00000 -0.69299 :VZERX:v0,v0c,v0x 0.07558 0.75355 -0.67798 v5,v5c,v5x 0.07558 0.75355 -0.67798 ------- FeSe.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5725 E(BOTTOM)= -3.610 E(TOP)= -3.535 LOCAL ORBITAL :E2_0001: E( 2)= 0.2300 E(BOTTOM)= -0.020 E(TOP)= 0.480 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Se :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= 0.3000 APW+lo :E2_0002: E( 2)= -3.1250 E(BOTTOM)= -3.160 E(TOP)= -3.090 LOCAL ORBITAL :E0_0002: E( 0)= -1.0100 E(BOTTOM)= -1.550 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 551LOs: 54 RKM= 7.99 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5729672 -3.5729672 -3.5644969 -3.5644969 -3.5607773 :EIG00006: -3.5588971 -3.1214876 -3.1214285 -3.1209730 -3.1209517 :EIG00011: -3.1205747 -3.1205747 -3.1205270 -3.1205270 -3.1198666 :EIG00016: -3.1198233 -0.6605403 -0.5691056 -0.0393051 0.0773921 :EIG00021: 0.0941599 0.0941599 0.1492160 0.1590933 0.1590933 :EIG00026: 0.2826102 0.2857082 0.3270184 0.3432715 0.3432715 :EIG00031: 0.3760456 0.4275803 0.5273603 0.5273603 0.5881742 :EIG00036: 0.7354285 0.7977668 0.8919843 0.8919843 0.9149646 :EIG00041: 1.2868828 1.3448918 1.3579679 1.3701613 1.3755376 :EIG00046: 1.3787541 1.3787541 1.4301331 1.4680015 1.4680015 :EIG00051: 1.5873522 1.5873522 1.6773554 1.7094375 1.8903401 :EIG00056: 1.9665319 ******************************************************** :KPT : NUMBER OF K-POINTS: 819 ------- FeSe.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00022: 22 0.081545 0.146617 2.00000000 :BAN00023: 23 0.099819 0.156543 2.00000000 :BAN00024: 24 0.120629 0.178943 2.00000000 :BAN00025: 25 0.156107 0.238699 2.00000000 :BAN00026: 26 0.200258 0.286376 2.00000000 :BAN00027: 27 0.221405 0.299303 2.00000000 :BAN00028: 28 0.223583 0.327018 2.00000000 :BAN00029: 29 0.266923 0.357289 1.92471228 :BAN00030: 30 0.266960 0.357289 1.86231187 :BAN00031: 31 0.304340 0.453284 0.11747599 :BAN00032: 32 0.304604 0.454534 0.09549985 :BAN00033: 33 0.391089 0.527360 0.00000000 :BAN00034: 34 0.391089 0.527360 0.00000000 :BAN00035: 35 0.588174 0.851574 0.00000000 :BAN00036: 36 0.694745 0.862237 0.00000000 :BAN00037: 37 0.771165 0.970477 0.00000000 Energy to separate low and high energystates: -0.08931 :NLDA : NUMBER OF ELECTRONS = 60.000 :FLDA : F E R M I - ENERGY = 0.82780 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 60.000 :FER : F E R M I - ENERGY = 0.42267 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.045229 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3856 6.4403 6.1751 0.0345 2.1288 4.3115 0.0000 1.3608 1.2249 1.2405 2.3489 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0625 -0.6211 6.0477 -3.5359 0.0565 -0.6155 0.0065 -0.7517 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3230 0.0521 0.3926 0.1024 6.1186 0.2515 0.0281 0.1450 :VZZ001: EFG INSIDE SPHERE 1 = 0.588438 UP TO R = 2.38000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.646576 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.4030 2.187110.0434 0.0107 0.7444 1.4427 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: 1.2987 -0.5903 0.0148 -0.6843 9.9818 -3.1207 0.0002 -2.7257 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.1044 0.0791 2.1723 0.0995 0.0616 0.2116 0.0104 0.2501 :VZZ002: EFG INSIDE SPHERE 2 = -4.188011 UP TO R = 2.11000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 60.000000 :SUM : SUM OF EIGENVALUES = -103.162185468 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.1123680745 = 26.1734643792 sum_i Sigma_oo(i)*n(i)/2= 81.9130252869 *n/2= 81.9105607518 :EORB -0.705321376088 ------- FeSe.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.463425879 Ry :2S 001: 2S -59.388037749 Ry :2PP001: 2P* -51.090164250 Ry :2P 001: 2P -50.172749432 Ry :3S 001: 3S -6.059179647 Ry 2.ATOM Se 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 1420.695 0.000 0.000 -1420.695 :1S 002: 1S -918.024776588 Ry :2S 002: 2S -117.290599922 Ry :2PP002: 2P* -105.138162927 Ry :2P 002: 2P -102.068785875 Ry :3S 002: 3S -14.903939599 Ry :3PP002: 3P* -10.748643963 Ry :3P 002: 3P -10.317095682 Ry ------- FeSe.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.831443 0.000000 14883.074350 14888.905793 :RTO002: 2 54.265532 0.000000 39112.290546 39166.556078 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 6.6163478 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0442970 :NTO002: TOTAL CHARGE IN SPHERE 2 = 31.6461783 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 120.00000 119.99730 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 6.6197585 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0433171 :OTO002: TOTAL CHARGE IN SPHERE 2 = 31.6468036 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 120.00000 120.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0007196 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0005688 :DIS : CHARGE DISTANCE ( 0.0007196 for atom 1 spin 1) 0.0006442 :BIG check (qbig,qrms,qtot) 0.240D-03 0.459D-03 0.644D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 8.77573 DISTAN 0.0000766 :CHARG: CLM CHARGE TOTAL 3.20591 DISTAN 0.0001605 :REDuction and DMIX in Broyd: 1.0987 0.2000 :INFO : Dynamic rescale 0.409D+01 :INFO : Number of Memory Steps 8 Skipping 35 :INFO : Reduction 1.0004 Expected 0.0399 Next 0.0385 All 1.0019 :INFO : Bounds 0.621D-01 0.200D+00 0.260D+01 0.621D-01 :DIRM : MEMORY 8/8 RESCALE 4.094 RED 1.000 PRED 0.040 NEXT 0.038 :INFO : DMIXM and Projections 0.621D-01 0.385D-01 :DIRP : |BROYD|= 0.382D-04 |PRATT|= 0.112D-03 ANGLE= 69.5 DEGREES :DIRB : |BROYD|= 0.127D-03 |PRATT|= 0.602D-03 ANGLE= 77.0 DEGREES MSEC1 MIXING SCHEME WITH 0.062 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 6.6197695 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0433159 :CTO002: TOTAL CHARGE IN SPHERE 2 = 31.6467993 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 120.00000 120.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14812.658390 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 372.354 0.000 0.000 372.354 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 372.354 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 372.354000000 partial forces ------- FeSe.scf0 -------- --------- :ITE560:560. ITERATION --------- :NATO : 2 INDEPENDEND AND 4 TOTAL ATOMS IN UNITCELL SUBSTANCE: FeSe LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.12881 7.12881 10.43450 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 530.28024 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 80 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.31285E+00 :EFG001: EFG = 0.40195 *10**21 V / m**2 V20 TOT/SRF= 0.34810 -0.05192 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.20097 0.00000 0.00000 -0.20097 0.00000 0.00000 0.00000 -0.20097 0.00000 0.00000 -0.20097 0.00000 0.00000 0.00000 0.40195 0.00000 0.00000 0.40195 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 Se VCOUL-ZERO = 0.13098E+00 :EFG002: EFG = -4.11872 *10**21 V / m**2 V20 TOT/SRF= -3.56692 0.01036 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 2.05936 0.00000 0.00000 2.05936 0.00000 0.00000 0.00000 2.05936 0.00000 0.00000 2.05936 0.00000 0.00000 0.00000 -4.11872 0.00000 0.00000 -4.11872 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 1793.189 0.000 0.000 1793.189 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.5524902E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.5524902E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4436101E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4436101E-03 :DEN : DENSITY INTEGRALS = -6223.894002 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.66068 0.65300 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.42851 -0.66068 -0.76783 v5,v5c,v5x 0.17370 0.65300 -0.47931 :VZERY:v0,v0c,v0x -0.69299 0.00000 -0.69299 v5,v5c,v5x -0.69299 0.00000 -0.69299 :VZERX:v0,v0c,v0x 0.07558 0.75355 -0.67798 v5,v5c,v5x 0.07558 0.75355 -0.67798 ------- FeSe.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5725 E(BOTTOM)= -3.610 E(TOP)= -3.535 LOCAL ORBITAL :E2_0001: E( 2)= 0.2300 E(BOTTOM)= -0.020 E(TOP)= 0.480 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Se :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= 0.3000 APW+lo :E2_0002: E( 2)= -3.1250 E(BOTTOM)= -3.160 E(TOP)= -3.090 LOCAL ORBITAL :E0_0002: E( 0)= -1.0100 E(BOTTOM)= -1.550 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 551LOs: 54 RKM= 7.99 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5729689 -3.5729689 -3.5644986 -3.5644986 -3.5607784 :EIG00006: -3.5588982 -3.1214880 -3.1214290 -3.1209734 -3.1209522 :EIG00011: -3.1205752 -3.1205752 -3.1205275 -3.1205275 -3.1198671 :EIG00016: -3.1198238 -0.6605414 -0.5691069 -0.0393054 0.0773912 :EIG00021: 0.0941587 0.0941587 0.1492144 0.1590923 0.1590923 :EIG00026: 0.2826092 0.2857075 0.3270170 0.3432704 0.3432704 :EIG00031: 0.3760439 0.4275803 0.5273594 0.5273594 0.5881738 :EIG00036: 0.7354278 0.7977664 0.8919841 0.8919841 0.9149643 :EIG00041: 1.2868830 1.3448918 1.3579675 1.3701608 1.3755381 :EIG00046: 1.3787535 1.3787535 1.4301324 1.4680014 1.4680014 :EIG00051: 1.5873522 1.5873522 1.6773562 1.7094374 1.8903403 :EIG00056: 1.9665314 ******************************************************** :KPT : NUMBER OF K-POINTS: 819 ------- FeSe.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00022: 22 0.081543 0.146616 2.00000000 :BAN00023: 23 0.099818 0.156541 2.00000000 :BAN00024: 24 0.120628 0.178941 2.00000000 :BAN00025: 25 0.156105 0.238698 2.00000000 :BAN00026: 26 0.200257 0.286375 2.00000000 :BAN00027: 27 0.221403 0.299302 2.00000000 :BAN00028: 28 0.223582 0.327017 2.00000000 :BAN00029: 29 0.266922 0.357288 1.92471167 :BAN00030: 30 0.266959 0.357288 1.86231341 :BAN00031: 31 0.304339 0.453283 0.11747545 :BAN00032: 32 0.304603 0.454533 0.09549947 :BAN00033: 33 0.391088 0.527359 0.00000000 :BAN00034: 34 0.391088 0.527359 0.00000000 :BAN00035: 35 0.588174 0.851573 0.00000000 :BAN00036: 36 0.694745 0.862237 0.00000000 :BAN00037: 37 0.771165 0.970477 0.00000000 Energy to separate low and high energystates: -0.08931 :NLDA : NUMBER OF ELECTRONS = 60.000 :FLDA : F E R M I - ENERGY = 0.82780 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 60.000 :FER : F E R M I - ENERGY = 0.42267 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.045234 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3856 6.4403 6.1751 0.0345 2.1288 4.3115 0.0000 1.3608 1.2249 1.2405 2.3489 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0626 -0.6211 6.0477 -3.5359 0.0565 -0.6155 0.0065 -0.7517 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3230 0.0521 0.3926 0.1024 6.1186 0.2515 0.0281 0.1450 :VZZ001: EFG INSIDE SPHERE 1 = 0.588590 UP TO R = 2.38000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.646576 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.4030 2.187110.0434 0.0107 0.7444 1.4427 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: 1.2987 -0.5903 0.0148 -0.6843 9.9818 -3.1207 0.0002 -2.7257 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.1044 0.0791 2.1723 0.0995 0.0616 0.2116 0.0104 0.2501 :VZZ002: EFG INSIDE SPHERE 2 = -4.187935 UP TO R = 2.11000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 60.000000 :SUM : SUM OF EIGENVALUES = -103.162240735 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.1123680745 = 26.1734643792 sum_i Sigma_oo(i)*n(i)/2= 81.9130252869 *n/2= 81.9105607518 :EORB -0.705321376088 ------- FeSe.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.463433084 Ry :2S 001: 2S -59.388041369 Ry :2PP001: 2P* -51.090168320 Ry :2P 001: 2P -50.172753462 Ry :3S 001: 3S -6.059181131 Ry 2.ATOM Se 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 1420.785 0.000 0.000 -1420.785 :1S 002: 1S -918.024774005 Ry :2S 002: 2S -117.290597558 Ry :2PP002: 2P* -105.138160443 Ry :2P 002: 2P -102.068783407 Ry :3S 002: 3S -14.903940081 Ry :3PP002: 3P* -10.748644443 Ry :3P 002: 3P -10.317096215 Ry ------- FeSe.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.831444 0.000000 14883.074508 14888.905952 :RTO002: 2 54.265574 0.000000 39112.290445 39166.556018 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 6.6163380 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0443018 :NTO002: TOTAL CHARGE IN SPHERE 2 = 31.6461784 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 120.00000 119.99730 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 6.6197695 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0433159 :OTO002: TOTAL CHARGE IN SPHERE 2 = 31.6467993 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 120.00000 120.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0007234 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0005650 :DIS : CHARGE DISTANCE ( 0.0007234 for atom 1 spin 1) 0.0006442 :BIG check (qbig,qrms,qtot) 0.241D-03 0.459D-03 0.644D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 8.77572 DISTAN 0.0000759 :CHARG: CLM CHARGE TOTAL 3.20591 DISTAN 0.0001607 :REDuction and DMIX in Broyd: 1.0987 0.2000 :INFO : Dynamic rescale 0.413D+01 :INFO : Number of Memory Steps 8 Skipping 36 :INFO : Reduction 0.9960 Expected 0.0385 Next 0.0360 All 1.0006 :INFO : Bounds 0.621D-01 0.200D+00 0.278D+01 0.621D-01 :DIRM : MEMORY 8/8 RESCALE 4.129 RED 0.996 PRED 0.038 NEXT 0.036 :INFO : DMIXM and Projections 0.621D-01 0.360D-01 :DIRP : |BROYD|= 0.178D-04 |PRATT|= 0.112D-03 ANGLE= 66.4 DEGREES :DIRB : |BROYD|= 0.840D-04 |PRATT|= 0.602D-03 ANGLE= 97.6 DEGREES MSEC1 MIXING SCHEME WITH 0.062 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 6.6197705 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0433167 :CTO002: TOTAL CHARGE IN SPHERE 2 = 31.6467980 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 120.00000 120.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14812.658391 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 372.404 0.000 0.000 372.404 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 372.404 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 372.404000000 partial forces ------- FeSe.scf0 -------- --------- :ITE561:561. ITERATION --------- :NATO : 2 INDEPENDEND AND 4 TOTAL ATOMS IN UNITCELL SUBSTANCE: FeSe LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.12881 7.12881 10.43450 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 530.28024 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 80 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.31285E+00 :EFG001: EFG = 0.40208 *10**21 V / m**2 V20 TOT/SRF= 0.34821 -0.05192 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.20104 0.00000 0.00000 -0.20104 0.00000 0.00000 0.00000 -0.20104 0.00000 0.00000 -0.20104 0.00000 0.00000 0.00000 0.40208 0.00000 0.00000 0.40208 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 Se VCOUL-ZERO = 0.13098E+00 :EFG002: EFG = -4.11863 *10**21 V / m**2 V20 TOT/SRF= -3.56684 0.01036 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 2.05932 0.00000 0.00000 2.05932 0.00000 0.00000 0.00000 2.05932 0.00000 0.00000 2.05932 0.00000 0.00000 0.00000 -4.11863 0.00000 0.00000 -4.11863 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 1793.098 0.000 0.000 1793.098 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.5524797E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.5524797E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4436110E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4436110E-03 :DEN : DENSITY INTEGRALS = -6223.893820 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.66068 0.65300 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.42851 -0.66068 -0.76783 v5,v5c,v5x 0.17369 0.65300 -0.47931 :VZERY:v0,v0c,v0x -0.69299 0.00000 -0.69299 v5,v5c,v5x -0.69299 0.00000 -0.69299 :VZERX:v0,v0c,v0x 0.07558 0.75355 -0.67798 v5,v5c,v5x 0.07558 0.75355 -0.67798 ------- FeSe.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5725 E(BOTTOM)= -3.610 E(TOP)= -3.535 LOCAL ORBITAL :E2_0001: E( 2)= 0.2300 E(BOTTOM)= -0.020 E(TOP)= 0.480 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Se :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= 0.3000 APW+lo :E2_0002: E( 2)= -3.1250 E(BOTTOM)= -3.160 E(TOP)= -3.090 LOCAL ORBITAL :E0_0002: E( 0)= -1.0100 E(BOTTOM)= -1.550 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 551LOs: 54 RKM= 7.99 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5729696 -3.5729696 -3.5644993 -3.5644993 -3.5607798 :EIG00006: -3.5588995 -3.1214896 -3.1214306 -3.1209750 -3.1209538 :EIG00011: -3.1205769 -3.1205769 -3.1205292 -3.1205292 -3.1198688 :EIG00016: -3.1198255 -0.6605413 -0.5691068 -0.0393057 0.0773911 :EIG00021: 0.0941585 0.0941585 0.1492145 0.1590923 0.1590923 :EIG00026: 0.2826085 0.2857066 0.3270166 0.3432698 0.3432698 :EIG00031: 0.3760435 0.4275795 0.5273588 0.5273588 0.5881740 :EIG00036: 0.7354279 0.7977660 0.8919840 0.8919840 0.9149641 :EIG00041: 1.2868821 1.3448910 1.3579672 1.3701605 1.3755377 :EIG00046: 1.3787540 1.3787540 1.4301327 1.4680009 1.4680009 :EIG00051: 1.5873515 1.5873515 1.6773566 1.7094374 1.8903407 :EIG00056: 1.9665310 ******************************************************** :KPT : NUMBER OF K-POINTS: 819 ------- FeSe.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00022: 22 0.081543 0.146616 2.00000000 :BAN00023: 23 0.099818 0.156541 2.00000000 :BAN00024: 24 0.120628 0.178941 2.00000000 :BAN00025: 25 0.156106 0.238697 2.00000000 :BAN00026: 26 0.200257 0.286374 2.00000000 :BAN00027: 27 0.221403 0.299301 2.00000000 :BAN00028: 28 0.223581 0.327017 2.00000000 :BAN00029: 29 0.266921 0.357288 1.92471182 :BAN00030: 30 0.266959 0.357288 1.86231297 :BAN00031: 31 0.304338 0.453282 0.11747584 :BAN00032: 32 0.304602 0.454532 0.09549936 :BAN00033: 33 0.391087 0.527359 0.00000000 :BAN00034: 34 0.391087 0.527359 0.00000000 :BAN00035: 35 0.588174 0.851573 0.00000000 :BAN00036: 36 0.694744 0.862237 0.00000000 :BAN00037: 37 0.771164 0.970477 0.00000000 Energy to separate low and high energystates: -0.08931 :NLDA : NUMBER OF ELECTRONS = 60.000 :FLDA : F E R M I - ENERGY = 0.82780 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 60.000 :FER : F E R M I - ENERGY = 0.42267 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.045235 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3856 6.4403 6.1751 0.0345 2.1288 4.3115 0.0000 1.3608 1.2249 1.2405 2.3489 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0625 -0.6211 6.0477 -3.5359 0.0565 -0.6155 0.0065 -0.7517 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3230 0.0521 0.3926 0.1024 6.1186 0.2515 0.0281 0.1450 :VZZ001: EFG INSIDE SPHERE 1 = 0.588407 UP TO R = 2.38000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.646576 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.4030 2.187110.0434 0.0107 0.7444 1.4427 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: 1.2987 -0.5903 0.0148 -0.6843 9.9818 -3.1207 0.0002 -2.7257 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.1044 0.0791 2.1723 0.0995 0.0616 0.2116 0.0104 0.2501 :VZZ002: EFG INSIDE SPHERE 2 = -4.188010 UP TO R = 2.11000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 60.000000 :SUM : SUM OF EIGENVALUES = -103.162291370 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.1123680745 = 26.1734643792 sum_i Sigma_oo(i)*n(i)/2= 81.9130252869 *n/2= 81.9105607518 :EORB -0.705321376088 ------- FeSe.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.463434555 Ry :2S 001: 2S -59.388043298 Ry :2PP001: 2P* -51.090170221 Ry :2P 001: 2P -50.172755364 Ry :3S 001: 3S -6.059182189 Ry 2.ATOM Se 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 1420.735 0.000 0.000 -1420.735 :1S 002: 1S -918.024777227 Ry :2S 002: 2S -117.290600753 Ry :2PP002: 2P* -105.138163684 Ry :2P 002: 2P -102.068786641 Ry :3S 002: 3S -14.903941789 Ry :3PP002: 3P* -10.748646143 Ry :3P 002: 3P -10.317097883 Ry ------- FeSe.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.831437 0.000000 14883.074533 14888.905970 :RTO002: 2 54.265571 0.000000 39112.290484 39166.556055 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 6.6163355 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0443028 :NTO002: TOTAL CHARGE IN SPHERE 2 = 31.6461786 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 120.00000 119.99730 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 6.6197705 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0433167 :OTO002: TOTAL CHARGE IN SPHERE 2 = 31.6467980 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 120.00000 120.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0007272 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0005639 :DIS : CHARGE DISTANCE ( 0.0007272 for atom 1 spin 1) 0.0006455 :BIG check (qbig,qrms,qtot) 0.242D-03 0.460D-03 0.646D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 8.77572 DISTAN 0.0000756 :CHARG: CLM CHARGE TOTAL 3.20591 DISTAN 0.0001613 :REDuction and DMIX in Broyd: 1.0987 0.2000 :INFO : Dynamic rescale 0.419D+01 :INFO : Number of Memory Steps 8 Skipping 37 :INFO : Reduction 0.9999 Expected 0.0360 Next 0.0359 All 1.0034 :INFO : Bounds 0.619D-01 0.200D+00 0.279D+01 0.619D-01 :DIRM : MEMORY 8/8 RESCALE 4.186 RED 1.000 PRED 0.036 NEXT 0.036 :INFO : DMIXM and Projections 0.619D-01 0.359D-01 :DIRP : |BROYD|= 0.212D-05 |PRATT|= 0.113D-03 ANGLE= 116.9 DEGREES :DIRB : |BROYD|= 0.630D-05 |PRATT|= 0.602D-03 ANGLE= 90.1 DEGREES MSEC1 MIXING SCHEME WITH 0.062 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 6.6197701 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0433167 :CTO002: TOTAL CHARGE IN SPHERE 2 = 31.6467983 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 120.00000 120.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14812.658391 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 372.363 0.000 0.000 372.363 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 372.363 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 372.363000000 partial forces ------- FeSe.scf0 -------- --------- :ITE562:562. ITERATION --------- :NATO : 2 INDEPENDEND AND 4 TOTAL ATOMS IN UNITCELL SUBSTANCE: FeSe LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.12881 7.12881 10.43450 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 530.28024 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 80 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.31285E+00 :EFG001: EFG = 0.40205 *10**21 V / m**2 V20 TOT/SRF= 0.34819 -0.05192 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.20103 0.00000 0.00000 -0.20103 0.00000 0.00000 0.00000 -0.20103 0.00000 0.00000 -0.20103 0.00000 0.00000 0.00000 0.40205 0.00000 0.00000 0.40205 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 Se VCOUL-ZERO = 0.13098E+00 :EFG002: EFG = -4.11860 *10**21 V / m**2 V20 TOT/SRF= -3.56681 0.01036 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 2.05930 0.00000 0.00000 2.05930 0.00000 0.00000 0.00000 2.05930 0.00000 0.00000 2.05930 0.00000 0.00000 0.00000 -4.11860 0.00000 0.00000 -4.11860 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 1793.103 0.000 0.000 1793.103 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.5524799E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.5524799E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4436112E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4436112E-03 :DEN : DENSITY INTEGRALS = -6223.893842 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.66068 0.65300 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.42851 -0.66068 -0.76783 v5,v5c,v5x 0.17369 0.65300 -0.47931 :VZERY:v0,v0c,v0x -0.69299 0.00000 -0.69299 v5,v5c,v5x -0.69299 0.00000 -0.69299 :VZERX:v0,v0c,v0x 0.07558 0.75355 -0.67798 v5,v5c,v5x 0.07558 0.75355 -0.67798 ------- FeSe.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5725 E(BOTTOM)= -3.610 E(TOP)= -3.535 LOCAL ORBITAL :E2_0001: E( 2)= 0.2300 E(BOTTOM)= -0.020 E(TOP)= 0.480 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Se :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= 0.3000 APW+lo :E2_0002: E( 2)= -3.1250 E(BOTTOM)= -3.160 E(TOP)= -3.090 LOCAL ORBITAL :E0_0002: E( 0)= -1.0100 E(BOTTOM)= -1.550 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 551LOs: 54 RKM= 7.99 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5729696 -3.5729696 -3.5644993 -3.5644993 -3.5607796 :EIG00006: -3.5588994 -3.1214894 -3.1214303 -3.1209747 -3.1209535 :EIG00011: -3.1205766 -3.1205766 -3.1205289 -3.1205289 -3.1198685 :EIG00016: -3.1198252 -0.6605412 -0.5691067 -0.0393057 0.0773911 :EIG00021: 0.0941585 0.0941585 0.1492144 0.1590923 0.1590923 :EIG00026: 0.2826085 0.2857067 0.3270165 0.3432699 0.3432699 :EIG00031: 0.3760435 0.4275796 0.5273589 0.5273589 0.5881740 :EIG00036: 0.7354279 0.7977660 0.8919840 0.8919840 0.9149642 :EIG00041: 1.2868821 1.3448910 1.3579672 1.3701606 1.3755378 :EIG00046: 1.3787539 1.3787539 1.4301327 1.4680010 1.4680010 :EIG00051: 1.5873516 1.5873516 1.6773566 1.7094374 1.8903406 :EIG00056: 1.9665310 ******************************************************** :KPT : NUMBER OF K-POINTS: 819 ------- FeSe.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00022: 22 0.081543 0.146616 2.00000000 :BAN00023: 23 0.099818 0.156541 2.00000000 :BAN00024: 24 0.120628 0.178941 2.00000000 :BAN00025: 25 0.156106 0.238697 2.00000000 :BAN00026: 26 0.200257 0.286374 2.00000000 :BAN00027: 27 0.221403 0.299302 2.00000000 :BAN00028: 28 0.223581 0.327017 2.00000000 :BAN00029: 29 0.266921 0.357288 1.92471176 :BAN00030: 30 0.266959 0.357288 1.86231308 :BAN00031: 31 0.304338 0.453282 0.11747578 :BAN00032: 32 0.304602 0.454532 0.09549938 :BAN00033: 33 0.391087 0.527359 0.00000000 :BAN00034: 34 0.391087 0.527359 0.00000000 :BAN00035: 35 0.588174 0.851573 0.00000000 :BAN00036: 36 0.694744 0.862237 0.00000000 :BAN00037: 37 0.771164 0.970477 0.00000000 Energy to separate low and high energystates: -0.08931 :NLDA : NUMBER OF ELECTRONS = 60.000 :FLDA : F E R M I - ENERGY = 0.82780 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 60.000 :FER : F E R M I - ENERGY = 0.42267 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.045237 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3856 6.4403 6.1751 0.0345 2.1288 4.3115 0.0000 1.3608 1.2249 1.2405 2.3489 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0625 -0.6211 6.0477 -3.5359 0.0565 -0.6155 0.0065 -0.7517 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3230 0.0521 0.3926 0.1024 6.1186 0.2515 0.0281 0.1450 :VZZ001: EFG INSIDE SPHERE 1 = 0.588449 UP TO R = 2.38000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.646576 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.4030 2.187110.0434 0.0107 0.7444 1.4427 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: 1.2987 -0.5903 0.0148 -0.6843 9.9818 -3.1207 0.0002 -2.7257 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.1044 0.0791 2.1723 0.0995 0.0616 0.2116 0.0104 0.2501 :VZZ002: EFG INSIDE SPHERE 2 = -4.188001 UP TO R = 2.11000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 60.000004 :SUM : SUM OF EIGENVALUES = -103.162284039 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.1123680745 = 26.1734643792 sum_i Sigma_oo(i)*n(i)/2= 81.9130252869 *n/2= 81.9105607518 :EORB -0.705321376088 ------- FeSe.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.463434613 Ry :2S 001: 2S -59.388043171 Ry :2PP001: 2P* -51.090170114 Ry :2P 001: 2P -50.172755255 Ry :3S 001: 3S -6.059182138 Ry 2.ATOM Se 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 1420.737 0.000 0.000 -1420.737 :1S 002: 1S -918.024776737 Ry :2S 002: 2S -117.290600289 Ry :2PP002: 2P* -105.138163211 Ry :2P 002: 2P -102.068786170 Ry :3S 002: 3S -14.903941506 Ry :3PP002: 3P* -10.748645861 Ry :3P 002: 3P -10.317097605 Ry ------- FeSe.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.831438 0.000000 14883.074532 14888.905970 :RTO002: 2 54.265570 0.000000 39112.290478 39166.556048 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 6.6163361 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0443047 :NTO002: TOTAL CHARGE IN SPHERE 2 = 31.6461783 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 120.00000 119.99730 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 6.6197701 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0433167 :OTO002: TOTAL CHARGE IN SPHERE 2 = 31.6467983 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 120.00000 120.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0007283 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0005643 :DIS : CHARGE DISTANCE ( 0.0007283 for atom 1 spin 1) 0.0006463 :BIG check (qbig,qrms,qtot) 0.243D-03 0.461D-03 0.646D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 8.77572 DISTAN 0.0000758 :CHARG: CLM CHARGE TOTAL 3.20591 DISTAN 0.0001615 :REDuction and DMIX in Broyd: 1.0987 0.2000 :INFO : Dynamic rescale 0.425D+01 :INFO : Number of Memory Steps 8 Skipping 38 :INFO : Reduction 1.0023 Expected 0.0359 Next 0.0356 All 1.0011 :INFO : Bounds 0.618D-01 0.200D+00 0.281D+01 0.618D-01 :DIRM : MEMORY 8/8 RESCALE 4.255 RED 1.002 PRED 0.036 NEXT 0.036 :INFO : DMIXM and Projections 0.618D-01 0.356D-01 :DIRP : |BROYD|= 0.617D-05 |PRATT|= 0.115D-03 ANGLE= 86.3 DEGREES :DIRB : |BROYD|= 0.196D-04 |PRATT|= 0.602D-03 ANGLE= 97.6 DEGREES MSEC1 MIXING SCHEME WITH 0.062 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 6.6197726 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0433159 :CTO002: TOTAL CHARGE IN SPHERE 2 = 31.6467978 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 120.00000 120.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14812.658390 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 372.366 0.000 0.000 372.366 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 0.000 372.366 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 372.366000000 partial forces ------- FeSe.scf0 -------- --------- :ITE563:563. ITERATION --------- :NATO : 2 INDEPENDEND AND 4 TOTAL ATOMS IN UNITCELL SUBSTANCE: FeSe LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.12881 7.12881 10.43450 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 530.28024 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 80 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.31285E+00 :EFG001: EFG = 0.40217 *10**21 V / m**2 V20 TOT/SRF= 0.34829 -0.05192 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.20109 0.00000 0.00000 -0.20109 0.00000 0.00000 0.00000 -0.20109 0.00000 0.00000 -0.20109 0.00000 0.00000 0.00000 0.40217 0.00000 0.00000 0.40217 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 Se VCOUL-ZERO = 0.13098E+00 :EFG002: EFG = -4.11882 *10**21 V / m**2 V20 TOT/SRF= -3.56700 0.01036 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 2.05941 0.00000 0.00000 2.05941 0.00000 0.00000 0.00000 2.05941 0.00000 0.00000 2.05941 0.00000 0.00000 0.00000 -4.11882 0.00000 0.00000 -4.11882 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 1793.121 0.000 0.000 1793.121 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.5524777E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.5524777E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4436112E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4436112E-03 :DEN : DENSITY INTEGRALS = -6223.893740 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.66068 0.65300 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.42851 -0.66068 -0.76783 v5,v5c,v5x 0.17369 0.65300 -0.47931 :VZERY:v0,v0c,v0x -0.69299 0.00000 -0.69299 v5,v5c,v5x -0.69299 0.00000 -0.69299 :VZERX:v0,v0c,v0x 0.07558 0.75355 -0.67798 v5,v5c,v5x 0.07558 0.75355 -0.67798 ------- FeSe.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5725 E(BOTTOM)= -3.610 E(TOP)= -3.535 LOCAL ORBITAL :E2_0001: E( 2)= 0.2300 E(BOTTOM)= -0.020 E(TOP)= 0.480 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Se :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= 0.3000 APW+lo :E2_0002: E( 2)= -3.1250 E(BOTTOM)= -3.160 E(TOP)= -3.090 LOCAL ORBITAL :E0_0002: E( 0)= -1.0100 E(BOTTOM)= -1.550 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 551LOs: 54 RKM= 7.99 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5729709 -3.5729709 -3.5645007 -3.5645007 -3.5607815 :EIG00006: -3.5589012 -3.1214896 -3.1214306 -3.1209750 -3.1209538 :EIG00011: -3.1205768 -3.1205768 -3.1205291 -3.1205291 -3.1198687 :EIG00016: -3.1198254 -0.6605413 -0.5691068 -0.0393059 0.0773905 :EIG00021: 0.0941578 0.0941578 0.1492134 0.1590920 0.1590920 :EIG00026: 0.2826073 0.2857056 0.3270154 0.3432688 0.3432688 :EIG00031: 0.3760422 0.4275795 0.5273583 0.5273583 0.5881739 :EIG00036: 0.7354274 0.7977656 0.8919839 0.8919839 0.9149640 :EIG00041: 1.2868820 1.3448910 1.3579672 1.3701605 1.3755377 :EIG00046: 1.3787537 1.3787537 1.4301327 1.4680010 1.4680010 :EIG00051: 1.5873516 1.5873516 1.6773566 1.7094372 1.8903407 :EIG00056: 1.9665307 ******************************************************** :KPT : NUMBER OF K-POINTS: 819 ------- FeSe.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00022: 22 0.081543 0.146616 2.00000000 :BAN00023: 23 0.099817 0.156540 2.00000000 :BAN00024: 24 0.120627 0.178941 2.00000000 :BAN00025: 25 0.156105 0.238696 2.00000000 :BAN00026: 26 0.200256 0.286373 2.00000000 :BAN00027: 27 0.221402 0.299301 2.00000000 :BAN00028: 28 0.223580 0.327015 2.00000000 :BAN00029: 29 0.266920 0.357287 1.92471157 :BAN00030: 30 0.266958 0.357287 1.86231424 :BAN00031: 31 0.304337 0.453282 0.11747541 :BAN00032: 32 0.304601 0.454532 0.09549877 :BAN00033: 33 0.391086 0.527358 0.00000000 :BAN00034: 34 0.391086 0.527358 0.00000000 :BAN00035: 35 0.588174 0.851573 0.00000000 :BAN00036: 36 0.694744 0.862237 0.00000000 :BAN00037: 37 0.771164 0.970476 0.00000000 Energy to separate low and high energystates: -0.08931 :NLDA : NUMBER OF ELECTRONS = 60.000 :FLDA : F E R M I - ENERGY = 0.82779 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 60.000 :FER : F E R M I - ENERGY = 0.42267 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.045243 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3856 6.4403 6.1751 0.0345 2.1288 4.3115 0.0000 1.3608 1.2249 1.2405 2.3489 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0625 -0.6211 6.0477 -3.5359 0.0565 -0.6155 0.0065 -0.7517 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3230 0.0521 0.3926 0.1024 6.1186 0.2515 0.0281 0.1450 :VZZ001: EFG INSIDE SPHERE 1 = 0.588306 UP TO R = 2.38000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.646573 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.4030 2.187110.0434 0.0107 0.7444 1.4427 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: 1.2987 -0.5903 0.0148 -0.6843 9.9818 -3.1207 0.0002 -2.7257 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.1044 0.0791 2.1723 0.0995 0.0616 0.2116 0.0104 0.2501 :VZZ002: EFG INSIDE SPHERE 2 = -4.187959 UP TO R = 2.11000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 60.000000 :SUM : SUM OF EIGENVALUES = -103.162325400 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.1123680745 = 26.1734643792 sum_i Sigma_oo(i)*n(i)/2= 81.9130252869 *n/2= 81.9105607518 :EORB -0.705321376088 ------- FeSe.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.463436535 Ry :2S 001: 2S -59.388045305 Ry :2PP001: 2P* -51.090172232 Ry :2P 001: 2P -50.172757374 Ry :3S 001: 3S -6.059183723 Ry 2.ATOM Se 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 1420.749 0.000 0.000 -1420.749 :1S 002: 1S -918.024777270 Ry :2S 002: 2S -117.290600871 Ry :2PP002: 2P* -105.138163799 Ry :2P 002: 2P -102.068786757 Ry :3S 002: 3S -14.903941729 Ry :3PP002: 3P* -10.748646083 Ry :3P 002: 3P -10.317097819 Ry ------- FeSe.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.831440 0.000000 14883.074537 14888.905977 :RTO002: 2 54.265572 0.000000 39112.290494 39166.556067 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 6.6163278 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0443103 :NTO002: TOTAL CHARGE IN SPHERE 2 = 31.6461750 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 120.00000 119.99730 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 6.6197726 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0433159 :OTO002: TOTAL CHARGE IN SPHERE 2 = 31.6467978 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 120.00000 120.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0007341 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0005669 :DIS : CHARGE DISTANCE ( 0.0007341 for atom 1 spin 1) 0.0006505 :BIG check (qbig,qrms,qtot) 0.245D-03 0.464D-03 0.650D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 8.77572 DISTAN 0.0000759 :CHARG: CLM CHARGE TOTAL 3.20591 DISTAN 0.0001623 :REDuction and DMIX in Broyd: 1.0987 0.2000 :INFO : Dynamic rescale 0.433D+01 :INFO : Number of Memory Steps 8 Skipping 39 :INFO : Reduction 1.0030 Expected 0.0356 Next 0.0314 All 1.0051 :INFO : Bounds 0.615D-01 0.200D+00 0.319D+01 0.615D-01 :DIRM : MEMORY 8/8 RESCALE 4.329 RED 1.003 PRED 0.036 NEXT 0.031 :INFO : DMIXM and Projections 0.615D-01 0.314D-01 :DIRP : |BROYD|= 0.683D-04 |PRATT|= 0.116D-03 ANGLE= 76.6 DEGREES :DIRB : |BROYD|= 0.103D-03 |PRATT|= 0.603D-03 ANGLE= 87.3 DEGREES MSEC1 MIXING SCHEME WITH 0.061 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 6.6197805 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0433137 :CTO002: TOTAL CHARGE IN SPHERE 2 = 31.6467960 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 120.00000 120.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14812.658393 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 372.372 0.000 0.000 372.372 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 372.372 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 372.372000000 partial forces ------- FeSe.scf0 -------- --------- :ITE564:564. ITERATION --------- :NATO : 2 INDEPENDEND AND 4 TOTAL ATOMS IN UNITCELL SUBSTANCE: FeSe LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.12881 7.12881 10.43450 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 530.28024 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 80 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.31286E+00 :EFG001: EFG = 0.40215 *10**21 V / m**2 V20 TOT/SRF= 0.34827 -0.05191 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.20108 0.00000 0.00000 -0.20108 0.00000 0.00000 0.00000 -0.20108 0.00000 0.00000 -0.20108 0.00000 0.00000 0.00000 0.40215 0.00000 0.00000 0.40215 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 Se VCOUL-ZERO = 0.13098E+00 :EFG002: EFG = -4.11756 *10**21 V / m**2 V20 TOT/SRF= -3.56591 0.01036 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 2.05878 0.00000 0.00000 2.05878 0.00000 0.00000 0.00000 2.05878 0.00000 0.00000 2.05878 0.00000 0.00000 0.00000 -4.11756 0.00000 0.00000 -4.11756 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 1793.071 0.000 0.000 1793.071 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.5524818E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.5524818E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4436112E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4436112E-03 :DEN : DENSITY INTEGRALS = -6223.893840 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.66068 0.65300 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.42851 -0.66068 -0.76783 v5,v5c,v5x 0.17369 0.65300 -0.47931 :VZERY:v0,v0c,v0x -0.69299 0.00000 -0.69299 v5,v5c,v5x -0.69299 0.00000 -0.69299 :VZERX:v0,v0c,v0x 0.07558 0.75356 -0.67798 v5,v5c,v5x 0.07558 0.75356 -0.67798 ------- FeSe.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5725 E(BOTTOM)= -3.610 E(TOP)= -3.535 LOCAL ORBITAL :E2_0001: E( 2)= 0.2300 E(BOTTOM)= -0.020 E(TOP)= 0.480 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Se :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= 0.3000 APW+lo :E2_0002: E( 2)= -3.1250 E(BOTTOM)= -3.160 E(TOP)= -3.090 LOCAL ORBITAL :E0_0002: E( 0)= -1.0100 E(BOTTOM)= -1.550 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 551LOs: 54 RKM= 7.99 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5729680 -3.5729680 -3.5644977 -3.5644977 -3.5607786 :EIG00006: -3.5588983 -3.1214911 -3.1214320 -3.1209764 -3.1209552 :EIG00011: -3.1205784 -3.1205784 -3.1205307 -3.1205307 -3.1198703 :EIG00016: -3.1198270 -0.6605414 -0.5691071 -0.0393053 0.0773923 :EIG00021: 0.0941590 0.0941590 0.1492163 0.1590923 0.1590923 :EIG00026: 0.2826092 0.2857070 0.3270183 0.3432707 0.3432707 :EIG00031: 0.3760451 0.4275790 0.5273587 0.5273587 0.5881743 :EIG00036: 0.7354290 0.7977657 0.8919844 0.8919844 0.9149634 :EIG00041: 1.2868814 1.3448896 1.3579669 1.3701599 1.3755379 :EIG00046: 1.3787547 1.3787547 1.4301323 1.4680002 1.4680002 :EIG00051: 1.5873510 1.5873510 1.6773578 1.7094378 1.8903418 :EIG00056: 1.9665312 ******************************************************** :KPT : NUMBER OF K-POINTS: 819 ------- FeSe.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00022: 22 0.081544 0.146616 2.00000000 :BAN00023: 23 0.099819 0.156543 2.00000000 :BAN00024: 24 0.120628 0.178942 2.00000000 :BAN00025: 25 0.156106 0.238699 2.00000000 :BAN00026: 26 0.200258 0.286375 2.00000000 :BAN00027: 27 0.221405 0.299302 2.00000000 :BAN00028: 28 0.223583 0.327018 2.00000000 :BAN00029: 29 0.266923 0.357288 1.92471257 :BAN00030: 30 0.266960 0.357288 1.86231090 :BAN00031: 31 0.304339 0.453283 0.11747673 :BAN00032: 32 0.304603 0.454533 0.09549979 :BAN00033: 33 0.391088 0.527359 0.00000000 :BAN00034: 34 0.391088 0.527359 0.00000000 :BAN00035: 35 0.588174 0.851573 0.00000000 :BAN00036: 36 0.694745 0.862237 0.00000000 :BAN00037: 37 0.771164 0.970477 0.00000000 Energy to separate low and high energystates: -0.08931 :NLDA : NUMBER OF ELECTRONS = 60.000 :FLDA : F E R M I - ENERGY = 0.82780 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 60.000 :FER : F E R M I - ENERGY = 0.42267 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.045225 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3856 6.4403 6.1751 0.0345 2.1288 4.3115 0.0000 1.3608 1.2249 1.2405 2.3489 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0625 -0.6211 6.0477 -3.5359 0.0565 -0.6155 0.0065 -0.7517 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3230 0.0521 0.3926 0.1024 6.1186 0.2515 0.0281 0.1450 :VZZ001: EFG INSIDE SPHERE 1 = 0.588346 UP TO R = 2.38000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.646582 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.4030 2.187110.0434 0.0107 0.7444 1.4427 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: 1.2987 -0.5903 0.0148 -0.6843 9.9818 -3.1207 0.0002 -2.7257 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.1044 0.0791 2.1723 0.0995 0.0616 0.2116 0.0104 0.2501 :VZZ002: EFG INSIDE SPHERE 2 = -4.188074 UP TO R = 2.11000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 60.000000 :SUM : SUM OF EIGENVALUES = -103.162288367 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.1123680745 = 26.1734643792 sum_i Sigma_oo(i)*n(i)/2= 81.9130252869 *n/2= 81.9105607518 :EORB -0.705321376088 ------- FeSe.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.463431355 Ry :2S 001: 2S -59.388040407 Ry :2PP001: 2P* -51.090167287 Ry :2P 001: 2P -50.172752434 Ry :3S 001: 3S -6.059180722 Ry 2.ATOM Se 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 1420.738 0.000 0.000 -1420.738 :1S 002: 1S -918.024778266 Ry :2S 002: 2S -117.290601841 Ry :2PP002: 2P* -105.138164746 Ry :2P 002: 2P -102.068787707 Ry :3S 002: 3S -14.903943341 Ry :3PP002: 3P* -10.748647686 Ry :3P 002: 3P -10.317099431 Ry ------- FeSe.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.831426 0.000000 14883.074671 14888.906097 :RTO002: 2 54.265576 0.000000 39112.290410 39166.555986 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 6.6163437 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0442928 :NTO002: TOTAL CHARGE IN SPHERE 2 = 31.6461845 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 120.00000 119.99730 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 6.6197805 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0433137 :OTO002: TOTAL CHARGE IN SPHERE 2 = 31.6467960 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 120.00000 120.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0007218 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0005574 :DIS : CHARGE DISTANCE ( 0.0007218 for atom 1 spin 1) 0.0006396 :BIG check (qbig,qrms,qtot) 0.241D-03 0.456D-03 0.640D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 8.77569 DISTAN 0.0000745 :CHARG: CLM CHARGE TOTAL 3.20591 DISTAN 0.0001601 :REDuction and DMIX in Broyd: 1.0987 0.2000 :INFO : Dynamic rescale 0.465D+01 :INFO : Number of Memory Steps 8 Skipping 40 :INFO : Reduction 0.9838 Expected 0.0314 Next 0.5328 All 0.9859 :INFO : Bounds 0.623D-01 0.200D+00 0.188D+00 0.623D-01 :DIRM : MEMORY 8/8 RESCALE 4.652 RED 0.984 PRED 0.031 NEXT 0.533 :INFO : DMIXM and Projections 0.623D-01 0.533D+00 :DIRP : |BROYD|= 0.786D-03 |PRATT|= 0.124D-03 ANGLE= 67.9 DEGREES :DIRB : |BROYD|= 0.251D-02 |PRATT|= 0.605D-03 ANGLE= 77.6 DEGREES MSEC1 MIXING SCHEME WITH 0.062 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 6.6197097 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0434198 :CTO002: TOTAL CHARGE IN SPHERE 2 = 31.6467254 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 120.00000 120.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14812.658389 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 372.333 0.000 0.000 372.333 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 372.333 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 372.333000000 partial forces ------- FeSe.scf0 -------- --------- :ITE565:565. ITERATION --------- :NATO : 2 INDEPENDEND AND 4 TOTAL ATOMS IN UNITCELL SUBSTANCE: FeSe LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.12881 7.12881 10.43450 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 530.28024 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 80 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.31294E+00 :EFG001: EFG = 0.41125 *10**21 V / m**2 V20 TOT/SRF= 0.35615 -0.05167 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.20562 0.00000 0.00000 -0.20562 0.00000 0.00000 0.00000 -0.20562 0.00000 0.00000 -0.20562 0.00000 0.00000 0.00000 0.41125 0.00000 0.00000 0.41125 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 Se VCOUL-ZERO = 0.13094E+00 :EFG002: EFG = -4.12544 *10**21 V / m**2 V20 TOT/SRF= -3.57274 0.01019 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 2.06272 0.00000 0.00000 2.06272 0.00000 0.00000 0.00000 2.06272 0.00000 0.00000 2.06272 0.00000 0.00000 0.00000 -4.12544 0.00000 0.00000 -4.12544 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 1792.466 0.000 0.000 1792.466 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.5527510E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.5527510E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4435027E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4435027E-03 :DEN : DENSITY INTEGRALS = -6223.894888 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.66049 0.65290 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.42834 -0.66049 -0.76785 v5,v5c,v5x 0.17361 0.65290 -0.47929 :VZERY:v0,v0c,v0x -0.69299 0.00000 -0.69299 v5,v5c,v5x -0.69299 0.00000 -0.69299 :VZERX:v0,v0c,v0x 0.07558 0.75355 -0.67797 v5,v5c,v5x 0.07558 0.75355 -0.67797 ------- FeSe.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5725 E(BOTTOM)= -3.610 E(TOP)= -3.535 LOCAL ORBITAL :E2_0001: E( 2)= 0.2300 E(BOTTOM)= -0.020 E(TOP)= 0.480 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Se :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= 0.3000 APW+lo :E2_0002: E( 2)= -3.1250 E(BOTTOM)= -3.160 E(TOP)= -3.090 LOCAL ORBITAL :E0_0002: E( 0)= -1.0100 E(BOTTOM)= -1.550 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 551LOs: 54 RKM= 7.99 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5728467 -3.5728467 -3.5643763 -3.5643763 -3.5607046 :EIG00006: -3.5588244 -3.1215674 -3.1215083 -3.1210525 -3.1210313 :EIG00011: -3.1206463 -3.1206463 -3.1205986 -3.1205986 -3.1199357 :EIG00016: -3.1198924 -0.6605575 -0.5691339 -0.0392798 0.0774709 :EIG00021: 0.0942011 0.0942011 0.1493413 0.1591007 0.1591007 :EIG00026: 0.2826733 0.2857539 0.3271458 0.3433377 0.3433377 :EIG00031: 0.3761708 0.4275682 0.5273626 0.5273626 0.5881790 :EIG00036: 0.7354717 0.7977796 0.8920148 0.8920148 0.9149501 :EIG00041: 1.2868709 1.3448852 1.3579569 1.3701430 1.3755438 :EIG00046: 1.3788044 1.3788044 1.4301217 1.4679726 1.4679726 :EIG00051: 1.5873289 1.5873289 1.6773488 1.7094463 1.8903364 :EIG00056: 1.9665588 ******************************************************** :KPT : NUMBER OF K-POINTS: 819 ------- FeSe.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00022: 22 0.081577 0.146628 2.00000000 :BAN00023: 23 0.099869 0.156665 2.00000000 :BAN00024: 24 0.120675 0.178963 2.00000000 :BAN00025: 25 0.156112 0.238809 2.00000000 :BAN00026: 26 0.200341 0.286441 2.00000000 :BAN00027: 27 0.221501 0.299333 2.00000000 :BAN00028: 28 0.223666 0.327146 2.00000000 :BAN00029: 29 0.267025 0.357353 1.92477195 :BAN00030: 30 0.267050 0.357353 1.86218686 :BAN00031: 31 0.304428 0.453315 0.11752000 :BAN00032: 32 0.304692 0.454563 0.09552119 :BAN00033: 33 0.391173 0.527363 0.00000000 :BAN00034: 34 0.391173 0.527363 0.00000000 :BAN00035: 35 0.588179 0.851589 0.00000000 :BAN00036: 36 0.694754 0.862238 0.00000000 :BAN00037: 37 0.771177 0.970500 0.00000000 Energy to separate low and high energystates: -0.08928 :NLDA : NUMBER OF ELECTRONS = 60.000 :FLDA : F E R M I - ENERGY = 0.82788 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 60.000 :FER : F E R M I - ENERGY = 0.42276 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.044553 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3855 6.4403 6.1745 0.0345 2.1288 4.3115 0.0000 1.3608 1.2246 1.2404 2.3487 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0625 -0.6211 6.0477 -3.5358 0.0565 -0.6155 0.0065 -0.7517 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3230 0.0521 0.3926 0.1024 6.1180 0.2516 0.0281 0.1451 :VZZ001: EFG INSIDE SPHERE 1 = 0.576765 UP TO R = 2.38000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.647007 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.4030 2.187510.0434 0.0107 0.7445 1.4430 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: 1.2987 -0.5903 0.0148 -0.6844 9.9818 -3.1207 0.0002 -2.7256 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.1043 0.0791 2.1727 0.0996 0.0616 0.2117 0.0104 0.2502 :VZZ002: EFG INSIDE SPHERE 2 = -4.188467 UP TO R = 2.11000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 60.000000 :SUM : SUM OF EIGENVALUES = -103.161195623 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.1123680745 = 26.1734643792 sum_i Sigma_oo(i)*n(i)/2= 81.9130252869 *n/2= 81.9105607518 :EORB -0.705321376088 ------- FeSe.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.463267347 Ry :2S 001: 2S -59.387942724 Ry :2PP001: 2P* -51.090062183 Ry :2P 001: 2P -50.172647997 Ry :3S 001: 3S -6.059076180 Ry 2.ATOM Se 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 1420.566 0.000 0.000 -1420.566 :1S 002: 1S -918.024856036 Ry :2S 002: 2S -117.290673102 Ry :2PP002: 2P* -105.138236827 Ry :2P 002: 2P -102.068859678 Ry :3S 002: 3S -14.904015352 Ry :3PP002: 3P* -10.748719583 Ry :3P 002: 3P -10.317171330 Ry ------- FeSe.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.830550 0.000000 14883.073874 14888.904424 :RTO002: 2 54.266097 0.000000 39112.290260 39166.556357 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 6.6168394 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0436205 :NTO002: TOTAL CHARGE IN SPHERE 2 = 31.6466090 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 120.00000 119.99730 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 6.6197097 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0434198 :OTO002: TOTAL CHARGE IN SPHERE 2 = 31.6467254 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 120.00000 120.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0002456 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0001288 :DIS : CHARGE DISTANCE ( 0.0002456 for atom 1 spin 1) 0.0001872 :BIG check (qbig,qrms,qtot) 0.819D-04 0.139D-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 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 8.77573 DISTAN 0.0000441 :CHARG: CLM CHARGE TOTAL 3.20591 DISTAN 0.0000851 :REDuction and DMIX in Broyd: 1.0996 0.2000 :INFO : Dynamic rescale 0.464D+01 :INFO : Number of Memory Steps 8 Skipping 41 :INFO : Reduction 0.5628 Expected 0.5328 Next 0.9019 All 0.5342 :INFO : Bounds 0.117D+00 0.200D+00 0.111D+00 0.111D+00 :DIRM : MEMORY 8/8 RESCALE 4.636 RED 0.563 PRED 0.533 NEXT 0.902 :INFO : DMIXM and Projections 0.111D+00 0.902D+00 :DIRP : |BROYD|= 0.123D-03 |PRATT|= 0.131D-03 ANGLE= 80.6 DEGREES :DIRB : |BROYD|= 0.776D-03 |PRATT|= 0.574D-03 ANGLE= 58.5 DEGREES MSEC1 MIXING SCHEME WITH 0.111 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 6.6196879 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0434368 :CTO002: TOTAL CHARGE IN SPHERE 2 = 31.6467192 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 120.00000 120.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14812.658234 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 371.900 0.000 0.000 371.900 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 0.000 371.900 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 371.900000000 partial forces ------- FeSe.scf0 -------- --------- :ITE566:566. ITERATION --------- :NATO : 2 INDEPENDEND AND 4 TOTAL ATOMS IN UNITCELL SUBSTANCE: FeSe LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.12881 7.12881 10.43450 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 530.28024 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 80 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.31295E+00 :EFG001: EFG = 0.42220 *10**21 V / m**2 V20 TOT/SRF= 0.36564 -0.05163 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.21110 0.00000 0.00000 -0.21110 0.00000 0.00000 0.00000 -0.21110 0.00000 0.00000 -0.21110 0.00000 0.00000 0.00000 0.42220 0.00000 0.00000 0.42220 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 Se VCOUL-ZERO = 0.13093E+00 :EFG002: EFG = -4.12803 *10**21 V / m**2 V20 TOT/SRF= -3.57497 0.01018 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 2.06401 0.00000 0.00000 2.06401 0.00000 0.00000 0.00000 2.06401 0.00000 0.00000 2.06401 0.00000 0.00000 0.00000 -4.12803 0.00000 0.00000 -4.12803 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 1792.017 0.000 0.000 1792.017 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.5527755E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.5527755E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4435101E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4435101E-03 :DEN : DENSITY INTEGRALS = -6223.895166 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.66045 0.65289 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.42830 -0.66045 -0.76785 v5,v5c,v5x 0.17360 0.65289 -0.47929 :VZERY:v0,v0c,v0x -0.69298 0.00000 -0.69298 v5,v5c,v5x -0.69298 0.00000 -0.69298 :VZERX:v0,v0c,v0x 0.07558 0.75355 -0.67797 v5,v5c,v5x 0.07558 0.75355 -0.67797 ------- FeSe.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5725 E(BOTTOM)= -3.610 E(TOP)= -3.535 LOCAL ORBITAL :E2_0001: E( 2)= 0.2300 E(BOTTOM)= -0.020 E(TOP)= 0.480 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Se :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= 0.3000 APW+lo :E2_0002: E( 2)= -3.1250 E(BOTTOM)= -3.160 E(TOP)= -3.090 LOCAL ORBITAL :E0_0002: E( 0)= -1.0100 E(BOTTOM)= -1.550 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 551LOs: 54 RKM= 7.99 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5728116 -3.5728116 -3.5643411 -3.5643411 -3.5607092 :EIG00006: -3.5588290 -3.1215765 -3.1215174 -3.1210615 -3.1210403 :EIG00011: -3.1206546 -3.1206546 -3.1206069 -3.1206069 -3.1199438 :EIG00016: -3.1199005 -0.6605593 -0.5691371 -0.0392772 0.0774917 :EIG00021: 0.0942074 0.0942074 0.1493756 0.1591028 0.1591028 :EIG00026: 0.2826761 0.2857549 0.3271842 0.3433472 0.3433472 :EIG00031: 0.3762094 0.4275678 0.5273633 0.5273633 0.5881805 :EIG00036: 0.7354845 0.7977790 0.8920213 0.8920213 0.9149458 :EIG00041: 1.2868682 1.3448851 1.3579541 1.3701431 1.3755452 :EIG00046: 1.3788134 1.3788134 1.4301207 1.4679691 1.4679691 :EIG00051: 1.5873259 1.5873259 1.6773484 1.7094468 1.8903358 :EIG00056: 1.9665668 ******************************************************** :KPT : NUMBER OF K-POINTS: 819 ------- FeSe.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00022: 22 0.081583 0.146635 2.00000000 :BAN00023: 23 0.099879 0.156698 2.00000000 :BAN00024: 24 0.120685 0.178967 2.00000000 :BAN00025: 25 0.156114 0.238836 2.00000000 :BAN00026: 26 0.200356 0.286445 2.00000000 :BAN00027: 27 0.221523 0.299333 2.00000000 :BAN00028: 28 0.223678 0.327184 2.00000000 :BAN00029: 29 0.267045 0.357363 1.92480098 :BAN00030: 30 0.267063 0.357363 1.86216446 :BAN00031: 31 0.304440 0.453323 0.11752212 :BAN00032: 32 0.304704 0.454570 0.09551244 :BAN00033: 33 0.391190 0.527363 0.00000000 :BAN00034: 34 0.391190 0.527363 0.00000000 :BAN00035: 35 0.588180 0.851591 0.00000000 :BAN00036: 36 0.694756 0.862240 0.00000000 :BAN00037: 37 0.771183 0.970506 0.00000000 Energy to separate low and high energystates: -0.08928 :NLDA : NUMBER OF ELECTRONS = 60.000 :FLDA : F E R M I - ENERGY = 0.82789 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 60.000 :FER : F E R M I - ENERGY = 0.42235 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.046978 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3854 6.4400 6.1773 0.0345 2.1286 4.3114 0.0000 1.3605 1.2264 1.2405 2.3499 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0625 -0.6211 6.0476 -3.5358 0.0565 -0.6155 0.0065 -0.7517 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3229 0.0525 0.3923 0.1021 6.1208 0.2514 0.0281 0.1448 :VZZ001: EFG INSIDE SPHERE 1 = 0.616985 UP TO R = 2.38000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.645586 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.4030 2.186110.0434 0.0107 0.7441 1.4420 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: 1.2987 -0.5903 0.0148 -0.6844 9.9818 -3.1208 0.0002 -2.7257 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.1043 0.0793 2.1713 0.0994 0.0615 0.2114 0.0104 0.2500 :VZZ002: EFG INSIDE SPHERE 2 = -4.188418 UP TO R = 2.11000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 60.000000 :SUM : SUM OF EIGENVALUES = -103.163751311 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.1192500786 = 26.1734413719 sum_i Sigma_oo(i)*n(i)/2= 81.9130729575 *n/2= 81.8885726627 :EORB -0.701077550292 ------- FeSe.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.463265673 Ry :2S 001: 2S -59.387931475 Ry :2PP001: 2P* -51.090052220 Ry :2P 001: 2P -50.172637921 Ry :3S 001: 3S -6.059054100 Ry 2.ATOM Se 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 1420.298 0.000 0.000 -1420.298 :1S 002: 1S -918.024866772 Ry :2S 002: 2S -117.290680525 Ry :2PP002: 2P* -105.138244602 Ry :2P 002: 2P -102.068867404 Ry :3S 002: 3S -14.904024156 Ry :3PP002: 3P* -10.748728385 Ry :3P 002: 3P -10.317180167 Ry ------- FeSe.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.829055 0.000000 14883.074224 14888.903279 :RTO002: 2 54.265127 0.000000 39112.290170 39166.555298 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 6.6148299 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0460456 :NTO002: TOTAL CHARGE IN SPHERE 2 = 31.6451886 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 120.00000 119.99730 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 6.6196879 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0434368 :OTO002: TOTAL CHARGE IN SPHERE 2 = 31.6467192 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 120.00000 120.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0019846 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0014018 :DIS : CHARGE DISTANCE ( 0.0019846 for atom 1 spin 1) 0.0016932 :BIG check (qbig,qrms,qtot) 0.662D-03 0.121D-02 0.169D-02 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 8.77571 DISTAN 0.0001771 :CHARG: CLM CHARGE TOTAL 3.20591 DISTAN 0.0003809 :REDuction and DMIX in Broyd: 1.0966 0.2000 :INFO : Dynamic rescale 0.465D+01 :INFO : Number of Memory Steps 8 Skipping 42 :INFO : Reduction 4.2514 Expected 0.9019 Next 0.1951 All 4.4546 :INFO : Bounds 0.554D-01 0.200D+00 0.512D+00 0.554D-01 :DIRM : MEMORY 8/8 RESCALE 4.652 RED 4.251 PRED 0.902 NEXT 0.195 :INFO : DMIXM and Projections 0.554D-01 0.195D+00 :DIRP : |BROYD|= 0.373D-03 |PRATT|= 0.263D-03 ANGLE= 114.3 DEGREES :DIRB : |BROYD|= 0.152D-02 |PRATT|= 0.128D-02 ANGLE= 102.4 DEGREES MSEC1 MIXING SCHEME WITH 0.055 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 6.6197356 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0433791 :CTO002: TOTAL CHARGE IN SPHERE 2 = 31.6467531 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 120.00000 120.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14812.656870 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 371.719 0.000 0.000 371.719 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 371.719 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 371.719000000 partial forces ------- FeSe.scf0 -------- --------- :ITE567:567. ITERATION --------- :NATO : 2 INDEPENDEND AND 4 TOTAL ATOMS IN UNITCELL SUBSTANCE: FeSe LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.12881 7.12881 10.43450 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 530.28024 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 80 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.31291E+00 :EFG001: EFG = 0.41047 *10**21 V / m**2 V20 TOT/SRF= 0.35548 -0.05177 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.20524 0.00000 0.00000 -0.20524 0.00000 0.00000 0.00000 -0.20524 0.00000 0.00000 -0.20524 0.00000 0.00000 0.00000 0.41047 0.00000 0.00000 0.41047 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 Se VCOUL-ZERO = 0.13096E+00 :EFG002: EFG = -4.12502 *10**21 V / m**2 V20 TOT/SRF= -3.57237 0.01025 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 2.06251 0.00000 0.00000 2.06251 0.00000 0.00000 0.00000 2.06251 0.00000 0.00000 2.06251 0.00000 0.00000 0.00000 -4.12502 0.00000 0.00000 -4.12502 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 1792.931 0.000 0.000 1792.931 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.5526049E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.5526049E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4435471E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4435471E-03 :DEN : DENSITY INTEGRALS = -6223.894301 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.66056 0.65295 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.42841 -0.66056 -0.76784 v5,v5c,v5x 0.17365 0.65295 -0.47930 :VZERY:v0,v0c,v0x -0.69299 0.00000 -0.69299 v5,v5c,v5x -0.69299 0.00000 -0.69299 :VZERX:v0,v0c,v0x 0.07558 0.75355 -0.67797 v5,v5c,v5x 0.07558 0.75355 -0.67797 ------- FeSe.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5725 E(BOTTOM)= -3.610 E(TOP)= -3.535 LOCAL ORBITAL :E2_0001: E( 2)= 0.2300 E(BOTTOM)= -0.020 E(TOP)= 0.480 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Se :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= 0.3000 APW+lo :E2_0002: E( 2)= -3.1250 E(BOTTOM)= -3.160 E(TOP)= -3.090 LOCAL ORBITAL :E0_0002: E( 0)= -1.0100 E(BOTTOM)= -1.550 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 551LOs: 54 RKM= 7.99 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5728974 -3.5728974 -3.5644271 -3.5644271 -3.5607464 :EIG00006: -3.5588662 -3.1215359 -3.1214768 -3.1210211 -3.1209999 :EIG00011: -3.1206175 -3.1206175 -3.1205698 -3.1205698 -3.1199077 :EIG00016: -3.1198644 -0.6605517 -0.5691238 -0.0392909 0.0774388 :EIG00021: 0.0941802 0.0941802 0.1492898 0.1590953 0.1590953 :EIG00026: 0.2826399 0.2857290 0.3270937 0.3433054 0.3433054 :EIG00031: 0.3761196 0.4275738 0.5273582 0.5273582 0.5881762 :EIG00036: 0.7354530 0.7977716 0.8920026 0.8920026 0.9149537 :EIG00041: 1.2868757 1.3448885 1.3579609 1.3701502 1.3755416 :EIG00046: 1.3787830 1.3787830 1.4301253 1.4679842 1.4679842 :EIG00051: 1.5873385 1.5873385 1.6773513 1.7094408 1.8903375 :EIG00056: 1.9665477 ******************************************************** :KPT : NUMBER OF K-POINTS: 819 ------- FeSe.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00022: 22 0.081560 0.146623 2.00000000 :BAN00023: 23 0.099845 0.156615 2.00000000 :BAN00024: 24 0.120653 0.178952 2.00000000 :BAN00025: 25 0.156107 0.238762 2.00000000 :BAN00026: 26 0.200303 0.286407 2.00000000 :BAN00027: 27 0.221460 0.299316 2.00000000 :BAN00028: 28 0.223627 0.327094 2.00000000 :BAN00029: 29 0.266979 0.357322 1.92475370 :BAN00030: 30 0.267008 0.357322 1.86224472 :BAN00031: 31 0.304385 0.453300 0.11750149 :BAN00032: 32 0.304649 0.454549 0.09550820 :BAN00033: 33 0.391135 0.527358 0.00000000 :BAN00034: 34 0.391135 0.527358 0.00000000 :BAN00035: 35 0.588176 0.851581 0.00000000 :BAN00036: 36 0.694749 0.862238 0.00000000 :BAN00037: 37 0.771173 0.970490 0.00000000 Energy to separate low and high energystates: -0.08929 :NLDA : NUMBER OF ELECTRONS = 60.000 :FLDA : F E R M I - ENERGY = 0.82784 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 60.000 :FER : F E R M I - ENERGY = 0.42229 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.047403 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3855 6.4400 6.1777 0.0345 2.1286 4.3114 0.0000 1.3605 1.2267 1.2406 2.3500 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0625 -0.6211 6.0477 -3.5359 0.0565 -0.6155 0.0065 -0.7517 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3229 0.0524 0.3923 0.1021 6.1212 0.2514 0.0281 0.1448 :VZZ001: EFG INSIDE SPHERE 1 = 0.630033 UP TO R = 2.38000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.645329 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.4030 2.185910.0434 0.0107 0.7440 1.4419 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: 1.2987 -0.5903 0.0148 -0.6843 9.9818 -3.1207 0.0002 -2.7257 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.1043 0.0793 2.1711 0.0994 0.0615 0.2113 0.0104 0.2500 :VZZ002: EFG INSIDE SPHERE 2 = -4.186965 UP TO R = 2.11000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 60.000000 :SUM : SUM OF EIGENVALUES = -103.164650595 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.1192500786 = 26.1734413719 sum_i Sigma_oo(i)*n(i)/2= 81.9130729575 *n/2= 81.8885726627 :EORB -0.701077550292 ------- FeSe.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.463335839 Ry :2S 001: 2S -59.387988022 Ry :2PP001: 2P* -51.090110059 Ry :2P 001: 2P -50.172695640 Ry :3S 001: 3S -6.059123673 Ry 2.ATOM Se 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 1420.751 0.000 0.000 -1420.751 :1S 002: 1S -918.024822333 Ry :2S 002: 2S -117.290642629 Ry :2PP002: 2P* -105.138205950 Ry :2P 002: 2P -102.068828857 Ry :3S 002: 3S -14.903985031 Ry :3PP002: 3P* -10.748689320 Ry :3P 002: 3P -10.317141080 Ry ------- FeSe.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.829570 0.000000 14883.074062 14888.903632 :RTO002: 2 54.264886 0.000000 39112.290346 39166.555232 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 6.6144934 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0464707 :NTO002: TOTAL CHARGE IN SPHERE 2 = 31.6449317 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 120.00000 119.99730 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 6.6197356 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0433791 :OTO002: TOTAL CHARGE IN SPHERE 2 = 31.6467531 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 120.00000 120.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0023320 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0016550 :DIS : CHARGE DISTANCE ( 0.0023320 for atom 1 spin 1) 0.0019935 :BIG check (qbig,qrms,qtot) 0.777D-03 0.143D-02 0.199D-02 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 8.77573 DISTAN 0.0002109 :CHARG: CLM CHARGE TOTAL 3.20591 DISTAN 0.0004466 :REDuction and DMIX in Broyd: 1.0960 0.2000 :INFO : Dynamic rescale 0.466D+01 :INFO : Number of Memory Steps 8 Skipping 43 :INFO : Reduction 1.1818 Expected 0.1951 Next 0.1032 All 1.1733 :INFO : Bounds 0.473D-01 0.200D+00 0.969D+00 0.473D-01 :DIRM : MEMORY 8/8 RESCALE 4.655 RED 1.182 PRED 0.195 NEXT 0.103 :INFO : DMIXM and Projections 0.473D-01 0.103D+00 :DIRP : |BROYD|= 0.497D-03 |PRATT|= 0.267D-03 ANGLE= 70.0 DEGREES :DIRB : |BROYD|= 0.262D-02 |PRATT|= 0.128D-02 ANGLE= 68.4 DEGREES MSEC1 MIXING SCHEME WITH 0.047 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 6.6196590 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0434272 :CTO002: TOTAL CHARGE IN SPHERE 2 = 31.6467433 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 120.00000 120.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14812.656965 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 372.180 0.000 0.000 372.180 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 372.180 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 372.180000000 partial forces ------- FeSe.scf0 -------- --------- :ITE568:568. ITERATION --------- :NATO : 2 INDEPENDEND AND 4 TOTAL ATOMS IN UNITCELL SUBSTANCE: FeSe LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.12881 7.12881 10.43450 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 530.28024 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 80 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.31294E+00 :EFG001: EFG = 0.44149 *10**21 V / m**2 V20 TOT/SRF= 0.38234 -0.05166 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.22074 0.00000 0.00000 -0.22074 0.00000 0.00000 0.00000 -0.22074 0.00000 0.00000 -0.22074 0.00000 0.00000 0.00000 0.44149 0.00000 0.00000 0.44149 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 Se VCOUL-ZERO = 0.13094E+00 :EFG002: EFG = -4.12411 *10**21 V / m**2 V20 TOT/SRF= -3.57159 0.01026 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 2.06206 0.00000 0.00000 2.06206 0.00000 0.00000 0.00000 2.06206 0.00000 0.00000 2.06206 0.00000 0.00000 0.00000 -4.12411 0.00000 0.00000 -4.12411 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 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 0.5528196E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.5528196E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4436017E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4436017E-03 :DEN : DENSITY INTEGRALS = -6223.895740 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.66046 0.65289 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.42830 -0.66046 -0.76784 v5,v5c,v5x 0.17359 0.65289 -0.47930 :VZERY:v0,v0c,v0x -0.69298 0.00000 -0.69298 v5,v5c,v5x -0.69298 0.00000 -0.69298 :VZERX:v0,v0c,v0x 0.07558 0.75356 -0.67798 v5,v5c,v5x 0.07558 0.75356 -0.67798 ------- FeSe.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5725 E(BOTTOM)= -3.610 E(TOP)= -3.535 LOCAL ORBITAL :E2_0001: E( 2)= 0.2300 E(BOTTOM)= -0.020 E(TOP)= 0.480 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Se :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= 0.3000 APW+lo :E2_0002: E( 2)= -3.1250 E(BOTTOM)= -3.160 E(TOP)= -3.090 LOCAL ORBITAL :E0_0002: E( 0)= -1.0100 E(BOTTOM)= -1.550 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 551LOs: 54 RKM= 7.99 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5727701 -3.5727701 -3.5642993 -3.5642993 -3.5607297 :EIG00006: -3.5588495 -3.1215618 -3.1215027 -3.1210467 -3.1210255 :EIG00011: -3.1206446 -3.1206446 -3.1205970 -3.1205970 -3.1199356 :EIG00016: -3.1198923 -0.6605537 -0.5691298 -0.0392826 0.0775094 :EIG00021: 0.0942141 0.0942141 0.1494097 0.1591104 0.1591104 :EIG00026: 0.2826712 0.2857494 0.3272286 0.3433534 0.3433534 :EIG00031: 0.3762552 0.4275696 0.5273724 0.5273724 0.5881843 :EIG00036: 0.7355023 0.7977772 0.8920224 0.8920224 0.9149473 :EIG00041: 1.2868647 1.3448843 1.3579511 1.3701529 1.3755453 :EIG00046: 1.3788147 1.3788147 1.4301261 1.4679736 1.4679736 :EIG00051: 1.5873279 1.5873279 1.6773551 1.7094493 1.8903389 :EIG00056: 1.9665750 ******************************************************** :KPT : NUMBER OF K-POINTS: 819 ------- FeSe.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00022: 22 0.081589 0.146650 2.00000000 :BAN00023: 23 0.099889 0.156731 2.00000000 :BAN00024: 24 0.120697 0.178975 2.00000000 :BAN00025: 25 0.156122 0.238862 2.00000000 :BAN00026: 26 0.200365 0.286439 2.00000000 :BAN00027: 27 0.221542 0.299328 2.00000000 :BAN00028: 28 0.223682 0.327229 2.00000000 :BAN00029: 29 0.267060 0.357369 1.92484204 :BAN00030: 30 0.267067 0.357369 1.86215427 :BAN00031: 31 0.304447 0.453333 0.11751218 :BAN00032: 32 0.304711 0.454580 0.09549150 :BAN00033: 33 0.391207 0.527372 0.00000000 :BAN00034: 34 0.391207 0.527372 0.00000000 :BAN00035: 35 0.588184 0.851595 0.00000000 :BAN00036: 36 0.694762 0.862245 0.00000000 :BAN00037: 37 0.771188 0.970513 0.00000000 Energy to separate low and high energystates: -0.08928 :NLDA : NUMBER OF ELECTRONS = 60.000 :FLDA : F E R M I - ENERGY = 0.82791 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 60.000 :FER : F E R M I - ENERGY = 0.42237 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.046918 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3854 6.4400 6.1772 0.0345 2.1286 4.3114 0.0000 1.3606 1.2262 1.2403 2.3501 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0625 -0.6211 6.0476 -3.5358 0.0565 -0.6155 0.0065 -0.7517 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3229 0.0525 0.3923 0.1021 6.1207 0.2515 0.0281 0.1448 :VZZ001: EFG INSIDE SPHERE 1 = 0.599231 UP TO R = 2.38000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.645596 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.4030 2.186110.0434 0.0107 0.7441 1.4420 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: 1.2987 -0.5903 0.0148 -0.6844 9.9818 -3.1207 0.0002 -2.7257 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.1043 0.0793 2.1714 0.0994 0.0615 0.2114 0.0104 0.2500 :VZZ002: EFG INSIDE SPHERE 2 = -4.191455 UP TO R = 2.11000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 60.000000 :SUM : SUM OF EIGENVALUES = -103.162995205 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.1192500786 = 26.1734413719 sum_i Sigma_oo(i)*n(i)/2= 81.9130729575 *n/2= 81.8885726627 :EORB -0.701077550292 ------- FeSe.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.463361757 Ry :2S 001: 2S -59.387941432 Ry :2PP001: 2P* -51.090072619 Ry :2P 001: 2P -50.172657394 Ry :3S 001: 3S -6.059031394 Ry 2.ATOM Se 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 1419.218 0.000 0.000 -1419.218 :1S 002: 1S -918.024862192 Ry :2S 002: 2S -117.290667202 Ry :2PP002: 2P* -105.138232175 Ry :2P 002: 2P -102.068854847 Ry :3S 002: 3S -14.904012945 Ry :3PP002: 3P* -10.748717201 Ry :3P 002: 3P -10.317169048 Ry ------- FeSe.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.829126 0.000000 14883.076174 14888.905300 :RTO002: 2 54.264927 0.000000 39112.289986 39166.554913 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 6.6149293 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0459856 :NTO002: TOTAL CHARGE IN SPHERE 2 = 31.6451988 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 120.00000 119.99730 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 6.6196590 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0434272 :OTO002: TOTAL CHARGE IN SPHERE 2 = 31.6467433 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 120.00000 120.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0018855 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0014198 :DIS : CHARGE DISTANCE ( 0.0018855 for atom 1 spin 1) 0.0016526 :BIG check (qbig,qrms,qtot) 0.629D-03 0.118D-02 0.165D-02 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 8.77559 DISTAN 0.0001784 :CHARG: CLM CHARGE TOTAL 3.20591 DISTAN 0.0003561 :REDuction and DMIX in Broyd: 1.0967 0.2000 :INFO : Dynamic rescale 0.464D+01 :INFO : Number of Memory Steps 8 Skipping 44 :INFO : Reduction 0.8219 Expected 0.1032 Next 0.1272 All 0.7995 :INFO : Bounds 0.591D-01 0.200D+00 0.786D+00 0.591D-01 :DIRM : MEMORY 8/8 RESCALE 4.642 RED 0.822 PRED 0.103 NEXT 0.127 :INFO : DMIXM and Projections 0.591D-01 0.127D+00 :DIRP : |BROYD|= 0.109D-03 |PRATT|= 0.282D-03 ANGLE= 77.4 DEGREES :DIRB : |BROYD|= 0.331D-03 |PRATT|= 0.128D-02 ANGLE= 70.4 DEGREES MSEC1 MIXING SCHEME WITH 0.059 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 6.6196569 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0434304 :CTO002: TOTAL CHARGE IN SPHERE 2 = 31.6467411 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 120.00000 120.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14812.656859 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 371.130 0.000 0.000 371.130 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 0.000 371.130 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 371.130000000 partial forces ------- FeSe.scf0 -------- --------- :ITE569:569. ITERATION --------- :NATO : 2 INDEPENDEND AND 4 TOTAL ATOMS IN UNITCELL SUBSTANCE: FeSe LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.12881 7.12881 10.43450 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 530.28024 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 80 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.31294E+00 :EFG001: EFG = 0.44505 *10**21 V / m**2 V20 TOT/SRF= 0.38543 -0.05166 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.22253 0.00000 0.00000 -0.22253 0.00000 0.00000 0.00000 -0.22253 0.00000 0.00000 -0.22253 0.00000 0.00000 0.00000 0.44505 0.00000 0.00000 0.44505 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 Se VCOUL-ZERO = 0.13094E+00 :EFG002: EFG = -4.12371 *10**21 V / m**2 V20 TOT/SRF= -3.57124 0.01028 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 2.06186 0.00000 0.00000 2.06186 0.00000 0.00000 0.00000 2.06186 0.00000 0.00000 2.06186 0.00000 0.00000 0.00000 -4.12371 0.00000 0.00000 -4.12371 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 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 0.5528265E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.5528265E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4436237E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4436237E-03 :DEN : DENSITY INTEGRALS = -6223.895565 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.66046 0.65289 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.42830 -0.66046 -0.76784 v5,v5c,v5x 0.17359 0.65289 -0.47930 :VZERY:v0,v0c,v0x -0.69298 0.00000 -0.69298 v5,v5c,v5x -0.69298 0.00000 -0.69298 :VZERX:v0,v0c,v0x 0.07558 0.75356 -0.67799 v5,v5c,v5x 0.07558 0.75356 -0.67799 ------- FeSe.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5725 E(BOTTOM)= -3.610 E(TOP)= -3.535 LOCAL ORBITAL :E2_0001: E( 2)= 0.2300 E(BOTTOM)= -0.020 E(TOP)= 0.480 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Se :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= 0.3000 APW+lo :E2_0002: E( 2)= -3.1250 E(BOTTOM)= -3.160 E(TOP)= -3.090 LOCAL ORBITAL :E0_0002: E( 0)= -1.0100 E(BOTTOM)= -1.550 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 551LOs: 54 RKM= 7.99 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5727612 -3.5727612 -3.5642903 -3.5642903 -3.5607324 :EIG00006: -3.5588522 -3.1215635 -3.1215044 -3.1210484 -3.1210272 :EIG00011: -3.1206472 -3.1206472 -3.1205995 -3.1205995 -3.1199384 :EIG00016: -3.1198952 -0.6605540 -0.5691301 -0.0392840 0.0775132 :EIG00021: 0.0942156 0.0942156 0.1494176 0.1591114 0.1591114 :EIG00026: 0.2826713 0.2857489 0.3272382 0.3433553 0.3433553 :EIG00031: 0.3762651 0.4275689 0.5273735 0.5273735 0.5881847 :EIG00036: 0.7355060 0.7977767 0.8920224 0.8920224 0.9149474 :EIG00041: 1.2868631 1.3448831 1.3579493 1.3701540 1.3755453 :EIG00046: 1.3788155 1.3788155 1.4301267 1.4679735 1.4679735 :EIG00051: 1.5873272 1.5873272 1.6773574 1.7094499 1.8903397 :EIG00056: 1.9665762 ******************************************************** :KPT : NUMBER OF K-POINTS: 819 ------- FeSe.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00022: 22 0.081590 0.146653 2.00000000 :BAN00023: 23 0.099892 0.156739 2.00000000 :BAN00024: 24 0.120700 0.178976 2.00000000 :BAN00025: 25 0.156123 0.238868 2.00000000 :BAN00026: 26 0.200367 0.286440 2.00000000 :BAN00027: 27 0.221546 0.299328 2.00000000 :BAN00028: 28 0.223684 0.327238 2.00000000 :BAN00029: 29 0.267064 0.357371 1.92485029 :BAN00030: 30 0.267069 0.357371 1.86214991 :BAN00031: 31 0.304450 0.453335 0.11751133 :BAN00032: 32 0.304714 0.454582 0.09548847 :BAN00033: 33 0.391211 0.527373 0.00000000 :BAN00034: 34 0.391211 0.527373 0.00000000 :BAN00035: 35 0.588185 0.851595 0.00000000 :BAN00036: 36 0.694763 0.862246 0.00000000 :BAN00037: 37 0.771189 0.970514 0.00000000 Energy to separate low and high energystates: -0.08928 :NLDA : NUMBER OF ELECTRONS = 60.000 :FLDA : F E R M I - ENERGY = 0.82791 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 60.000 :FER : F E R M I - ENERGY = 0.42237 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.046894 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3854 6.4400 6.1772 0.0345 2.1286 4.3114 0.0000 1.3606 1.2262 1.2403 2.3501 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0625 -0.6211 6.0476 -3.5358 0.0565 -0.6155 0.0065 -0.7517 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3229 0.0525 0.3923 0.1021 6.1207 0.2515 0.0281 0.1448 :VZZ001: EFG INSIDE SPHERE 1 = 0.595928 UP TO R = 2.38000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.645609 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.4030 2.186110.0434 0.0107 0.7441 1.4420 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: 1.2987 -0.5903 0.0148 -0.6844 9.9818 -3.1207 0.0002 -2.7257 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.1043 0.0793 2.1714 0.0994 0.0615 0.2114 0.0104 0.2500 :VZZ002: EFG INSIDE SPHERE 2 = -4.192116 UP TO R = 2.11000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 60.000000 :SUM : SUM OF EIGENVALUES = -103.162925661 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.1192500786 = 26.1734413719 sum_i Sigma_oo(i)*n(i)/2= 81.9130729575 *n/2= 81.8885726627 :EORB -0.701077550292 ------- FeSe.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.463382830 Ry :2S 001: 2S -59.387944539 Ry :2PP001: 2P* -51.090077948 Ry :2P 001: 2P -50.172662525 Ry :3S 001: 3S -6.059026088 Ry 2.ATOM Se 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 1419.039 0.000 0.000 -1419.039 :1S 002: 1S -918.024866570 Ry :2S 002: 2S -117.290669914 Ry :2PP002: 2P* -105.138235070 Ry :2P 002: 2P -102.068857716 Ry :3S 002: 3S -14.904015379 Ry :3PP002: 3P* -10.748719626 Ry :3P 002: 3P -10.317171466 Ry ------- FeSe.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.829118 0.000000 14883.076656 14888.905774 :RTO002: 2 54.264939 0.000000 39112.289958 39166.554897 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 6.6149536 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0459612 :NTO002: TOTAL CHARGE IN SPHERE 2 = 31.6452111 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 120.00000 119.99730 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 6.6196569 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0434304 :OTO002: TOTAL CHARGE IN SPHERE 2 = 31.6467411 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 120.00000 120.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0018571 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0014083 :DIS : CHARGE DISTANCE ( 0.0018571 for atom 1 spin 1) 0.0016327 :BIG check (qbig,qrms,qtot) 0.619D-03 0.117D-02 0.163D-02 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 8.77556 DISTAN 0.0001766 :CHARG: CLM CHARGE TOTAL 3.20591 DISTAN 0.0003497 :REDuction and DMIX in Broyd: 1.0967 0.2000 :INFO : Dynamic rescale 0.462D+01 :INFO : Number of Memory Steps 8 Skipping 45 :INFO : Reduction 0.9861 Expected 0.1272 Next 0.1145 All 0.9825 :INFO : Bounds 0.602D-01 0.200D+00 0.873D+00 0.602D-01 :DIRM : MEMORY 8/8 RESCALE 4.624 RED 0.986 PRED 0.127 NEXT 0.115 :INFO : DMIXM and Projections 0.602D-01 0.115D+00 :DIRP : |BROYD|= 0.509D-03 |PRATT|= 0.283D-03 ANGLE= 41.3 DEGREES :DIRB : |BROYD|= 0.102D-02 |PRATT|= 0.128D-02 ANGLE= 60.1 DEGREES MSEC1 MIXING SCHEME WITH 0.060 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 6.6196663 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0434980 :CTO002: TOTAL CHARGE IN SPHERE 2 = 31.6466689 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 120.00000 120.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14812.656854 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 371.017 0.000 0.000 371.017 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 371.017 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 371.017000000 partial forces ------- FeSe.scf0 -------- --------- :ITE570:570. ITERATION --------- :NATO : 2 INDEPENDEND AND 4 TOTAL ATOMS IN UNITCELL SUBSTANCE: FeSe LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.12881 7.12881 10.43450 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 530.28024 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 80 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.31297E+00 :EFG001: EFG = 0.45078 *10**21 V / m**2 V20 TOT/SRF= 0.39039 -0.05163 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.22539 0.00000 0.00000 -0.22539 0.00000 0.00000 0.00000 -0.22539 0.00000 0.00000 -0.22539 0.00000 0.00000 0.00000 0.45078 0.00000 0.00000 0.45078 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 Se VCOUL-ZERO = 0.13092E+00 :EFG002: EFG = -4.12805 *10**21 V / m**2 V20 TOT/SRF= -3.57499 0.01029 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 2.06402 0.00000 0.00000 2.06402 0.00000 0.00000 0.00000 2.06402 0.00000 0.00000 2.06402 0.00000 0.00000 0.00000 -4.12805 0.00000 0.00000 -4.12805 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 1789.890 0.000 0.000 1789.890 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.5528685E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.5528685E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4436895E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4436895E-03 :DEN : DENSITY INTEGRALS = -6223.893274 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.66042 0.65286 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.42825 -0.66042 -0.76783 v5,v5c,v5x 0.17355 0.65286 -0.47931 :VZERY:v0,v0c,v0x -0.69298 0.00000 -0.69298 v5,v5c,v5x -0.69298 0.00000 -0.69298 :VZERX:v0,v0c,v0x 0.07558 0.75357 -0.67799 v5,v5c,v5x 0.07558 0.75357 -0.67799 ------- FeSe.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5725 E(BOTTOM)= -3.610 E(TOP)= -3.535 LOCAL ORBITAL :E2_0001: E( 2)= 0.2300 E(BOTTOM)= -0.020 E(TOP)= 0.480 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Se :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= 0.3000 APW+lo :E2_0002: E( 2)= -3.1250 E(BOTTOM)= -3.160 E(TOP)= -3.090 LOCAL ORBITAL :E0_0002: E( 0)= -1.0100 E(BOTTOM)= -1.550 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 551LOs: 54 RKM= 7.99 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5727207 -3.5727207 -3.5642498 -3.5642498 -3.5607145 :EIG00006: -3.5588343 -3.1216124 -3.1215533 -3.1210973 -3.1210761 :EIG00011: -3.1206958 -3.1206958 -3.1206481 -3.1206481 -3.1199870 :EIG00016: -3.1199438 -0.6605684 -0.5691485 -0.0392870 0.0775324 :EIG00021: 0.0942262 0.0942262 0.1494580 0.1591099 0.1591099 :EIG00026: 0.2826909 0.2857608 0.3272809 0.3433749 0.3433749 :EIG00031: 0.3763087 0.4275584 0.5273717 0.5273717 0.5881828 :EIG00036: 0.7355205 0.7977767 0.8920243 0.8920243 0.9149440 :EIG00041: 1.2868519 1.3448726 1.3579343 1.3701470 1.3755458 :EIG00046: 1.3788268 1.3788268 1.4301213 1.4679616 1.4679616 :EIG00051: 1.5873153 1.5873153 1.6773692 1.7094525 1.8903425 :EIG00056: 1.9665800 ******************************************************** :KPT : NUMBER OF K-POINTS: 819 ------- FeSe.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00022: 22 0.081598 0.146654 2.00000000 :BAN00023: 23 0.099905 0.156778 2.00000000 :BAN00024: 24 0.120712 0.178979 2.00000000 :BAN00025: 25 0.156121 0.238904 2.00000000 :BAN00026: 26 0.200393 0.286460 2.00000000 :BAN00027: 27 0.221574 0.299335 2.00000000 :BAN00028: 28 0.223708 0.327281 2.00000000 :BAN00029: 29 0.267096 0.357389 1.92487478 :BAN00030: 30 0.267096 0.357389 1.86210578 :BAN00031: 31 0.304477 0.453341 0.11752412 :BAN00032: 32 0.304741 0.454587 0.09549533 :BAN00033: 33 0.391237 0.527372 0.00000000 :BAN00034: 34 0.391237 0.527372 0.00000000 :BAN00035: 35 0.588183 0.851595 0.00000000 :BAN00036: 36 0.694768 0.862244 0.00000000 :BAN00037: 37 0.771187 0.970516 0.00000000 Energy to separate low and high energystates: -0.08929 :NLDA : NUMBER OF ELECTRONS = 60.000 :FLDA : F E R M I - ENERGY = 0.82794 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 60.000 :FER : F E R M I - ENERGY = 0.42240 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.046649 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3854 6.4400 6.1770 0.0345 2.1286 4.3114 0.0000 1.3606 1.2261 1.2402 2.3500 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0625 -0.6212 6.0476 -3.5358 0.0565 -0.6155 0.0065 -0.7517 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3229 0.0525 0.3923 0.1021 6.1205 0.2515 0.0281 0.1448 :VZZ001: EFG INSIDE SPHERE 1 = 0.589857 UP TO R = 2.38000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.645774 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.4030 2.186310.0434 0.0107 0.7442 1.4421 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: 1.2988 -0.5903 0.0148 -0.6845 9.9819 -3.1208 0.0002 -2.7258 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.1043 0.0794 2.1715 0.0994 0.0615 0.2115 0.0104 0.2501 :VZZ002: EFG INSIDE SPHERE 2 = -4.194058 UP TO R = 2.11000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 60.000000 :SUM : SUM OF EIGENVALUES = -103.163224993 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.1192500786 = 26.1734413719 sum_i Sigma_oo(i)*n(i)/2= 81.9130729575 *n/2= 81.8885726627 :EORB -0.701077550292 ------- FeSe.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.463419161 Ry :2S 001: 2S -59.387944735 Ry :2PP001: 2P* -51.090083027 Ry :2P 001: 2P -50.172667162 Ry :3S 001: 3S -6.058993406 Ry 2.ATOM Se 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 1419.050 0.000 0.000 -1419.050 :1S 002: 1S -918.024922004 Ry :2S 002: 2S -117.290722690 Ry :2PP002: 2P* -105.138288169 Ry :2P 002: 2P -102.068910767 Ry :3S 002: 3S -14.904065196 Ry :3PP002: 3P* -10.748769312 Ry :3P 002: 3P -10.317221045 Ry ------- FeSe.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.828827 0.000000 14883.078245 14888.907072 :RTO002: 2 54.265471 0.000000 39112.289890 39166.555360 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 6.6151117 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0457163 :NTO002: TOTAL CHARGE IN SPHERE 2 = 31.6453770 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 120.00000 119.99730 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 6.6196663 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0434980 :OTO002: TOTAL CHARGE IN SPHERE 2 = 31.6466689 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 120.00000 120.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0016392 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0012004 :DIS : CHARGE DISTANCE ( 0.0016392 for atom 1 spin 1) 0.0014198 :BIG check (qbig,qrms,qtot) 0.546D-03 0.102D-02 0.142D-02 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 8.77542 DISTAN 0.0001466 :CHARG: CLM CHARGE TOTAL 3.20591 DISTAN 0.0003070 :REDuction and DMIX in Broyd: 1.0972 0.2000 :INFO : Dynamic rescale 0.462D+01 :INFO : Number of Memory Steps 8 Skipping 46 :INFO : Reduction 0.8544 Expected 0.1145 Next 0.1255 All 0.8756 :INFO : Bounds 0.687D-01 0.200D+00 0.797D+00 0.687D-01 :DIRM : MEMORY 8/8 RESCALE 4.620 RED 0.854 PRED 0.115 NEXT 0.126 :INFO : DMIXM and Projections 0.687D-01 0.126D+00 :DIRP : |BROYD|= 0.147D-03 |PRATT|= 0.268D-03 ANGLE= 38.3 DEGREES :DIRB : |BROYD|= 0.359D-03 |PRATT|= 0.128D-02 ANGLE= 56.2 DEGREES MSEC1 MIXING SCHEME WITH 0.069 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 6.6196524 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0435298 :CTO002: TOTAL CHARGE IN SPHERE 2 = 31.6466440 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 120.00000 120.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14812.656799 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 370.840 0.000 0.000 370.840 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 370.840 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 370.840000000 partial forces ------- FeSe.scf0 -------- --------- :ITE571:571. ITERATION --------- :NATO : 2 INDEPENDEND AND 4 TOTAL ATOMS IN UNITCELL SUBSTANCE: FeSe LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.12881 7.12881 10.43450 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 530.28024 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 80 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.31298E+00 :EFG001: EFG = 0.45251 *10**21 V / m**2 V20 TOT/SRF= 0.39188 -0.05162 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.22625 0.00000 0.00000 -0.22625 0.00000 0.00000 0.00000 -0.22625 0.00000 0.00000 -0.22625 0.00000 0.00000 0.00000 0.45251 0.00000 0.00000 0.45251 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 Se VCOUL-ZERO = 0.13092E+00 :EFG002: EFG = -4.13139 *10**21 V / m**2 V20 TOT/SRF= -3.57789 0.01028 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 2.06570 0.00000 0.00000 2.06570 0.00000 0.00000 0.00000 2.06570 0.00000 0.00000 2.06570 0.00000 0.00000 0.00000 -4.13139 0.00000 0.00000 -4.13139 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 1790.059 0.000 0.000 1790.059 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.5529052E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.5529052E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4437069E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4437069E-03 :DEN : DENSITY INTEGRALS = -6223.893165 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.66040 0.65285 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.42823 -0.66040 -0.76783 v5,v5c,v5x 0.17354 0.65285 -0.47931 :VZERY:v0,v0c,v0x -0.69298 0.00000 -0.69298 v5,v5c,v5x -0.69298 0.00000 -0.69298 :VZERX:v0,v0c,v0x 0.07557 0.75357 -0.67799 v5,v5c,v5x 0.07557 0.75357 -0.67799 ------- FeSe.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5725 E(BOTTOM)= -3.610 E(TOP)= -3.535 LOCAL ORBITAL :E2_0001: E( 2)= 0.2300 E(BOTTOM)= -0.020 E(TOP)= 0.480 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Se :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= 0.3000 APW+lo :E2_0002: E( 2)= -3.1250 E(BOTTOM)= -3.160 E(TOP)= -3.090 LOCAL ORBITAL :E0_0002: E( 0)= -1.0100 E(BOTTOM)= -1.550 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 551LOs: 54 RKM= 7.99 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5727013 -3.5727013 -3.5642303 -3.5642303 -3.5607026 :EIG00006: -3.5588224 -3.1216257 -3.1215666 -3.1211106 -3.1210894 :EIG00011: -3.1207083 -3.1207083 -3.1206606 -3.1206606 -3.1199993 :EIG00016: -3.1199560 -0.6605739 -0.5691555 -0.0392865 0.0775415 :EIG00021: 0.0942317 0.0942317 0.1494756 0.1591099 0.1591099 :EIG00026: 0.2827019 0.2857690 0.3273003 0.3433853 0.3433853 :EIG00031: 0.3763285 0.4275566 0.5273730 0.5273730 0.5881818 :EIG00036: 0.7355264 0.7977783 0.8920260 0.8920260 0.9149432 :EIG00041: 1.2868502 1.3448710 1.3579297 1.3701451 1.3755467 :EIG00046: 1.3788311 1.3788311 1.4301189 1.4679581 1.4679581 :EIG00051: 1.5873122 1.5873122 1.6773717 1.7094537 1.8903422 :EIG00056: 1.9665832 ******************************************************** :KPT : NUMBER OF K-POINTS: 819 ------- FeSe.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00022: 22 0.081603 0.146655 2.00000000 :BAN00023: 23 0.099911 0.156796 2.00000000 :BAN00024: 24 0.120717 0.178981 2.00000000 :BAN00025: 25 0.156120 0.238920 2.00000000 :BAN00026: 26 0.200405 0.286471 2.00000000 :BAN00027: 27 0.221587 0.299341 2.00000000 :BAN00028: 28 0.223720 0.327300 2.00000000 :BAN00029: 29 0.267110 0.357399 1.92488441 :BAN00030: 30 0.267110 0.357399 1.86208753 :BAN00031: 31 0.304491 0.453346 0.11752914 :BAN00032: 32 0.304755 0.454592 0.09549891 :BAN00033: 33 0.391251 0.527373 0.00000000 :BAN00034: 34 0.391251 0.527373 0.00000000 :BAN00035: 35 0.588182 0.851595 0.00000000 :BAN00036: 36 0.694771 0.862245 0.00000000 :BAN00037: 37 0.771189 0.970518 0.00000000 Energy to separate low and high energystates: -0.08929 :NLDA : NUMBER OF ELECTRONS = 60.000 :FLDA : F E R M I - ENERGY = 0.82795 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 60.000 :FER : F E R M I - ENERGY = 0.42241 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.046541 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3854 6.4400 6.1769 0.0345 2.1286 4.3114 0.0000 1.3606 1.2260 1.2402 2.3500 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0625 -0.6212 6.0476 -3.5358 0.0565 -0.6156 0.0065 -0.7517 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3229 0.0525 0.3923 0.1021 6.1204 0.2515 0.0281 0.1448 :VZZ001: EFG INSIDE SPHERE 1 = 0.587864 UP TO R = 2.38000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.645843 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.4030 2.186410.0434 0.0107 0.7442 1.4422 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: 1.2988 -0.5903 0.0148 -0.6845 9.9819 -3.1208 0.0002 -2.7258 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.1043 0.0794 2.1716 0.0994 0.0615 0.2115 0.0104 0.2501 :VZZ002: EFG INSIDE SPHERE 2 = -4.194559 UP TO R = 2.11000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 60.000000 :SUM : SUM OF EIGENVALUES = -103.163122218 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.1192500786 = 26.1734413719 sum_i Sigma_oo(i)*n(i)/2= 81.9130729575 *n/2= 81.8885726627 :EORB -0.701077550292 ------- FeSe.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.463418263 Ry :2S 001: 2S -59.387935918 Ry :2PP001: 2P* -51.090075296 Ry :2P 001: 2P -50.172659331 Ry :3S 001: 3S -6.058976385 Ry 2.ATOM Se 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 1419.178 0.000 0.000 -1419.178 :1S 002: 1S -918.024930921 Ry :2S 002: 2S -117.290731903 Ry :2PP002: 2P* -105.138297226 Ry :2P 002: 2P -102.068919845 Ry :3S 002: 3S -14.904078126 Ry :3PP002: 3P* -10.748782231 Ry :3P 002: 3P -10.317234028 Ry ------- FeSe.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.828719 0.000000 14883.078506 14888.907225 :RTO002: 2 54.265661 0.000000 39112.289783 39166.555444 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 6.6151895 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0456090 :NTO002: TOTAL CHARGE IN SPHERE 2 = 31.6454453 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 120.00000 119.99730 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 6.6196524 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0435298 :OTO002: TOTAL CHARGE IN SPHERE 2 = 31.6466440 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 120.00000 120.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0015385 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0011154 :DIS : CHARGE DISTANCE ( 0.0015385 for atom 1 spin 1) 0.0013270 :BIG check (qbig,qrms,qtot) 0.513D-03 0.950D-03 0.133D-02 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 8.77542 DISTAN 0.0001356 :CHARG: CLM CHARGE TOTAL 3.20591 DISTAN 0.0002878 :REDuction and DMIX in Broyd: 1.0973 0.2000 :INFO : Dynamic rescale 0.462D+01 :INFO : Number of Memory Steps 8 Skipping 47 :INFO : Reduction 0.9310 Expected 0.1255 Next 0.0780 All 0.9368 :INFO : Bounds 0.733D-01 0.200D+00 0.128D+01 0.733D-01 :DIRM : MEMORY 8/8 RESCALE 4.619 RED 0.931 PRED 0.126 NEXT 0.078 :INFO : DMIXM and Projections 0.733D-01 0.780D-01 :DIRP : |BROYD|= 0.102D-02 |PRATT|= 0.264D-03 ANGLE= 47.7 DEGREES :DIRB : |BROYD|= 0.284D-02 |PRATT|= 0.128D-02 ANGLE= 58.5 DEGREES MSEC1 MIXING SCHEME WITH 0.073 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 6.6194584 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0437819 :CTO002: TOTAL CHARGE IN SPHERE 2 = 31.6464889 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 120.00000 120.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14812.656775 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 370.881 0.000 0.000 370.881 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 370.881 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 370.881000000 partial forces ------- FeSe.scf0 -------- --------- :ITE572:572. ITERATION --------- :NATO : 2 INDEPENDEND AND 4 TOTAL ATOMS IN UNITCELL SUBSTANCE: FeSe LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.12881 7.12881 10.43450 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 530.28024 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 80 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.31304E+00 :EFG001: EFG = 0.46430 *10**21 V / m**2 V20 TOT/SRF= 0.40209 -0.05154 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.23215 0.00000 0.00000 -0.23215 0.00000 0.00000 0.00000 -0.23215 0.00000 0.00000 -0.23215 0.00000 0.00000 0.00000 0.46430 0.00000 0.00000 0.46430 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 Se VCOUL-ZERO = 0.13086E+00 :EFG002: EFG = -4.16157 *10**21 V / m**2 V20 TOT/SRF= -3.60402 0.01020 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 2.08078 0.00000 0.00000 2.08078 0.00000 0.00000 0.00000 2.08078 0.00000 0.00000 2.08078 0.00000 0.00000 0.00000 -4.16157 0.00000 0.00000 -4.16157 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 1791.920 0.000 0.000 1791.920 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.5533042E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.5533042E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4437783E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4437783E-03 :DEN : DENSITY INTEGRALS = -6223.896615 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.66025 0.65279 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.42807 -0.66025 -0.76782 v5,v5c,v5x 0.17348 0.65279 -0.47930 :VZERY:v0,v0c,v0x -0.69298 0.00000 -0.69298 v5,v5c,v5x -0.69298 0.00000 -0.69298 :VZERX:v0,v0c,v0x 0.07557 0.75356 -0.67799 v5,v5c,v5x 0.07557 0.75356 -0.67799 ------- FeSe.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5725 E(BOTTOM)= -3.610 E(TOP)= -3.535 LOCAL ORBITAL :E2_0001: E( 2)= 0.2300 E(BOTTOM)= -0.020 E(TOP)= 0.480 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Se :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= 0.3000 APW+lo :E2_0002: E( 2)= -3.1250 E(BOTTOM)= -3.160 E(TOP)= -3.090 LOCAL ORBITAL :E0_0002: E( 0)= -1.0100 E(BOTTOM)= -1.550 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 551LOs: 54 RKM= 7.99 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5725314 -3.5725314 -3.5640597 -3.5640597 -3.5605878 :EIG00006: -3.5587074 -3.1216945 -3.1216354 -3.1211795 -3.1211583 :EIG00011: -3.1207682 -3.1207682 -3.1207205 -3.1207205 -3.1200566 :EIG00016: -3.1200133 -0.6606092 -0.5692018 -0.0392717 0.0776232 :EIG00021: 0.0942840 0.0942840 0.1496246 0.1591163 0.1591163 :EIG00026: 0.2828021 0.2858488 0.3274671 0.3434802 0.3434802 :EIG00031: 0.3764981 0.4275551 0.5273948 0.5273948 0.5881757 :EIG00036: 0.7355758 0.7977993 0.8920461 0.8920461 0.9149395 :EIG00041: 1.2868510 1.3448704 1.3579046 1.3701362 1.3755568 :EIG00046: 1.3788669 1.3788669 1.4301018 1.4679362 1.4679362 :EIG00051: 1.5872969 1.5872969 1.6773780 1.7094642 1.8903345 :EIG00056: 1.9666181 ******************************************************** :KPT : NUMBER OF K-POINTS: 819 ------- FeSe.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00022: 22 0.081646 0.146668 2.00000000 :BAN00023: 23 0.099971 0.156942 2.00000000 :BAN00024: 24 0.120771 0.179002 2.00000000 :BAN00025: 25 0.156124 0.239060 2.00000000 :BAN00026: 26 0.200515 0.286574 2.00000000 :BAN00027: 27 0.221697 0.299405 2.00000000 :BAN00028: 28 0.223820 0.327467 2.00000000 :BAN00029: 29 0.267230 0.357486 1.92495919 :BAN00030: 30 0.267230 0.357486 1.86193705 :BAN00031: 31 0.304617 0.453398 0.11756583 :BAN00032: 32 0.304881 0.454642 0.09552704 :BAN00033: 33 0.391371 0.527395 0.00000000 :BAN00034: 34 0.391371 0.527395 0.00000000 :BAN00035: 35 0.588176 0.851601 0.00000000 :BAN00036: 36 0.694797 0.862255 0.00000000 :BAN00037: 37 0.771211 0.970543 0.00000000 Energy to separate low and high energystates: -0.08927 :NLDA : NUMBER OF ELECTRONS = 60.000 :FLDA : F E R M I - ENERGY = 0.82805 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 60.000 :FER : F E R M I - ENERGY = 0.42252 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.045661 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3854 6.4400 6.1760 0.0345 2.1286 4.3113 0.0000 1.3606 1.2257 1.2400 2.3497 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0625 -0.6212 6.0476 -3.5356 0.0565 -0.6156 0.0065 -0.7517 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3229 0.0525 0.3923 0.1022 6.1196 0.2516 0.0281 0.1448 :VZZ001: EFG INSIDE SPHERE 1 = 0.573235 UP TO R = 2.38000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.646377 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.4031 2.186910.0434 0.0107 0.7444 1.4425 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: 1.2988 -0.5904 0.0148 -0.6846 9.9819 -3.1209 0.0002 -2.7261 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.1042 0.0794 2.1721 0.0994 0.0615 0.2116 0.0104 0.2502 :VZZ002: EFG INSIDE SPHERE 2 = -4.196990 UP TO R = 2.11000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 60.000000 :SUM : SUM OF EIGENVALUES = -103.161056112 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.1192500786 = 26.1734413719 sum_i Sigma_oo(i)*n(i)/2= 81.9130729575 *n/2= 81.8885726627 :EORB -0.701077550292 ------- FeSe.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.463321512 Ry :2S 001: 2S -59.387816228 Ry :2PP001: 2P* -51.089958911 Ry :2P 001: 2P -50.172542640 Ry :3S 001: 3S -6.058822831 Ry 2.ATOM Se 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 1420.427 0.000 0.000 -1420.427 :1S 002: 1S -918.024941338 Ry :2S 002: 2S -117.290748684 Ry :2PP002: 2P* -105.138311916 Ry :2P 002: 2P -102.068934826 Ry :3S 002: 3S -14.904140910 Ry :3PP002: 3P* -10.748845122 Ry :3P 002: 3P -10.317297828 Ry ------- FeSe.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.827903 0.000000 14883.078562 14888.906464 :RTO002: 2 54.266854 0.000000 39112.288744 39166.555598 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 6.6158817 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0447283 :NTO002: TOTAL CHARGE IN SPHERE 2 = 31.6459800 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 120.00000 119.99730 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 6.6194584 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0437819 :OTO002: TOTAL CHARGE IN SPHERE 2 = 31.6464889 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 120.00000 120.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0006979 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0004745 :DIS : CHARGE DISTANCE ( 0.0006979 for atom 1 spin 1) 0.0005862 :BIG check (qbig,qrms,qtot) 0.233D-03 0.422D-03 0.586D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 8.77562 DISTAN 0.0000590 :CHARG: CLM CHARGE TOTAL 3.20591 DISTAN 0.0001298 :REDuction and DMIX in Broyd: 1.0988 0.2000 :INFO : Dynamic rescale 0.463D+01 :INFO : Number of Memory Steps 8 Skipping 48 :INFO : Reduction 0.4430 Expected 0.0780 Next 0.1585 All 0.4504 :INFO : Bounds 0.147D+00 0.200D+00 0.631D+00 0.147D+00 :DIRM : MEMORY 8/8 RESCALE 4.626 RED 0.443 PRED 0.078 NEXT 0.159 :INFO : DMIXM and Projections 0.147D+00 0.159D+00 :DIRP : |BROYD|= 0.140D-03 |PRATT|= 0.230D-03 ANGLE= 56.3 DEGREES :DIRB : |BROYD|= 0.415D-03 |PRATT|= 0.115D-02 ANGLE= 57.9 DEGREES MSEC1 MIXING SCHEME WITH 0.147 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 6.6194145 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0438216 :CTO002: TOTAL CHARGE IN SPHERE 2 = 31.6464712 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 120.00000 120.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14812.656581 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 371.493 0.000 0.000 371.493 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 371.493 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 371.493000000 partial forces ------- FeSe.scf0 -------- --------- :ITE573:573. ITERATION --------- :NATO : 2 INDEPENDEND AND 4 TOTAL ATOMS IN UNITCELL SUBSTANCE: FeSe LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.12881 7.12881 10.43450 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 530.28024 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 80 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.31306E+00 :EFG001: EFG = 0.46704 *10**21 V / m**2 V20 TOT/SRF= 0.40447 -0.05150 V22 TOT/SRF= 0.00000 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 0.46704 0.00000 0.00000 0.46704 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 Se VCOUL-ZERO = 0.13085E+00 :EFG002: EFG = -4.16518 *10**21 V / m**2 V20 TOT/SRF= -3.60715 0.01018 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 2.08259 0.00000 0.00000 2.08259 0.00000 0.00000 0.00000 2.08259 0.00000 0.00000 2.08259 0.00000 0.00000 0.00000 -4.16518 0.00000 0.00000 -4.16518 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 1791.869 0.000 0.000 1791.869 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.5534089E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.5534089E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4437810E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4437810E-03 :DEN : DENSITY INTEGRALS = -6223.897551 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.66021 0.65277 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.42803 -0.66021 -0.76782 v5,v5c,v5x 0.17347 0.65277 -0.47930 :VZERY:v0,v0c,v0x -0.69298 0.00000 -0.69298 v5,v5c,v5x -0.69298 0.00000 -0.69298 :VZERX:v0,v0c,v0x 0.07557 0.75356 -0.67799 v5,v5c,v5x 0.07557 0.75356 -0.67799 ------- FeSe.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5725 E(BOTTOM)= -3.610 E(TOP)= -3.535 LOCAL ORBITAL :E2_0001: E( 2)= 0.2300 E(BOTTOM)= -0.020 E(TOP)= 0.480 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Se :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= 0.3000 APW+lo :E2_0002: E( 2)= -3.1250 E(BOTTOM)= -3.160 E(TOP)= -3.090 LOCAL ORBITAL :E0_0002: E( 0)= -1.0100 E(BOTTOM)= -1.550 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 551LOs: 54 RKM= 7.99 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5724953 -3.5724953 -3.5640234 -3.5640234 -3.5605647 :EIG00006: -3.5586844 -3.1217053 -3.1216462 -3.1211903 -3.1211691 :EIG00011: -3.1207775 -3.1207775 -3.1207299 -3.1207299 -3.1200655 :EIG00016: -3.1200222 -0.6606119 -0.5692062 -0.0392665 0.0776428 :EIG00021: 0.0942967 0.0942967 0.1496575 0.1591205 0.1591205 :EIG00026: 0.2828221 0.2858646 0.3275032 0.3435003 0.3435003 :EIG00031: 0.3765346 0.4275552 0.5274010 0.5274010 0.5881769 :EIG00036: 0.7355885 0.7978040 0.8920521 0.8920521 0.9149387 :EIG00041: 1.2868511 1.3448695 1.3579023 1.3701355 1.3755585 :EIG00046: 1.3788763 1.3788763 1.4301006 1.4679323 1.4679323 :EIG00051: 1.5872944 1.5872944 1.6773786 1.7094675 1.8903347 :EIG00056: 1.9666264 ******************************************************** :KPT : NUMBER OF K-POINTS: 819 ------- FeSe.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00022: 22 0.081657 0.146674 2.00000000 :BAN00023: 23 0.099986 0.156974 2.00000000 :BAN00024: 24 0.120784 0.179009 2.00000000 :BAN00025: 25 0.156128 0.239090 2.00000000 :BAN00026: 26 0.200539 0.286595 2.00000000 :BAN00027: 27 0.221721 0.299418 2.00000000 :BAN00028: 28 0.223841 0.327503 2.00000000 :BAN00029: 29 0.267255 0.357505 1.92497807 :BAN00030: 30 0.267255 0.357505 1.86191041 :BAN00031: 31 0.304643 0.453410 0.11757729 :BAN00032: 32 0.304907 0.454654 0.09553424 :BAN00033: 33 0.391396 0.527401 0.00000000 :BAN00034: 34 0.391396 0.527401 0.00000000 :BAN00035: 35 0.588177 0.851605 0.00000000 :BAN00036: 36 0.694802 0.862257 0.00000000 :BAN00037: 37 0.771215 0.970550 0.00000000 Energy to separate low and high energystates: -0.08927 :NLDA : NUMBER OF ELECTRONS = 60.000 :FLDA : F E R M I - ENERGY = 0.82808 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 60.000 :FER : F E R M I - ENERGY = 0.42255 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.045487 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3853 6.4400 6.1759 0.0345 2.1286 4.3113 0.0000 1.3606 1.2256 1.2400 2.3497 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0625 -0.6212 6.0476 -3.5356 0.0565 -0.6156 0.0065 -0.7517 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3229 0.0525 0.3923 0.1022 6.1194 0.2517 0.0281 0.1449 :VZZ001: EFG INSIDE SPHERE 1 = 0.569769 UP TO R = 2.38000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.646475 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.4031 2.187010.0434 0.0107 0.7444 1.4426 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: 1.2989 -0.5904 0.0148 -0.6846 9.9819 -3.1209 0.0002 -2.7262 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.1042 0.0794 2.1722 0.0994 0.0615 0.2116 0.0104 0.2502 :VZZ002: EFG INSIDE SPHERE 2 = -4.197635 UP TO R = 2.11000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 60.000000 :SUM : SUM OF EIGENVALUES = -103.160502446 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.1192500786 = 26.1734413719 sum_i Sigma_oo(i)*n(i)/2= 81.9130729575 *n/2= 81.8885726627 :EORB -0.701077550292 ------- FeSe.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.463291425 Ry :2S 001: 2S -59.387785241 Ry :2PP001: 2P* -51.089928037 Ry :2P 001: 2P -50.172511756 Ry :3S 001: 3S -6.058790627 Ry 2.ATOM Se 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 1420.427 0.000 0.000 -1420.427 :1S 002: 1S -918.024949866 Ry :2S 002: 2S -117.290756914 Ry :2PP002: 2P* -105.138320151 Ry :2P 002: 2P -102.068943061 Ry :3S 002: 3S -14.904150723 Ry :3PP002: 3P* -10.748854954 Ry :3P 002: 3P -10.317307701 Ry ------- FeSe.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.827746 0.000000 14883.078404 14888.906151 :RTO002: 2 54.266948 0.000000 39112.288792 39166.555740 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 6.6160326 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0445548 :NTO002: TOTAL CHARGE IN SPHERE 2 = 31.6460779 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 120.00000 119.99730 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 6.6194145 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0438216 :OTO002: TOTAL CHARGE IN SPHERE 2 = 31.6464712 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 120.00000 120.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0005394 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0003671 :DIS : CHARGE DISTANCE ( 0.0005394 for atom 1 spin 1) 0.0004532 :BIG check (qbig,qrms,qtot) 0.180D-03 0.326D-03 0.453D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 8.77567 DISTAN 0.0000469 :CHARG: CLM CHARGE TOTAL 3.20591 DISTAN 0.0000999 :REDuction and DMIX in Broyd: 1.0991 0.2000 :INFO : Dynamic rescale 0.462D+01 :INFO : Number of Memory Steps 8 Skipping 49 :INFO : Reduction 0.7831 Expected 0.1585 Next 0.0930 All 0.7707 :INFO : Bounds 0.200D+00 0.200D+00 0.107D+01 0.200D+00 :DIRM : MEMORY 8/8 RESCALE 4.624 RED 0.783 PRED 0.159 NEXT 0.093 :INFO : DMIXM and Projections 0.200D+00 0.930D-01 :DIRP : |BROYD|= 0.277D-03 |PRATT|= 0.250D-03 ANGLE= 56.2 DEGREES :DIRB : |BROYD|= 0.765D-03 |PRATT|= 0.121D-02 ANGLE= 61.7 DEGREES MSEC1 MIXING SCHEME WITH 0.200 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 6.6193278 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0438867 :CTO002: TOTAL CHARGE IN SPHERE 2 = 31.6464494 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 120.00000 120.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14812.656543 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 371.442 0.000 0.000 371.442 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 371.442 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 371.442000000 partial forces ------- FeSe.scf0 -------- --------- :ITE574:574. ITERATION --------- :NATO : 2 INDEPENDEND AND 4 TOTAL ATOMS IN UNITCELL SUBSTANCE: FeSe LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.12881 7.12881 10.43450 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 530.28024 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 80 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.31310E+00 :EFG001: EFG = 0.47234 *10**21 V / m**2 V20 TOT/SRF= 0.40906 -0.05141 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.23617 0.00000 0.00000 -0.23617 0.00000 0.00000 0.00000 -0.23617 0.00000 0.00000 -0.23617 0.00000 0.00000 0.00000 0.47234 0.00000 0.00000 0.47234 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 Se VCOUL-ZERO = 0.13084E+00 :EFG002: EFG = -4.16852 *10**21 V / m**2 V20 TOT/SRF= -3.61004 0.01014 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 2.08426 0.00000 0.00000 2.08426 0.00000 0.00000 0.00000 2.08426 0.00000 0.00000 2.08426 0.00000 0.00000 0.00000 -4.16852 0.00000 0.00000 -4.16852 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 1791.314 0.000 0.000 1791.314 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.5536909E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.5536909E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4437741E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4437741E-03 :DEN : DENSITY INTEGRALS = -6223.899040 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.66013 0.65273 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.42795 -0.66013 -0.76782 v5,v5c,v5x 0.17343 0.65273 -0.47930 :VZERY:v0,v0c,v0x -0.69298 0.00000 -0.69298 v5,v5c,v5x -0.69298 0.00000 -0.69298 :VZERX:v0,v0c,v0x 0.07557 0.75356 -0.67799 v5,v5c,v5x 0.07557 0.75356 -0.67799 ------- FeSe.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5725 E(BOTTOM)= -3.610 E(TOP)= -3.535 LOCAL ORBITAL :E2_0001: E( 2)= 0.2300 E(BOTTOM)= -0.020 E(TOP)= 0.480 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Se :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= 0.3000 APW+lo :E2_0002: E( 2)= -3.1250 E(BOTTOM)= -3.160 E(TOP)= -3.090 LOCAL ORBITAL :E0_0002: E( 0)= -1.0100 E(BOTTOM)= -1.550 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 551LOs: 54 RKM= 7.99 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5724283 -3.5724283 -3.5639562 -3.5639562 -3.5605245 :EIG00006: -3.5586441 -3.1217258 -3.1216667 -3.1212108 -3.1211895 :EIG00011: -3.1207958 -3.1207958 -3.1207482 -3.1207482 -3.1200833 :EIG00016: -3.1200400 -0.6606124 -0.5692097 -0.0392542 0.0776825 :EIG00021: 0.0943218 0.0943218 0.1497215 0.1591309 0.1591309 :EIG00026: 0.2828577 0.2858920 0.3275714 0.3435372 0.3435372 :EIG00031: 0.3766031 0.4275548 0.5274126 0.5274126 0.5881817 :EIG00036: 0.7356145 0.7978125 0.8920658 0.8920658 0.9149366 :EIG00041: 1.2868502 1.3448655 1.3579001 1.3701341 1.3755611 :EIG00046: 1.3788971 1.3788971 1.4301005 1.4679245 1.4679245 :EIG00051: 1.5872890 1.5872890 1.6773783 1.7094749 1.8903372 :EIG00056: 1.9666428 ******************************************************** :KPT : NUMBER OF K-POINTS: 819 ------- FeSe.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00022: 22 0.081678 0.146687 2.00000000 :BAN00023: 23 0.100015 0.157037 2.00000000 :BAN00024: 24 0.120812 0.179025 2.00000000 :BAN00025: 25 0.156138 0.239147 2.00000000 :BAN00026: 26 0.200583 0.286631 2.00000000 :BAN00027: 27 0.221770 0.299438 2.00000000 :BAN00028: 28 0.223882 0.327571 2.00000000 :BAN00029: 29 0.267303 0.357541 1.92501018 :BAN00030: 30 0.267303 0.357541 1.86185260 :BAN00031: 31 0.304690 0.453432 0.11759475 :BAN00032: 32 0.304954 0.454675 0.09554247 :BAN00033: 33 0.391443 0.527413 0.00000000 :BAN00034: 34 0.391443 0.527413 0.00000000 :BAN00035: 35 0.588182 0.851615 0.00000000 :BAN00036: 36 0.694812 0.862261 0.00000000 :BAN00037: 37 0.771223 0.970564 0.00000000 Energy to separate low and high energystates: -0.08925 :NLDA : NUMBER OF ELECTRONS = 60.000 :FLDA : F E R M I - ENERGY = 0.82812 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 60.000 :FER : F E R M I - ENERGY = 0.42259 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.045172 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3853 6.4400 6.1756 0.0345 2.1286 4.3113 0.0000 1.3606 1.2254 1.2399 2.3496 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0625 -0.6212 6.0476 -3.5355 0.0565 -0.6156 0.0065 -0.7518 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3228 0.0525 0.3923 0.1022 6.1191 0.2517 0.0281 0.1449 :VZZ001: EFG INSIDE SPHERE 1 = 0.562731 UP TO R = 2.38000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.646649 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.4031 2.187110.0434 0.0107 0.7445 1.4427 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: 1.2989 -0.5904 0.0148 -0.6846 9.9819 -3.1209 0.0002 -2.7262 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.1042 0.0794 2.1724 0.0995 0.0615 0.2117 0.0104 0.2503 :VZZ002: EFG INSIDE SPHERE 2 = -4.198896 UP TO R = 2.11000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 60.000000 :SUM : SUM OF EIGENVALUES = -103.159451575 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.1192500786 = 26.1734413719 sum_i Sigma_oo(i)*n(i)/2= 81.9130729575 *n/2= 81.8885726627 :EORB -0.701077550292 ------- FeSe.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.463234222 Ry :2S 001: 2S -59.387728387 Ry :2PP001: 2P* -51.089871119 Ry :2P 001: 2P -50.172454840 Ry :3S 001: 3S -6.058732085 Ry 2.ATOM Se 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 1420.171 0.000 0.000 -1420.171 :1S 002: 1S -918.024979445 Ry :2S 002: 2S -117.290784287 Ry :2PP002: 2P* -105.138348066 Ry :2P 002: 2P -102.068970901 Ry :3S 002: 3S -14.904169839 Ry :3PP002: 3P* -10.748874090 Ry :3P 002: 3P -10.317326696 Ry ------- FeSe.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.827440 0.000000 14883.078001 14888.905440 :RTO002: 2 54.266970 0.000000 39112.289289 39166.556259 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 6.6163153 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0442395 :NTO002: TOTAL CHARGE IN SPHERE 2 = 31.6462519 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 120.00000 119.99730 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 6.6193278 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0438867 :OTO002: TOTAL CHARGE IN SPHERE 2 = 31.6464494 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 120.00000 120.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0002638 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0001835 :DIS : CHARGE DISTANCE ( 0.0002638 for atom 1 spin 1) 0.0002236 :BIG check (qbig,qrms,qtot) 0.879D-04 0.161D-03 0.224D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 8.77580 DISTAN 0.0000256 :CHARG: CLM CHARGE TOTAL 3.20591 DISTAN 0.0000479 :REDuction and DMIX in Broyd: 1.0996 0.2000 :INFO : Dynamic rescale 0.462D+01 :INFO : Number of Memory Steps 8 Skipping 50 :INFO : Reduction 0.5139 Expected 0.0930 Next 0.1671 All 0.4824 :INFO : Bounds 0.400D+00 0.200D+00 0.598D+00 0.200D+00 :DIRM : MEMORY 8/8 RESCALE 4.615 RED 0.514 PRED 0.093 NEXT 0.167 :INFO : DMIXM and Projections 0.200D+00 0.167D+00 :DIRP : |BROYD|= 0.261D-03 |PRATT|= 0.136D-03 ANGLE= 42.3 DEGREES :DIRB : |BROYD|= 0.759D-03 |PRATT|= 0.584D-03 ANGLE= 56.1 DEGREES MSEC1 MIXING SCHEME WITH 0.200 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 6.6192618 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0439559 :CTO002: TOTAL CHARGE IN SPHERE 2 = 31.6464133 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 120.00000 120.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14812.656475 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 371.143 0.000 0.000 371.143 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 0.000 371.143 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 371.143000000 partial forces ------- FeSe.scf0 -------- --------- :ITE575:575. ITERATION --------- :NATO : 2 INDEPENDEND AND 4 TOTAL ATOMS IN UNITCELL SUBSTANCE: FeSe LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.12881 7.12881 10.43450 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 530.28024 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 80 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.31312E+00 :EFG001: EFG = 0.47668 *10**21 V / m**2 V20 TOT/SRF= 0.41281 -0.05136 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.23834 0.00000 0.00000 -0.23834 0.00000 0.00000 0.00000 -0.23834 0.00000 0.00000 -0.23834 0.00000 0.00000 0.00000 0.47668 0.00000 0.00000 0.47668 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 Se VCOUL-ZERO = 0.13082E+00 :EFG002: EFG = -4.17336 *10**21 V / m**2 V20 TOT/SRF= -3.61423 0.01011 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 2.08668 0.00000 0.00000 2.08668 0.00000 0.00000 0.00000 2.08668 0.00000 0.00000 2.08668 0.00000 0.00000 0.00000 -4.17336 0.00000 0.00000 -4.17336 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 1791.293 0.000 0.000 1791.293 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.5539353E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.5539353E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4437896E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4437896E-03 :DEN : DENSITY INTEGRALS = -6223.899767 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.66007 0.65270 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.42789 -0.66007 -0.76782 v5,v5c,v5x 0.17340 0.65270 -0.47929 :VZERY:v0,v0c,v0x -0.69298 0.00000 -0.69298 v5,v5c,v5x -0.69298 0.00000 -0.69298 :VZERX:v0,v0c,v0x 0.07557 0.75356 -0.67799 v5,v5c,v5x 0.07557 0.75356 -0.67799 ------- FeSe.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5725 E(BOTTOM)= -3.610 E(TOP)= -3.535 LOCAL ORBITAL :E2_0001: E( 2)= 0.2300 E(BOTTOM)= -0.020 E(TOP)= 0.480 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Se :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= 0.3000 APW+lo :E2_0002: E( 2)= -3.1250 E(BOTTOM)= -3.160 E(TOP)= -3.090 LOCAL ORBITAL :E0_0002: E( 0)= -1.0100 E(BOTTOM)= -1.550 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 551LOs: 54 RKM= 7.99 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5723739 -3.5723739 -3.5639016 -3.5639016 -3.5604910 :EIG00006: -3.5586106 -3.1217480 -3.1216889 -3.1212329 -3.1212117 :EIG00011: -3.1208161 -3.1208161 -3.1207685 -3.1207685 -3.1201032 :EIG00016: -3.1200600 -0.6606189 -0.5692194 -0.0392473 0.0777120 :EIG00021: 0.0943403 0.0943403 0.1497724 0.1591359 0.1591359 :EIG00026: 0.2828877 0.2859151 0.3276264 0.3435672 0.3435672 :EIG00031: 0.3766586 0.4275531 0.5274199 0.5274199 0.5881825 :EIG00036: 0.7356331 0.7978189 0.8920747 0.8920747 0.9149351 :EIG00041: 1.2868487 1.3448624 1.3578941 1.3701314 1.3755635 :EIG00046: 1.3789118 1.3789118 1.4300977 1.4679169 1.4679169 :EIG00051: 1.5872831 1.5872831 1.6773790 1.7094798 1.8903366 :EIG00056: 1.9666547 ******************************************************** :KPT : NUMBER OF K-POINTS: 819 ------- FeSe.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00022: 22 0.081693 0.146694 2.00000000 :BAN00023: 23 0.100036 0.157087 2.00000000 :BAN00024: 24 0.120832 0.179035 2.00000000 :BAN00025: 25 0.156142 0.239194 2.00000000 :BAN00026: 26 0.200618 0.286662 2.00000000 :BAN00027: 27 0.221807 0.299456 2.00000000 :BAN00028: 28 0.223915 0.327626 2.00000000 :BAN00029: 29 0.267341 0.357569 1.92503639 :BAN00030: 30 0.267341 0.357569 1.86180432 :BAN00031: 31 0.304729 0.453449 0.11760870 :BAN00032: 32 0.304994 0.454692 0.09555058 :BAN00033: 33 0.391482 0.527420 0.00000000 :BAN00034: 34 0.391482 0.527420 0.00000000 :BAN00035: 35 0.588182 0.851620 0.00000000 :BAN00036: 36 0.694820 0.862264 0.00000000 :BAN00037: 37 0.771229 0.970573 0.00000000 Energy to separate low and high energystates: -0.08925 :NLDA : NUMBER OF ELECTRONS = 60.000 :FLDA : F E R M I - ENERGY = 0.82816 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 60.000 :FER : F E R M I - ENERGY = 0.42263 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.044897 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3853 6.4400 6.1753 0.0345 2.1286 4.3113 0.0000 1.3606 1.2253 1.2399 2.3496 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0625 -0.6212 6.0476 -3.5355 0.0565 -0.6156 0.0065 -0.7518 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3228 0.0525 0.3923 0.1022 6.1189 0.2517 0.0281 0.1449 :VZZ001: EFG INSIDE SPHERE 1 = 0.557238 UP TO R = 2.38000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.646811 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.4031 2.187310.0434 0.0107 0.7445 1.4428 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: 1.2989 -0.5904 0.0147 -0.6847 9.9819 -3.1209 0.0002 -2.7262 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.1042 0.0794 2.1725 0.0995 0.0615 0.2117 0.0104 0.2503 :VZZ002: EFG INSIDE SPHERE 2 = -4.200026 UP TO R = 2.11000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 60.000000 :SUM : SUM OF EIGENVALUES = -103.158768311 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.1192500786 = 26.1734413719 sum_i Sigma_oo(i)*n(i)/2= 81.9130729575 *n/2= 81.8885726627 :EORB -0.701077550292 ------- FeSe.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.463212116 Ry :2S 001: 2S -59.387694457 Ry :2PP001: 2P* -51.089838783 Ry :2P 001: 2P -50.172422357 Ry :3S 001: 3S -6.058684263 Ry 2.ATOM Se 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 1420.216 0.000 0.000 -1420.216 :1S 002: 1S -918.024997795 Ry :2S 002: 2S -117.290802328 Ry :2PP002: 2P* -105.138366056 Ry :2P 002: 2P -102.068988898 Ry :3S 002: 3S -14.904190970 Ry :3PP002: 3P* -10.748895230 Ry :3P 002: 3P -10.317347900 Ry ------- FeSe.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.827166 0.000000 14883.078070 14888.905237 :RTO002: 2 54.267187 0.000000 39112.289366 39166.556553 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 6.6165414 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0439648 :NTO002: TOTAL CHARGE IN SPHERE 2 = 31.6464136 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 120.00000 119.99730 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 6.6192618 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0439559 :OTO002: TOTAL CHARGE IN SPHERE 2 = 31.6464133 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 120.00000 120.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0000249 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000063 :DIS : CHARGE DISTANCE ( 0.0000249 for atom 1 spin 1) 0.0000156 :BIG check (qbig,qrms,qtot) 0.830D-05 0.128D-04 0.156D-04 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 8.77588 DISTAN 0.0000090 :CHARG: CLM CHARGE TOTAL 3.20591 DISTAN 0.0000049 :REDuction and DMIX in Broyd: 1.1000 0.2000 :INFO : Dynamic rescale 0.403D+01 :INFO : Number of Memory Steps 8 Skipping 51 :INFO : Reduction 0.2575 Expected 0.1671 Next 0.5746 All 0.1229 :INFO : Bounds 0.400D+00 0.200D+00 0.174D+00 0.174D+00 :DIRM : MEMORY 8/8 RESCALE 4.031 RED 0.257 PRED 0.167 NEXT 0.575 :INFO : DMIXM and Projections 0.174D+00 0.575D+00 :DIRP : |BROYD|= 0.116D-03 |PRATT|= 0.362D-04 ANGLE= 11.2 DEGREES :DIRB : |BROYD|= 0.212D-03 |PRATT|= 0.621D-04 ANGLE= 19.0 DEGREES MSEC1 MIXING SCHEME WITH 0.174 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 6.6192510 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0439591 :CTO002: TOTAL CHARGE IN SPHERE 2 = 31.6464154 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 120.00000 120.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14812.656414 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 371.077 0.000 0.000 371.077 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 0.000 371.077 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 371.077000000 partial forces ------- FeSe.scf0 -------- --------- :ITE576:576. ITERATION --------- :NATO : 2 INDEPENDEND AND 4 TOTAL ATOMS IN UNITCELL SUBSTANCE: FeSe LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.12881 7.12881 10.43450 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 530.28024 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 80 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.31312E+00 :EFG001: EFG = 0.47617 *10**21 V / m**2 V20 TOT/SRF= 0.41238 -0.05135 V22 TOT/SRF= 0.00000 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 0.47617 0.00000 0.00000 0.47617 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 Se VCOUL-ZERO = 0.13082E+00 :EFG002: EFG = -4.17141 *10**21 V / m**2 V20 TOT/SRF= -3.61254 0.01011 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 2.08570 0.00000 0.00000 2.08570 0.00000 0.00000 0.00000 2.08570 0.00000 0.00000 2.08570 0.00000 0.00000 0.00000 -4.17141 0.00000 0.00000 -4.17141 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 1791.275 0.000 0.000 1791.275 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.5540799E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.5540799E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4437918E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4437918E-03 :DEN : DENSITY INTEGRALS = -6223.899575 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.66007 0.65269 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.42788 -0.66007 -0.76781 v5,v5c,v5x 0.17340 0.65269 -0.47929 :VZERY:v0,v0c,v0x -0.69298 0.00000 -0.69298 v5,v5c,v5x -0.69298 0.00000 -0.69298 :VZERX:v0,v0c,v0x 0.07557 0.75356 -0.67799 v5,v5c,v5x 0.07557 0.75356 -0.67799 ------- FeSe.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5725 E(BOTTOM)= -3.610 E(TOP)= -3.535 LOCAL ORBITAL :E2_0001: E( 2)= 0.2300 E(BOTTOM)= -0.020 E(TOP)= 0.480 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Se :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= 0.3000 APW+lo :E2_0002: E( 2)= -3.1250 E(BOTTOM)= -3.160 E(TOP)= -3.090 LOCAL ORBITAL :E0_0002: E( 0)= -1.0100 E(BOTTOM)= -1.550 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 551LOs: 54 RKM= 7.99 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5723749 -3.5723749 -3.5639027 -3.5639027 -3.5604908 :EIG00006: -3.5586104 -3.1217473 -3.1216881 -3.1212321 -3.1212109 :EIG00011: -3.1208159 -3.1208159 -3.1207683 -3.1207683 -3.1201032 :EIG00016: -3.1200600 -0.6606188 -0.5692194 -0.0392467 0.0777121 :EIG00021: 0.0943403 0.0943403 0.1497725 0.1591359 0.1591359 :EIG00026: 0.2828878 0.2859150 0.3276258 0.3435673 0.3435673 :EIG00031: 0.3766576 0.4275527 0.5274197 0.5274197 0.5881821 :EIG00036: 0.7356324 0.7978192 0.8920753 0.8920753 0.9149357 :EIG00041: 1.2868488 1.3448617 1.3578939 1.3701311 1.3755632 :EIG00046: 1.3789119 1.3789119 1.4300979 1.4679164 1.4679164 :EIG00051: 1.5872825 1.5872825 1.6773765 1.7094803 1.8903352 :EIG00056: 1.9666547 ******************************************************** :KPT : NUMBER OF K-POINTS: 819 ------- FeSe.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00022: 22 0.081693 0.146694 2.00000000 :BAN00023: 23 0.100036 0.157087 2.00000000 :BAN00024: 24 0.120832 0.179035 2.00000000 :BAN00025: 25 0.156142 0.239194 2.00000000 :BAN00026: 26 0.200619 0.286662 2.00000000 :BAN00027: 27 0.221808 0.299456 2.00000000 :BAN00028: 28 0.223916 0.327626 2.00000000 :BAN00029: 29 0.267342 0.357570 1.92503574 :BAN00030: 30 0.267342 0.357570 1.86180416 :BAN00031: 31 0.304729 0.453449 0.11760915 :BAN00032: 32 0.304994 0.454691 0.09555094 :BAN00033: 33 0.391481 0.527420 0.00000000 :BAN00034: 34 0.391481 0.527420 0.00000000 :BAN00035: 35 0.588182 0.851620 0.00000000 :BAN00036: 36 0.694819 0.862263 0.00000000 :BAN00037: 37 0.771228 0.970573 0.00000000 Energy to separate low and high energystates: -0.08925 :NLDA : NUMBER OF ELECTRONS = 60.000 :FLDA : F E R M I - ENERGY = 0.82816 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 60.000 :FER : F E R M I - ENERGY = 0.42225 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.046406 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3853 6.4398 6.1770 0.0345 2.1286 4.3112 0.0000 1.3636 1.2277 1.2377 2.3480 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0625 -0.6212 6.0476 -3.5355 0.0565 -0.6156 0.0065 -0.7518 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3229 0.0526 0.3922 0.1024 6.1205 0.2516 0.0281 0.1450 :VZZ001: EFG INSIDE SPHERE 1 = 0.505680 UP TO R = 2.38000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.645970 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.4030 2.186510.0434 0.0107 0.7441 1.4424 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: 1.2989 -0.5904 0.0147 -0.6847 9.9819 -3.1209 0.0002 -2.7262 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.1041 0.0792 2.1717 0.0995 0.0615 0.2117 0.0105 0.2504 :VZZ002: EFG INSIDE SPHERE 2 = -4.166095 UP TO R = 2.11000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 60.000000 :SUM : SUM OF EIGENVALUES = -103.159549894 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.1037831495 = 26.1708974015 sum_i Sigma_oo(i)*n(i)/2= 81.8971405383 *n/2= 81.919887432 :EORB -0.707954333702 ------- FeSe.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.463227822 Ry :2S 001: 2S -59.387702787 Ry :2PP001: 2P* -51.089848066 Ry :2P 001: 2P -50.172431553 Ry :3S 001: 3S -6.058684986 Ry 2.ATOM Se 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 1420.204 0.000 0.000 -1420.204 :1S 002: 1S -918.024997271 Ry :2S 002: 2S -117.290802067 Ry :2PP002: 2P* -105.138365761 Ry :2P 002: 2P -102.068988608 Ry :3S 002: 3S -14.904190501 Ry :3PP002: 3P* -10.748894761 Ry :3P 002: 3P -10.317347423 Ry ------- FeSe.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.827638 0.000000 14883.078108 14888.905746 :RTO002: 2 54.266038 0.000000 39112.289461 39166.555500 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 6.6152046 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0454739 :NTO002: TOTAL CHARGE IN SPHERE 2 = 31.6455729 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 120.00000 119.99730 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 6.6192510 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0439591 :OTO002: TOTAL CHARGE IN SPHERE 2 = 31.6464154 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 120.00000 120.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0012113 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0007623 :DIS : CHARGE DISTANCE ( 0.0012113 for atom 1 spin 1) 0.0009868 :BIG check (qbig,qrms,qtot) 0.404D-03 0.716D-03 0.987D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 8.77591 DISTAN 0.0001426 :CHARG: CLM CHARGE TOTAL 3.20591 DISTAN 0.0002941 :REDuction and DMIX in Broyd: 1.0980 0.2000 :INFO : Dynamic rescale 0.403D+01 :INFO : Number of Memory Steps 8 Skipping 52 :INFO : Reduction 44.0042 Expected 0.5746 Next 0.0222 All 49.7635 :INFO : Bounds 0.870D-01 0.200D+00 0.451D+01 0.870D-01 :DIRM : MEMORY 8/8 RESCALE 4.027 RED 44.004 PRED 0.575 NEXT 0.022 :INFO : DMIXM and Projections 0.870D-01 0.222D-01 :DIRP : |BROYD|= 0.129D-03 |PRATT|= 0.288D-03 ANGLE= 90.5 DEGREES :DIRB : |BROYD|= 0.247D-03 |PRATT|= 0.154D-02 ANGLE= 100.8 DEGREES MSEC1 MIXING SCHEME WITH 0.087 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 6.6192659 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0439553 :CTO002: TOTAL CHARGE IN SPHERE 2 = 31.6464118 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 120.00000 120.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14812.664076 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 371.071 0.000 0.000 371.071 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 371.071 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 371.071000000 partial forces ------- FeSe.scf0 -------- --------- :ITE577:577. ITERATION --------- :NATO : 2 INDEPENDEND AND 4 TOTAL ATOMS IN UNITCELL SUBSTANCE: FeSe LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.12881 7.12881 10.43450 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 530.28024 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 80 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.31312E+00 :EFG001: EFG = 0.47657 *10**21 V / m**2 V20 TOT/SRF= 0.41272 -0.05136 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.23828 0.00000 0.00000 -0.23828 0.00000 0.00000 0.00000 -0.23828 0.00000 0.00000 -0.23828 0.00000 0.00000 0.00000 0.47657 0.00000 0.00000 0.47657 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 Se VCOUL-ZERO = 0.13082E+00 :EFG002: EFG = -4.17353 *10**21 V / m**2 V20 TOT/SRF= -3.61438 0.01012 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 2.08676 0.00000 0.00000 2.08676 0.00000 0.00000 0.00000 2.08676 0.00000 0.00000 2.08676 0.00000 0.00000 0.00000 -4.17353 0.00000 0.00000 -4.17353 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 1791.337 0.000 0.000 1791.337 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.5539203E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.5539203E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4437927E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4437927E-03 :DEN : DENSITY INTEGRALS = -6223.899672 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.66007 0.65270 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.42789 -0.66007 -0.76782 v5,v5c,v5x 0.17340 0.65270 -0.47929 :VZERY:v0,v0c,v0x -0.69298 0.00000 -0.69298 v5,v5c,v5x -0.69298 0.00000 -0.69298 :VZERX:v0,v0c,v0x 0.07557 0.75356 -0.67799 v5,v5c,v5x 0.07557 0.75356 -0.67799 ------- FeSe.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5725 E(BOTTOM)= -3.610 E(TOP)= -3.535 LOCAL ORBITAL :E2_0001: E( 2)= 0.2300 E(BOTTOM)= -0.020 E(TOP)= 0.480 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Se :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= 0.3000 APW+lo :E2_0002: E( 2)= -3.1250 E(BOTTOM)= -3.160 E(TOP)= -3.090 LOCAL ORBITAL :E0_0002: E( 0)= -1.0100 E(BOTTOM)= -1.550 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 551LOs: 54 RKM= 7.99 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5723758 -3.5723758 -3.5639035 -3.5639035 -3.5604921 :EIG00006: -3.5586117 -3.1217481 -3.1216890 -3.1212331 -3.1212118 :EIG00011: -3.1208163 -3.1208163 -3.1207687 -3.1207687 -3.1201035 :EIG00016: -3.1200602 -0.6606195 -0.5692199 -0.0392481 0.0777104 :EIG00021: 0.0943394 0.0943394 0.1497704 0.1591353 0.1591353 :EIG00026: 0.2828868 0.2859143 0.3276244 0.3435661 0.3435661 :EIG00031: 0.3766566 0.4275529 0.5274195 0.5274195 0.5881821 :EIG00036: 0.7356322 0.7978185 0.8920739 0.8920739 0.9149353 :EIG00041: 1.2868485 1.3448624 1.3578937 1.3701314 1.3755634 :EIG00046: 1.3789109 1.3789109 1.4300975 1.4679171 1.4679171 :EIG00051: 1.5872831 1.5872831 1.6773794 1.7094795 1.8903365 :EIG00056: 1.9666540 ******************************************************** :KPT : NUMBER OF K-POINTS: 819 ------- FeSe.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00022: 22 0.081693 0.146694 2.00000000 :BAN00023: 23 0.100035 0.157085 2.00000000 :BAN00024: 24 0.120830 0.179034 2.00000000 :BAN00025: 25 0.156141 0.239192 2.00000000 :BAN00026: 26 0.200617 0.286661 2.00000000 :BAN00027: 27 0.221806 0.299455 2.00000000 :BAN00028: 28 0.223914 0.327624 2.00000000 :BAN00029: 29 0.267340 0.357568 1.92503551 :BAN00030: 30 0.267340 0.357568 1.86180589 :BAN00031: 31 0.304728 0.453448 0.11760812 :BAN00032: 32 0.304992 0.454691 0.09555048 :BAN00033: 33 0.391480 0.527419 0.00000000 :BAN00034: 34 0.391480 0.527419 0.00000000 :BAN00035: 35 0.588182 0.851619 0.00000000 :BAN00036: 36 0.694820 0.862263 0.00000000 :BAN00037: 37 0.771229 0.970572 0.00000000 Energy to separate low and high energystates: -0.08925 :NLDA : NUMBER OF ELECTRONS = 60.000 :FLDA : F E R M I - ENERGY = 0.82815 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 60.000 :FER : F E R M I - ENERGY = 0.42225 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.046414 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3853 6.4398 6.1770 0.0345 2.1286 4.3112 0.0000 1.3636 1.2277 1.2377 2.3480 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0625 -0.6212 6.0476 -3.5355 0.0565 -0.6156 0.0065 -0.7518 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3229 0.0526 0.3922 0.1024 6.1205 0.2516 0.0281 0.1450 :VZZ001: EFG INSIDE SPHERE 1 = 0.505459 UP TO R = 2.38000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.645966 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.4030 2.186510.0434 0.0107 0.7441 1.4423 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: 1.2989 -0.5904 0.0147 -0.6847 9.9819 -3.1209 0.0002 -2.7262 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.1041 0.0792 2.1717 0.0995 0.0615 0.2117 0.0105 0.2504 :VZZ002: EFG INSIDE SPHERE 2 = -4.166017 UP TO R = 2.11000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 60.000000 :SUM : SUM OF EIGENVALUES = -103.159602962 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.1037831495 = 26.1708974015 sum_i Sigma_oo(i)*n(i)/2= 81.8971405383 *n/2= 81.919887432 :EORB -0.707954333702 ------- FeSe.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.463215816 Ry :2S 001: 2S -59.387696717 Ry :2PP001: 2P* -51.089841228 Ry :2P 001: 2P -50.172424785 Ry :3S 001: 3S -6.058685881 Ry 2.ATOM Se 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 1420.241 0.000 0.000 -1420.241 :1S 002: 1S -918.024996909 Ry :2S 002: 2S -117.290801603 Ry :2PP002: 2P* -105.138365280 Ry :2P 002: 2P -102.068988129 Ry :3S 002: 3S -14.904191151 Ry :3PP002: 3P* -10.748895408 Ry :3P 002: 3P -10.317348093 Ry ------- FeSe.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.827659 0.000000 14883.078136 14888.905795 :RTO002: 2 54.266081 0.000000 39112.289323 39166.555404 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 6.6151968 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0454820 :NTO002: TOTAL CHARGE IN SPHERE 2 = 31.6455686 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 120.00000 119.99730 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 6.6192659 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0439553 :OTO002: TOTAL CHARGE IN SPHERE 2 = 31.6464118 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 120.00000 120.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0012190 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0007636 :DIS : CHARGE DISTANCE ( 0.0012190 for atom 1 spin 1) 0.0009913 :BIG check (qbig,qrms,qtot) 0.406D-03 0.719D-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 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 8.77587 DISTAN 0.0001429 :CHARG: CLM CHARGE TOTAL 3.20591 DISTAN 0.0002952 :REDuction and DMIX in Broyd: 1.0980 0.2000 :INFO : Dynamic rescale 0.403D+01 :INFO : Number of Memory Steps 8 Skipping 53 :INFO : Reduction 1.0029 Expected 0.0222 Next 0.0099 All 1.0038 :INFO : Bounds 0.867D-01 0.200D+00 0.101D+02 0.867D-01 :DIRM : MEMORY 8/8 RESCALE 4.033 RED 1.003 PRED 0.022 NEXT 0.010 :INFO : DMIXM and Projections 0.867D-01 0.993D-02 :DIRP : |BROYD|= 0.157D-03 |PRATT|= 0.288D-03 ANGLE= 85.4 DEGREES :DIRB : |BROYD|= 0.315D-03 |PRATT|= 0.154D-02 ANGLE= 75.1 DEGREES MSEC1 MIXING SCHEME WITH 0.087 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 6.6192476 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0439631 :CTO002: TOTAL CHARGE IN SPHERE 2 = 31.6464131 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 120.00000 120.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14812.664077 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 371.096 0.000 0.000 371.096 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 371.096 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 371.096000000 partial forces ------- FeSe.scf0 -------- --------- :ITE578:578. ITERATION --------- :NATO : 2 INDEPENDEND AND 4 TOTAL ATOMS IN UNITCELL SUBSTANCE: FeSe LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.12881 7.12881 10.43450 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 530.28024 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 80 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.31312E+00 :EFG001: EFG = 0.47596 *10**21 V / m**2 V20 TOT/SRF= 0.41220 -0.05135 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.23798 0.00000 0.00000 -0.23798 0.00000 0.00000 0.00000 -0.23798 0.00000 0.00000 -0.23798 0.00000 0.00000 0.00000 0.47596 0.00000 0.00000 0.47596 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 Se VCOUL-ZERO = 0.13082E+00 :EFG002: EFG = -4.17137 *10**21 V / m**2 V20 TOT/SRF= -3.61251 0.01011 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 2.08569 0.00000 0.00000 2.08569 0.00000 0.00000 0.00000 2.08569 0.00000 0.00000 2.08569 0.00000 0.00000 0.00000 -4.17137 0.00000 0.00000 -4.17137 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 1791.355 0.000 0.000 1791.355 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.5541220E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.5541220E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4437945E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4437945E-03 :DEN : DENSITY INTEGRALS = -6223.899524 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.66007 0.65269 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.42788 -0.66007 -0.76781 v5,v5c,v5x 0.17340 0.65269 -0.47929 :VZERY:v0,v0c,v0x -0.69298 0.00000 -0.69298 v5,v5c,v5x -0.69298 0.00000 -0.69298 :VZERX:v0,v0c,v0x 0.07557 0.75356 -0.67799 v5,v5c,v5x 0.07557 0.75356 -0.67799 ------- FeSe.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5725 E(BOTTOM)= -3.610 E(TOP)= -3.535 LOCAL ORBITAL :E2_0001: E( 2)= 0.2300 E(BOTTOM)= -0.020 E(TOP)= 0.480 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Se :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= 0.3000 APW+lo :E2_0002: E( 2)= -3.1250 E(BOTTOM)= -3.160 E(TOP)= -3.090 LOCAL ORBITAL :E0_0002: E( 0)= -1.0100 E(BOTTOM)= -1.550 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 551LOs: 54 RKM= 7.99 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5723744 -3.5723744 -3.5639022 -3.5639022 -3.5604897 :EIG00006: -3.5586092 -3.1217480 -3.1216888 -3.1212328 -3.1212116 :EIG00011: -3.1208166 -3.1208166 -3.1207690 -3.1207690 -3.1201040 :EIG00016: -3.1200608 -0.6606197 -0.5692204 -0.0392467 0.0777121 :EIG00021: 0.0943403 0.0943403 0.1497729 0.1591354 0.1591354 :EIG00026: 0.2828886 0.2859156 0.3276263 0.3435678 0.3435678 :EIG00031: 0.3766580 0.4275525 0.5274196 0.5274196 0.5881816 :EIG00036: 0.7356321 0.7978193 0.8920752 0.8920752 0.9149358 :EIG00041: 1.2868490 1.3448616 1.3578934 1.3701307 1.3755632 :EIG00046: 1.3789117 1.3789117 1.4300975 1.4679161 1.4679161 :EIG00051: 1.5872822 1.5872822 1.6773758 1.7094803 1.8903344 :EIG00056: 1.9666547 ******************************************************** :KPT : NUMBER OF K-POINTS: 819 ------- FeSe.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00022: 22 0.081693 0.146694 2.00000000 :BAN00023: 23 0.100036 0.157088 2.00000000 :BAN00024: 24 0.120831 0.179035 2.00000000 :BAN00025: 25 0.156141 0.239194 2.00000000 :BAN00026: 26 0.200619 0.286663 2.00000000 :BAN00027: 27 0.221808 0.299456 2.00000000 :BAN00028: 28 0.223916 0.327626 2.00000000 :BAN00029: 29 0.267342 0.357570 1.92503569 :BAN00030: 30 0.267342 0.357570 1.86180337 :BAN00031: 31 0.304730 0.453449 0.11760944 :BAN00032: 32 0.304994 0.454691 0.09555149 :BAN00033: 33 0.391482 0.527420 0.00000000 :BAN00034: 34 0.391482 0.527420 0.00000000 :BAN00035: 35 0.588182 0.851620 0.00000000 :BAN00036: 36 0.694819 0.862263 0.00000000 :BAN00037: 37 0.771228 0.970573 0.00000000 Energy to separate low and high energystates: -0.08925 :NLDA : NUMBER OF ELECTRONS = 60.000 :FLDA : F E R M I - ENERGY = 0.82816 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 60.000 :FER : F E R M I - ENERGY = 0.42225 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.046400 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3853 6.4398 6.1770 0.0345 2.1286 4.3112 0.0000 1.3636 1.2277 1.2377 2.3479 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0625 -0.6212 6.0476 -3.5355 0.0565 -0.6156 0.0065 -0.7518 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3229 0.0526 0.3922 0.1024 6.1205 0.2516 0.0281 0.1450 :VZZ001: EFG INSIDE SPHERE 1 = 0.505881 UP TO R = 2.38000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.645975 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.4030 2.186510.0434 0.0107 0.7441 1.4424 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: 1.2989 -0.5904 0.0147 -0.6847 9.9819 -3.1209 0.0002 -2.7262 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.1041 0.0792 2.1717 0.0995 0.0615 0.2117 0.0105 0.2504 :VZZ002: EFG INSIDE SPHERE 2 = -4.166073 UP TO R = 2.11000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 60.000000 :SUM : SUM OF EIGENVALUES = -103.159556610 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.1037831495 = 26.1708974015 sum_i Sigma_oo(i)*n(i)/2= 81.8971405383 *n/2= 81.919887432 :EORB -0.707954333702 ------- FeSe.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.463231451 Ry :2S 001: 2S -59.387704468 Ry :2PP001: 2P* -51.089850008 Ry :2P 001: 2P -50.172433471 Ry :3S 001: 3S -6.058684299 Ry 2.ATOM Se 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 1420.252 0.000 0.000 -1420.252 :1S 002: 1S -918.024996471 Ry :2S 002: 2S -117.290801629 Ry :2PP002: 2P* -105.138365241 Ry :2P 002: 2P -102.068988100 Ry :3S 002: 3S -14.904191254 Ry :3PP002: 3P* -10.748895514 Ry :3P 002: 3P -10.317348197 Ry ------- FeSe.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.827631 0.000000 14883.078122 14888.905753 :RTO002: 2 54.266062 0.000000 39112.289448 39166.555510 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 6.6152076 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0454674 :NTO002: TOTAL CHARGE IN SPHERE 2 = 31.6455778 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 120.00000 119.99730 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 6.6192476 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0439631 :OTO002: TOTAL CHARGE IN SPHERE 2 = 31.6464131 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 120.00000 120.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0012037 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0007554 :DIS : CHARGE DISTANCE ( 0.0012037 for atom 1 spin 1) 0.0009795 :BIG check (qbig,qrms,qtot) 0.401D-03 0.711D-03 0.980D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 8.77591 DISTAN 0.0001420 :CHARG: CLM CHARGE TOTAL 3.20591 DISTAN 0.0002928 :REDuction and DMIX in Broyd: 1.0980 0.2000 :INFO : Dynamic rescale 0.404D+01 :INFO : Number of Memory Steps 8 Skipping 54 :INFO : Reduction 0.9929 Expected 0.0099 Next 0.0115 All 0.9921 :INFO : Bounds 0.874D-01 0.200D+00 0.873D+01 0.874D-01 :DIRM : MEMORY 8/8 RESCALE 4.040 RED 0.993 PRED 0.010 NEXT 0.011 :INFO : DMIXM and Projections 0.874D-01 0.115D-01 :DIRP : |BROYD|= 0.418D-04 |PRATT|= 0.289D-03 ANGLE= 110.9 DEGREES :DIRB : |BROYD|= 0.690D-04 |PRATT|= 0.154D-02 ANGLE= 102.3 DEGREES MSEC1 MIXING SCHEME WITH 0.087 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 6.6192423 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0439615 :CTO002: TOTAL CHARGE IN SPHERE 2 = 31.6464173 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 120.00000 120.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14812.664074 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 371.103 0.000 0.000 371.103 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 371.103 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 371.103000000 partial forces ------- FeSe.scf0 -------- --------- :ITE579:579. ITERATION --------- :NATO : 2 INDEPENDEND AND 4 TOTAL ATOMS IN UNITCELL SUBSTANCE: FeSe LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.12881 7.12881 10.43450 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 530.28024 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 80 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.31312E+00 :EFG001: EFG = 0.47610 *10**21 V / m**2 V20 TOT/SRF= 0.41231 -0.05135 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.23805 0.00000 0.00000 -0.23805 0.00000 0.00000 0.00000 -0.23805 0.00000 0.00000 -0.23805 0.00000 0.00000 0.00000 0.47610 0.00000 0.00000 0.47610 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 Se VCOUL-ZERO = 0.13082E+00 :EFG002: EFG = -4.17148 *10**21 V / m**2 V20 TOT/SRF= -3.61261 0.01011 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 2.08574 0.00000 0.00000 2.08574 0.00000 0.00000 0.00000 2.08574 0.00000 0.00000 2.08574 0.00000 0.00000 0.00000 -4.17148 0.00000 0.00000 -4.17148 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 1791.307 0.000 0.000 1791.307 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.5541162E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.5541162E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4437884E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4437884E-03 :DEN : DENSITY INTEGRALS = -6223.899762 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.66007 0.65269 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.42788 -0.66007 -0.76781 v5,v5c,v5x 0.17340 0.65269 -0.47929 :VZERY:v0,v0c,v0x -0.69298 0.00000 -0.69298 v5,v5c,v5x -0.69298 0.00000 -0.69298 :VZERX:v0,v0c,v0x 0.07557 0.75356 -0.67799 v5,v5c,v5x 0.07557 0.75356 -0.67799 ------- FeSe.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5725 E(BOTTOM)= -3.610 E(TOP)= -3.535 LOCAL ORBITAL :E2_0001: E( 2)= 0.2300 E(BOTTOM)= -0.020 E(TOP)= 0.480 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Se :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= 0.3000 APW+lo :E2_0002: E( 2)= -3.1250 E(BOTTOM)= -3.160 E(TOP)= -3.090 LOCAL ORBITAL :E0_0002: E( 0)= -1.0100 E(BOTTOM)= -1.550 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 551LOs: 54 RKM= 7.99 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5723733 -3.5723733 -3.5639011 -3.5639011 -3.5604894 :EIG00006: -3.5586090 -3.1217455 -3.1216863 -3.1212303 -3.1212091 :EIG00011: -3.1208140 -3.1208140 -3.1207664 -3.1207664 -3.1201013 :EIG00016: -3.1200580 -0.6606185 -0.5692191 -0.0392458 0.0777132 :EIG00021: 0.0943410 0.0943410 0.1497740 0.1591363 0.1591363 :EIG00026: 0.2828889 0.2859160 0.3276274 0.3435684 0.3435684 :EIG00031: 0.3766592 0.4275533 0.5274203 0.5274203 0.5881822 :EIG00036: 0.7356327 0.7978197 0.8920760 0.8920760 0.9149358 :EIG00041: 1.2868496 1.3448623 1.3578944 1.3701313 1.3755633 :EIG00046: 1.3789123 1.3789123 1.4300980 1.4679165 1.4679165 :EIG00051: 1.5872828 1.5872828 1.6773753 1.7094805 1.8903346 :EIG00056: 1.9666555 ******************************************************** :KPT : NUMBER OF K-POINTS: 819 ------- FeSe.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00022: 22 0.081694 0.146695 2.00000000 :BAN00023: 23 0.100037 0.157089 2.00000000 :BAN00024: 24 0.120832 0.179036 2.00000000 :BAN00025: 25 0.156142 0.239195 2.00000000 :BAN00026: 26 0.200620 0.286663 2.00000000 :BAN00027: 27 0.221809 0.299457 2.00000000 :BAN00028: 28 0.223917 0.327627 2.00000000 :BAN00029: 29 0.267343 0.357571 1.92503621 :BAN00030: 30 0.267343 0.357571 1.86180320 :BAN00031: 31 0.304731 0.453450 0.11760945 :BAN00032: 32 0.304995 0.454692 0.09555114 :BAN00033: 33 0.391482 0.527420 0.00000000 :BAN00034: 34 0.391482 0.527420 0.00000000 :BAN00035: 35 0.588182 0.851621 0.00000000 :BAN00036: 36 0.694819 0.862264 0.00000000 :BAN00037: 37 0.771229 0.970574 0.00000000 Energy to separate low and high energystates: -0.08925 :NLDA : NUMBER OF ELECTRONS = 60.000 :FLDA : F E R M I - ENERGY = 0.82816 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 60.000 :FER : F E R M I - ENERGY = 0.42225 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.046400 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3853 6.4398 6.1770 0.0345 2.1286 4.3112 0.0000 1.3636 1.2277 1.2377 2.3480 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0625 -0.6212 6.0476 -3.5355 0.0565 -0.6156 0.0065 -0.7518 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3229 0.0526 0.3922 0.1024 6.1205 0.2516 0.0281 0.1450 :VZZ001: EFG INSIDE SPHERE 1 = 0.505630 UP TO R = 2.38000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.645973 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.4030 2.186510.0434 0.0107 0.7441 1.4424 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: 1.2989 -0.5904 0.0147 -0.6847 9.9819 -3.1209 0.0002 -2.7262 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.1041 0.0792 2.1717 0.0995 0.0615 0.2117 0.0105 0.2504 :VZZ002: EFG INSIDE SPHERE 2 = -4.166030 UP TO R = 2.11000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 60.000000 :SUM : SUM OF EIGENVALUES = -103.159470793 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.1037831495 = 26.1708974015 sum_i Sigma_oo(i)*n(i)/2= 81.8971405383 *n/2= 81.919887432 :EORB -0.707954333702 ------- FeSe.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.463227328 Ry :2S 001: 2S -59.387702221 Ry :2PP001: 2P* -51.089847510 Ry :2P 001: 2P -50.172430996 Ry :3S 001: 3S -6.058683443 Ry 2.ATOM Se 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 1420.218 0.000 0.000 -1420.218 :1S 002: 1S -918.024994000 Ry :2S 002: 2S -117.290799058 Ry :2PP002: 2P* -105.138362695 Ry :2P 002: 2P -102.068985550 Ry :3S 002: 3S -14.904188559 Ry :3PP002: 3P* -10.748892830 Ry :3P 002: 3P -10.317345517 Ry ------- FeSe.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.827632 0.000000 14883.078014 14888.905646 :RTO002: 2 54.266023 0.000000 39112.289472 39166.555495 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 6.6152121 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0454674 :NTO002: TOTAL CHARGE IN SPHERE 2 = 31.6455756 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 120.00000 119.99730 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 6.6192423 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0439615 :OTO002: TOTAL CHARGE IN SPHERE 2 = 31.6464173 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 120.00000 120.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0012036 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0007607 :DIS : CHARGE DISTANCE ( 0.0012036 for atom 1 spin 1) 0.0009821 :BIG check (qbig,qrms,qtot) 0.401D-03 0.712D-03 0.982D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 8.77593 DISTAN 0.0001429 :CHARG: CLM CHARGE TOTAL 3.20591 DISTAN 0.0002931 :REDuction and DMIX in Broyd: 1.0980 0.2000 :INFO : Dynamic rescale 0.404D+01 :INFO : Number of Memory Steps 8 Skipping 55 :INFO : Reduction 1.0034 Expected 0.0115 Next 0.0091 All 1.0009 :INFO : Bounds 0.873D-01 0.200D+00 0.109D+02 0.873D-01 :DIRM : MEMORY 8/8 RESCALE 4.036 RED 1.003 PRED 0.011 NEXT 0.009 :INFO : DMIXM and Projections 0.873D-01 0.913D-02 :DIRP : |BROYD|= 0.529D-04 |PRATT|= 0.290D-03 ANGLE= 72.2 DEGREES :DIRB : |BROYD|= 0.903D-04 |PRATT|= 0.154D-02 ANGLE= 90.2 DEGREES MSEC1 MIXING SCHEME WITH 0.087 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 6.6192492 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0439612 :CTO002: TOTAL CHARGE IN SPHERE 2 = 31.6464142 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 120.00000 120.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14812.664074 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 371.089 0.000 0.000 371.089 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 371.089 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 371.089000000 partial forces ------- FeSe.scf0 -------- --------- :ITE580:580. ITERATION --------- :NATO : 2 INDEPENDEND AND 4 TOTAL ATOMS IN UNITCELL SUBSTANCE: FeSe LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.12881 7.12881 10.43450 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 530.28024 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 80 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.31312E+00 :EFG001: EFG = 0.47613 *10**21 V / m**2 V20 TOT/SRF= 0.41234 -0.05135 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.23806 0.00000 0.00000 -0.23806 0.00000 0.00000 0.00000 -0.23806 0.00000 0.00000 -0.23806 0.00000 0.00000 0.00000 0.47613 0.00000 0.00000 0.47613 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 Se VCOUL-ZERO = 0.13082E+00 :EFG002: EFG = -4.17081 *10**21 V / m**2 V20 TOT/SRF= -3.61202 0.01011 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 2.08540 0.00000 0.00000 2.08540 0.00000 0.00000 0.00000 2.08540 0.00000 0.00000 2.08540 0.00000 0.00000 0.00000 -4.17081 0.00000 0.00000 -4.17081 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 1791.271 0.000 0.000 1791.271 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.5541235E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.5541235E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4437949E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4437949E-03 :DEN : DENSITY INTEGRALS = -6223.899488 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.66007 0.65269 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.42788 -0.66007 -0.76781 v5,v5c,v5x 0.17340 0.65269 -0.47930 :VZERY:v0,v0c,v0x -0.69298 0.00000 -0.69298 v5,v5c,v5x -0.69298 0.00000 -0.69298 :VZERX:v0,v0c,v0x 0.07557 0.75356 -0.67799 v5,v5c,v5x 0.07557 0.75356 -0.67799 ------- FeSe.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5725 E(BOTTOM)= -3.610 E(TOP)= -3.535 LOCAL ORBITAL :E2_0001: E( 2)= 0.2300 E(BOTTOM)= -0.020 E(TOP)= 0.480 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Se :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= 0.3000 APW+lo :E2_0002: E( 2)= -3.1250 E(BOTTOM)= -3.160 E(TOP)= -3.090 LOCAL ORBITAL :E0_0002: E( 0)= -1.0100 E(BOTTOM)= -1.550 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 551LOs: 54 RKM= 7.99 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5723745 -3.5723745 -3.5639023 -3.5639023 -3.5604904 :EIG00006: -3.5586100 -3.1217478 -3.1216886 -3.1212326 -3.1212114 :EIG00011: -3.1208166 -3.1208166 -3.1207690 -3.1207690 -3.1201041 :EIG00016: -3.1200608 -0.6606191 -0.5692198 -0.0392467 0.0777123 :EIG00021: 0.0943404 0.0943404 0.1497731 0.1591358 0.1591358 :EIG00026: 0.2828882 0.2859151 0.3276263 0.3435676 0.3435676 :EIG00031: 0.3766580 0.4275523 0.5274195 0.5274195 0.5881820 :EIG00036: 0.7356324 0.7978192 0.8920753 0.8920753 0.9149357 :EIG00041: 1.2868486 1.3448611 1.3578935 1.3701308 1.3755631 :EIG00046: 1.3789120 1.3789120 1.4300978 1.4679160 1.4679160 :EIG00051: 1.5872821 1.5872821 1.6773761 1.7094805 1.8903349 :EIG00056: 1.9666547 ******************************************************** :KPT : NUMBER OF K-POINTS: 819 ------- FeSe.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00022: 22 0.081693 0.146694 2.00000000 :BAN00023: 23 0.100036 0.157088 2.00000000 :BAN00024: 24 0.120832 0.179035 2.00000000 :BAN00025: 25 0.156142 0.239194 2.00000000 :BAN00026: 26 0.200619 0.286663 2.00000000 :BAN00027: 27 0.221808 0.299456 2.00000000 :BAN00028: 28 0.223916 0.327626 2.00000000 :BAN00029: 29 0.267342 0.357570 1.92503594 :BAN00030: 30 0.267342 0.357570 1.86180332 :BAN00031: 31 0.304730 0.453449 0.11760951 :BAN00032: 32 0.304994 0.454691 0.09555123 :BAN00033: 33 0.391481 0.527420 0.00000000 :BAN00034: 34 0.391481 0.527420 0.00000000 :BAN00035: 35 0.588182 0.851620 0.00000000 :BAN00036: 36 0.694819 0.862263 0.00000000 :BAN00037: 37 0.771228 0.970573 0.00000000 Energy to separate low and high energystates: -0.08925 :NLDA : NUMBER OF ELECTRONS = 60.000 :FLDA : F E R M I - ENERGY = 0.82816 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 60.000 :FER : F E R M I - ENERGY = 0.42225 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.046402 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3853 6.4398 6.1770 0.0345 2.1286 4.3112 0.0000 1.3636 1.2277 1.2377 2.3480 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0625 -0.6212 6.0476 -3.5355 0.0565 -0.6156 0.0065 -0.7518 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3229 0.0526 0.3922 0.1024 6.1205 0.2516 0.0281 0.1450 :VZZ001: EFG INSIDE SPHERE 1 = 0.505719 UP TO R = 2.38000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.645974 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.4030 2.186510.0434 0.0107 0.7441 1.4424 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: 1.2989 -0.5904 0.0147 -0.6847 9.9819 -3.1209 0.0002 -2.7262 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.1041 0.0792 2.1717 0.0995 0.0615 0.2117 0.0105 0.2504 :VZZ002: EFG INSIDE SPHERE 2 = -4.166159 UP TO R = 2.11000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 60.000000 :SUM : SUM OF EIGENVALUES = -103.159556114 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.1037831495 = 26.1708974015 sum_i Sigma_oo(i)*n(i)/2= 81.8971405383 *n/2= 81.919887432 :EORB -0.707954333702 ------- FeSe.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.463233360 Ry :2S 001: 2S -59.387705275 Ry :2PP001: 2P* -51.089850953 Ry :2P 001: 2P -50.172434404 Ry :3S 001: 3S -6.058684641 Ry 2.ATOM Se 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 1420.205 0.000 0.000 -1420.205 :1S 002: 1S -918.024997309 Ry :2S 002: 2S -117.290802277 Ry :2PP002: 2P* -105.138365931 Ry :2P 002: 2P -102.068988783 Ry :3S 002: 3S -14.904191190 Ry :3PP002: 3P* -10.748895447 Ry :3P 002: 3P -10.317348115 Ry ------- FeSe.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.827631 0.000000 14883.078172 14888.905803 :RTO002: 2 54.266044 0.000000 39112.289461 39166.555505 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 6.6152074 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0454691 :NTO002: TOTAL CHARGE IN SPHERE 2 = 31.6455762 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 120.00000 119.99730 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 6.6192492 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0439612 :OTO002: TOTAL CHARGE IN SPHERE 2 = 31.6464142 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 120.00000 120.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0012066 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0007582 :DIS : CHARGE DISTANCE ( 0.0012066 for atom 1 spin 1) 0.0009824 :BIG check (qbig,qrms,qtot) 0.402D-03 0.713D-03 0.982D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 8.77591 DISTAN 0.0001421 :CHARG: CLM CHARGE TOTAL 3.20591 DISTAN 0.0002934 :REDuction and DMIX in Broyd: 1.0980 0.2000 :INFO : Dynamic rescale 0.403D+01 :INFO : Number of Memory Steps 8 Skipping 56 :INFO : Reduction 0.9980 Expected 0.0091 Next 0.0063 All 1.0010 :INFO : Bounds 0.872D-01 0.200D+00 0.159D+02 0.872D-01 :DIRM : MEMORY 8/8 RESCALE 4.032 RED 0.998 PRED 0.009 NEXT 0.006 :INFO : DMIXM and Projections 0.872D-01 0.628D-02 :DIRP : |BROYD|= 0.469D-04 |PRATT|= 0.288D-03 ANGLE= 77.3 DEGREES :DIRB : |BROYD|= 0.668D-04 |PRATT|= 0.154D-02 ANGLE= 79.5 DEGREES MSEC1 MIXING SCHEME WITH 0.087 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 6.6192499 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0439602 :CTO002: TOTAL CHARGE IN SPHERE 2 = 31.6464149 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 120.00000 120.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14812.664074 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 371.066 0.000 0.000 371.066 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 0.000 371.066 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 371.066000000 partial forces ------- FeSe.scf0 -------- --------- :ITE581:581. ITERATION --------- :NATO : 2 INDEPENDEND AND 4 TOTAL ATOMS IN UNITCELL SUBSTANCE: FeSe LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.12881 7.12881 10.43450 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 530.28024 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 80 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.31312E+00 :EFG001: EFG = 0.47607 *10**21 V / m**2 V20 TOT/SRF= 0.41229 -0.05134 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.23804 0.00000 0.00000 -0.23804 0.00000 0.00000 0.00000 -0.23804 0.00000 0.00000 -0.23804 0.00000 0.00000 0.00000 0.47607 0.00000 0.00000 0.47607 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 Se VCOUL-ZERO = 0.13082E+00 :EFG002: EFG = -4.16974 *10**21 V / m**2 V20 TOT/SRF= -3.61110 0.01012 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 2.08487 0.00000 0.00000 2.08487 0.00000 0.00000 0.00000 2.08487 0.00000 0.00000 2.08487 0.00000 0.00000 0.00000 -4.16974 0.00000 0.00000 -4.16974 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 1791.243 0.000 0.000 1791.243 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.5541608E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.5541608E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4437987E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4437987E-03 :DEN : DENSITY INTEGRALS = -6223.899557 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.66007 0.65269 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.42788 -0.66007 -0.76781 v5,v5c,v5x 0.17340 0.65269 -0.47930 :VZERY:v0,v0c,v0x -0.69298 0.00000 -0.69298 v5,v5c,v5x -0.69298 0.00000 -0.69298 :VZERX:v0,v0c,v0x 0.07557 0.75356 -0.67799 v5,v5c,v5x 0.07557 0.75356 -0.67799 ------- FeSe.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5725 E(BOTTOM)= -3.610 E(TOP)= -3.535 LOCAL ORBITAL :E2_0001: E( 2)= 0.2300 E(BOTTOM)= -0.020 E(TOP)= 0.480 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Se :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= 0.3000 APW+lo :E2_0002: E( 2)= -3.1250 E(BOTTOM)= -3.160 E(TOP)= -3.090 LOCAL ORBITAL :E0_0002: E( 0)= -1.0100 E(BOTTOM)= -1.550 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 551LOs: 54 RKM= 7.99 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5723746 -3.5723746 -3.5639024 -3.5639024 -3.5604900 :EIG00006: -3.5586096 -3.1217467 -3.1216875 -3.1212315 -3.1212103 :EIG00011: -3.1208158 -3.1208158 -3.1207682 -3.1207682 -3.1201034 :EIG00016: -3.1200601 -0.6606190 -0.5692196 -0.0392468 0.0777122 :EIG00021: 0.0943405 0.0943405 0.1497731 0.1591358 0.1591358 :EIG00026: 0.2828883 0.2859152 0.3276262 0.3435677 0.3435677 :EIG00031: 0.3766579 0.4275521 0.5274197 0.5274197 0.5881819 :EIG00036: 0.7356325 0.7978191 0.8920753 0.8920753 0.9149358 :EIG00041: 1.2868484 1.3448603 1.3578933 1.3701307 1.3755629 :EIG00046: 1.3789117 1.3789117 1.4300978 1.4679159 1.4679159 :EIG00051: 1.5872820 1.5872820 1.6773760 1.7094807 1.8903350 :EIG00056: 1.9666545 ******************************************************** :KPT : NUMBER OF K-POINTS: 819 ------- FeSe.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00022: 22 0.081693 0.146694 2.00000000 :BAN00023: 23 0.100036 0.157088 2.00000000 :BAN00024: 24 0.120832 0.179035 2.00000000 :BAN00025: 25 0.156142 0.239194 2.00000000 :BAN00026: 26 0.200619 0.286663 2.00000000 :BAN00027: 27 0.221808 0.299456 2.00000000 :BAN00028: 28 0.223916 0.327626 2.00000000 :BAN00029: 29 0.267342 0.357570 1.92503581 :BAN00030: 30 0.267342 0.357570 1.86180325 :BAN00031: 31 0.304730 0.453449 0.11760956 :BAN00032: 32 0.304994 0.454691 0.09555137 :BAN00033: 33 0.391481 0.527420 0.00000000 :BAN00034: 34 0.391481 0.527420 0.00000000 :BAN00035: 35 0.588182 0.851620 0.00000000 :BAN00036: 36 0.694819 0.862263 0.00000000 :BAN00037: 37 0.771228 0.970573 0.00000000 Energy to separate low and high energystates: -0.08925 :NLDA : NUMBER OF ELECTRONS = 60.000 :FLDA : F E R M I - ENERGY = 0.82816 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 60.000 :FER : F E R M I - ENERGY = 0.42225 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.046401 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3853 6.4398 6.1770 0.0345 2.1286 4.3112 0.0000 1.3636 1.2277 1.2377 2.3480 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0625 -0.6212 6.0476 -3.5355 0.0565 -0.6156 0.0065 -0.7518 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3229 0.0526 0.3922 0.1024 6.1205 0.2516 0.0281 0.1450 :VZZ001: EFG INSIDE SPHERE 1 = 0.505864 UP TO R = 2.38000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.645973 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.4030 2.186510.0434 0.0107 0.7441 1.4424 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: 1.2989 -0.5904 0.0147 -0.6847 9.9819 -3.1209 0.0002 -2.7262 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.1041 0.0792 2.1717 0.0995 0.0615 0.2117 0.0105 0.2504 :VZZ002: EFG INSIDE SPHERE 2 = -4.166249 UP TO R = 2.11000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 60.000000 :SUM : SUM OF EIGENVALUES = -103.159535071 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.1037831495 = 26.1708974015 sum_i Sigma_oo(i)*n(i)/2= 81.8971405383 *n/2= 81.919887432 :EORB -0.707954333702 ------- FeSe.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.463235108 Ry :2S 001: 2S -59.387705336 Ry :2PP001: 2P* -51.089851213 Ry :2P 001: 2P -50.172434646 Ry :3S 001: 3S -6.058684487 Ry 2.ATOM Se 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 1420.192 0.000 0.000 -1420.192 :1S 002: 1S -918.024994917 Ry :2S 002: 2S -117.290800258 Ry :2PP002: 2P* -105.138363830 Ry :2P 002: 2P -102.068986694 Ry :3S 002: 3S -14.904190239 Ry :3PP002: 3P* -10.748894496 Ry :3P 002: 3P -10.317347184 Ry ------- FeSe.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.827634 0.000000 14883.078222 14888.905856 :RTO002: 2 54.266031 0.000000 39112.289424 39166.555455 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 6.6152095 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0454688 :NTO002: TOTAL CHARGE IN SPHERE 2 = 31.6455755 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 120.00000 119.99730 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 6.6192499 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0439602 :OTO002: TOTAL CHARGE IN SPHERE 2 = 31.6464149 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 120.00000 120.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0012054 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0007592 :DIS : CHARGE DISTANCE ( 0.0012054 for atom 1 spin 1) 0.0009823 :BIG check (qbig,qrms,qtot) 0.402D-03 0.712D-03 0.982D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 8.77590 DISTAN 0.0001418 :CHARG: CLM CHARGE TOTAL 3.20591 DISTAN 0.0002931 :REDuction and DMIX in Broyd: 1.0980 0.2000 :INFO : Dynamic rescale 0.402D+01 :INFO : Number of Memory Steps 8 Skipping 57 :INFO : Reduction 0.9984 Expected 0.0063 Next 0.0059 All 0.9990 :INFO : Bounds 0.873D-01 0.200D+00 0.168D+02 0.873D-01 :DIRM : MEMORY 8/8 RESCALE 4.021 RED 0.998 PRED 0.006 NEXT 0.006 :INFO : DMIXM and Projections 0.873D-01 0.595D-02 :DIRP : |BROYD|= 0.204D-04 |PRATT|= 0.287D-03 ANGLE= 70.9 DEGREES :DIRB : |BROYD|= 0.385D-04 |PRATT|= 0.154D-02 ANGLE= 58.7 DEGREES MSEC1 MIXING SCHEME WITH 0.087 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 6.6192493 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0439605 :CTO002: TOTAL CHARGE IN SPHERE 2 = 31.6464148 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 120.00000 120.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14812.664074 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 371.051 0.000 0.000 371.051 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 371.051 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 371.051000000 partial forces ------- FeSe.scf0 -------- --------- :ITE582:582. ITERATION --------- :NATO : 2 INDEPENDEND AND 4 TOTAL ATOMS IN UNITCELL SUBSTANCE: FeSe LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.12881 7.12881 10.43450 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 530.28024 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 80 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.31312E+00 :EFG001: EFG = 0.47594 *10**21 V / m**2 V20 TOT/SRF= 0.41218 -0.05134 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.23797 0.00000 0.00000 -0.23797 0.00000 0.00000 0.00000 -0.23797 0.00000 0.00000 -0.23797 0.00000 0.00000 0.00000 0.47594 0.00000 0.00000 0.47594 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 Se VCOUL-ZERO = 0.13082E+00 :EFG002: EFG = -4.16941 *10**21 V / m**2 V20 TOT/SRF= -3.61082 0.01012 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 2.08471 0.00000 0.00000 2.08471 0.00000 0.00000 0.00000 2.08471 0.00000 0.00000 2.08471 0.00000 0.00000 0.00000 -4.16941 0.00000 0.00000 -4.16941 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 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 0.5541814E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.5541814E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4438002E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4438002E-03 :DEN : DENSITY INTEGRALS = -6223.899620 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.66007 0.65269 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.42788 -0.66007 -0.76781 v5,v5c,v5x 0.17340 0.65269 -0.47930 :VZERY:v0,v0c,v0x -0.69298 0.00000 -0.69298 v5,v5c,v5x -0.69298 0.00000 -0.69298 :VZERX:v0,v0c,v0x 0.07557 0.75356 -0.67799 v5,v5c,v5x 0.07557 0.75356 -0.67799 ------- FeSe.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5725 E(BOTTOM)= -3.610 E(TOP)= -3.535 LOCAL ORBITAL :E2_0001: E( 2)= 0.2300 E(BOTTOM)= -0.020 E(TOP)= 0.480 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Se :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= 0.3000 APW+lo :E2_0002: E( 2)= -3.1250 E(BOTTOM)= -3.160 E(TOP)= -3.090 LOCAL ORBITAL :E0_0002: E( 0)= -1.0100 E(BOTTOM)= -1.550 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 551LOs: 54 RKM= 7.99 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5723744 -3.5723744 -3.5639022 -3.5639022 -3.5604892 :EIG00006: -3.5586088 -3.1217463 -3.1216872 -3.1212312 -3.1212099 :EIG00011: -3.1208155 -3.1208155 -3.1207679 -3.1207679 -3.1201031 :EIG00016: -3.1200598 -0.6606191 -0.5692197 -0.0392467 0.0777122 :EIG00021: 0.0943406 0.0943406 0.1497731 0.1591358 0.1591358 :EIG00026: 0.2828887 0.2859155 0.3276263 0.3435680 0.3435680 :EIG00031: 0.3766579 0.4275521 0.5274199 0.5274199 0.5881818 :EIG00036: 0.7356325 0.7978192 0.8920752 0.8920752 0.9149358 :EIG00041: 1.2868486 1.3448600 1.3578933 1.3701306 1.3755629 :EIG00046: 1.3789115 1.3789115 1.4300977 1.4679158 1.4679158 :EIG00051: 1.5872820 1.5872820 1.6773758 1.7094808 1.8903349 :EIG00056: 1.9666546 ******************************************************** :KPT : NUMBER OF K-POINTS: 819 ------- FeSe.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00022: 22 0.081693 0.146694 2.00000000 :BAN00023: 23 0.100036 0.157088 2.00000000 :BAN00024: 24 0.120832 0.179035 2.00000000 :BAN00025: 25 0.156142 0.239194 2.00000000 :BAN00026: 26 0.200620 0.286663 2.00000000 :BAN00027: 27 0.221808 0.299456 2.00000000 :BAN00028: 28 0.223916 0.327626 2.00000000 :BAN00029: 29 0.267342 0.357570 1.92503563 :BAN00030: 30 0.267342 0.357570 1.86180312 :BAN00031: 31 0.304730 0.453449 0.11760963 :BAN00032: 32 0.304994 0.454691 0.09555162 :BAN00033: 33 0.391482 0.527420 0.00000000 :BAN00034: 34 0.391482 0.527420 0.00000000 :BAN00035: 35 0.588182 0.851620 0.00000000 :BAN00036: 36 0.694819 0.862263 0.00000000 :BAN00037: 37 0.771228 0.970573 0.00000000 Energy to separate low and high energystates: -0.08925 :NLDA : NUMBER OF ELECTRONS = 60.000 :FLDA : F E R M I - ENERGY = 0.82816 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 60.000 :FER : F E R M I - ENERGY = 0.42225 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.046400 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3853 6.4398 6.1770 0.0345 2.1286 4.3112 0.0000 1.3636 1.2277 1.2377 2.3479 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0625 -0.6212 6.0476 -3.5355 0.0565 -0.6156 0.0065 -0.7518 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3229 0.0526 0.3922 0.1024 6.1205 0.2516 0.0281 0.1450 :VZZ001: EFG INSIDE SPHERE 1 = 0.506046 UP TO R = 2.38000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.645974 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.4030 2.186510.0434 0.0107 0.7441 1.4424 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: 1.2989 -0.5904 0.0147 -0.6847 9.9819 -3.1209 0.0002 -2.7262 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.1041 0.0792 2.1717 0.0995 0.0615 0.2117 0.0105 0.2504 :VZZ002: EFG INSIDE SPHERE 2 = -4.166218 UP TO R = 2.11000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 60.000000 :SUM : SUM OF EIGENVALUES = -103.159522899 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.1037831495 = 26.1708974015 sum_i Sigma_oo(i)*n(i)/2= 81.8971405383 *n/2= 81.919887432 :EORB -0.707954333702 ------- FeSe.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.463233512 Ry :2S 001: 2S -59.387704169 Ry :2PP001: 2P* -51.089849983 Ry :2P 001: 2P -50.172433423 Ry :3S 001: 3S -6.058684079 Ry 2.ATOM Se 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 1420.210 0.000 0.000 -1420.210 :1S 002: 1S -918.024993827 Ry :2S 002: 2S -117.290799423 Ry :2PP002: 2P* -105.138362948 Ry :2P 002: 2P -102.068985818 Ry :3S 002: 3S -14.904189919 Ry :3PP002: 3P* -10.748894178 Ry :3P 002: 3P -10.317346874 Ry ------- FeSe.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.827635 0.000000 14883.078204 14888.905839 :RTO002: 2 54.266030 0.000000 39112.289410 39166.555441 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 6.6152115 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0454673 :NTO002: TOTAL CHARGE IN SPHERE 2 = 31.6455760 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 120.00000 119.99730 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 6.6192493 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0439605 :OTO002: TOTAL CHARGE IN SPHERE 2 = 31.6464148 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 120.00000 120.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0012034 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0007584 :DIS : CHARGE DISTANCE ( 0.0012034 for atom 1 spin 1) 0.0009809 :BIG check (qbig,qrms,qtot) 0.401D-03 0.711D-03 0.981D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 8.77590 DISTAN 0.0001415 :CHARG: CLM CHARGE TOTAL 3.20591 DISTAN 0.0002926 :REDuction and DMIX in Broyd: 1.0980 0.2000 :INFO : Dynamic rescale 0.402D+01 :INFO : Number of Memory Steps 8 Skipping 58 :INFO : Reduction 0.9981 Expected 0.0059 Next 0.0087 All 0.9981 :INFO : Bounds 0.875D-01 0.200D+00 0.115D+02 0.875D-01 :DIRM : MEMORY 8/8 RESCALE 4.016 RED 0.998 PRED 0.006 NEXT 0.009 :INFO : DMIXM and Projections 0.875D-01 0.868D-02 :DIRP : |BROYD|= 0.131D-04 |PRATT|= 0.286D-03 ANGLE= 57.2 DEGREES :DIRB : |BROYD|= 0.220D-04 |PRATT|= 0.154D-02 ANGLE= 89.7 DEGREES MSEC1 MIXING SCHEME WITH 0.087 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 6.6192517 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0439596 :CTO002: TOTAL CHARGE IN SPHERE 2 = 31.6464146 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 120.00000 120.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14812.664074 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 371.059 0.000 0.000 371.059 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 0.000 371.059 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 371.059000000 partial forces ------- FeSe.scf0 -------- --------- :ITE583:583. ITERATION --------- :NATO : 2 INDEPENDEND AND 4 TOTAL ATOMS IN UNITCELL SUBSTANCE: FeSe LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.12881 7.12881 10.43450 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 530.28024 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 80 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.31312E+00 :EFG001: EFG = 0.47605 *10**21 V / m**2 V20 TOT/SRF= 0.41227 -0.05134 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.23802 0.00000 0.00000 -0.23802 0.00000 0.00000 0.00000 -0.23802 0.00000 0.00000 -0.23802 0.00000 0.00000 0.00000 0.47605 0.00000 0.00000 0.47605 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 Se VCOUL-ZERO = 0.13082E+00 :EFG002: EFG = -4.16915 *10**21 V / m**2 V20 TOT/SRF= -3.61059 0.01012 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 2.08457 0.00000 0.00000 2.08457 0.00000 0.00000 0.00000 2.08457 0.00000 0.00000 2.08457 0.00000 0.00000 0.00000 -4.16915 0.00000 0.00000 -4.16915 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 1791.282 0.000 0.000 1791.282 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.5541767E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.5541767E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4438015E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4438015E-03 :DEN : DENSITY INTEGRALS = -6223.899634 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.66007 0.65269 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.42788 -0.66007 -0.76781 v5,v5c,v5x 0.17340 0.65269 -0.47930 :VZERY:v0,v0c,v0x -0.69298 0.00000 -0.69298 v5,v5c,v5x -0.69298 0.00000 -0.69298 :VZERX:v0,v0c,v0x 0.07557 0.75356 -0.67799 v5,v5c,v5x 0.07557 0.75356 -0.67799 ------- FeSe.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5725 E(BOTTOM)= -3.610 E(TOP)= -3.535 LOCAL ORBITAL :E2_0001: E( 2)= 0.2300 E(BOTTOM)= -0.020 E(TOP)= 0.480 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Se :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= 0.3000 APW+lo :E2_0002: E( 2)= -3.1250 E(BOTTOM)= -3.160 E(TOP)= -3.090 LOCAL ORBITAL :E0_0002: E( 0)= -1.0100 E(BOTTOM)= -1.550 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 551LOs: 54 RKM= 7.99 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5723749 -3.5723749 -3.5639027 -3.5639027 -3.5604898 :EIG00006: -3.5586094 -3.1217460 -3.1216869 -3.1212308 -3.1212096 :EIG00011: -3.1208152 -3.1208152 -3.1207676 -3.1207676 -3.1201028 :EIG00016: -3.1200595 -0.6606192 -0.5692198 -0.0392468 0.0777120 :EIG00021: 0.0943402 0.0943402 0.1497727 0.1591356 0.1591356 :EIG00026: 0.2828882 0.2859151 0.3276258 0.3435675 0.3435675 :EIG00031: 0.3766575 0.4275521 0.5274196 0.5274196 0.5881817 :EIG00036: 0.7356323 0.7978189 0.8920752 0.8920752 0.9149356 :EIG00041: 1.2868485 1.3448599 1.3578932 1.3701305 1.3755629 :EIG00046: 1.3789114 1.3789114 1.4300976 1.4679157 1.4679157 :EIG00051: 1.5872819 1.5872819 1.6773759 1.7094807 1.8903350 :EIG00056: 1.9666544 ******************************************************** :KPT : NUMBER OF K-POINTS: 819 ------- FeSe.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00022: 22 0.081693 0.146694 2.00000000 :BAN00023: 23 0.100036 0.157087 2.00000000 :BAN00024: 24 0.120831 0.179035 2.00000000 :BAN00025: 25 0.156142 0.239194 2.00000000 :BAN00026: 26 0.200619 0.286663 2.00000000 :BAN00027: 27 0.221808 0.299456 2.00000000 :BAN00028: 28 0.223916 0.327626 2.00000000 :BAN00029: 29 0.267342 0.357570 1.92503557 :BAN00030: 30 0.267342 0.357570 1.86180351 :BAN00031: 31 0.304730 0.453449 0.11760951 :BAN00032: 32 0.304994 0.454691 0.09555141 :BAN00033: 33 0.391481 0.527420 0.00000000 :BAN00034: 34 0.391481 0.527420 0.00000000 :BAN00035: 35 0.588182 0.851620 0.00000000 :BAN00036: 36 0.694819 0.862263 0.00000000 :BAN00037: 37 0.771227 0.970573 0.00000000 Energy to separate low and high energystates: -0.08925 :NLDA : NUMBER OF ELECTRONS = 60.000 :FLDA : F E R M I - ENERGY = 0.82816 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 60.000 :FER : F E R M I - ENERGY = 0.42225 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.046402 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3853 6.4398 6.1770 0.0345 2.1286 4.3112 0.0000 1.3636 1.2277 1.2377 2.3479 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0625 -0.6212 6.0476 -3.5355 0.0565 -0.6156 0.0065 -0.7518 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3229 0.0526 0.3922 0.1024 6.1205 0.2516 0.0281 0.1450 :VZZ001: EFG INSIDE SPHERE 1 = 0.505992 UP TO R = 2.38000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.645972 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.4030 2.186510.0434 0.0107 0.7441 1.4424 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: 1.2989 -0.5904 0.0147 -0.6847 9.9819 -3.1209 0.0002 -2.7262 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.1041 0.0792 2.1717 0.0995 0.0615 0.2117 0.0105 0.2504 :VZZ002: EFG INSIDE SPHERE 2 = -4.166222 UP TO R = 2.11000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 60.000000 :SUM : SUM OF EIGENVALUES = -103.159531108 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.1037831495 = 26.1708974015 sum_i Sigma_oo(i)*n(i)/2= 81.8971405383 *n/2= 81.919887432 :EORB -0.707954333702 ------- FeSe.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.463233221 Ry :2S 001: 2S -59.387704465 Ry :2PP001: 2P* -51.089850215 Ry :2P 001: 2P -50.172433660 Ry :3S 001: 3S -6.058684614 Ry 2.ATOM Se 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 1420.219 0.000 0.000 -1420.219 :1S 002: 1S -918.024992605 Ry :2S 002: 2S -117.290798364 Ry :2PP002: 2P* -105.138361847 Ry :2P 002: 2P -102.068984722 Ry :3S 002: 3S -14.904189618 Ry :3PP002: 3P* -10.748893877 Ry :3P 002: 3P -10.317346588 Ry ------- FeSe.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.827637 0.000000 14883.078231 14888.905867 :RTO002: 2 54.266031 0.000000 39112.289368 39166.555399 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 6.6152088 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0454697 :NTO002: TOTAL CHARGE IN SPHERE 2 = 31.6455749 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 120.00000 119.99730 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 6.6192517 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0439596 :OTO002: TOTAL CHARGE IN SPHERE 2 = 31.6464146 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 120.00000 120.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0012058 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0007591 :DIS : CHARGE DISTANCE ( 0.0012058 for atom 1 spin 1) 0.0009825 :BIG check (qbig,qrms,qtot) 0.402D-03 0.712D-03 0.982D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 8.77589 DISTAN 0.0001413 :CHARG: CLM CHARGE TOTAL 3.20591 DISTAN 0.0002928 :REDuction and DMIX in Broyd: 1.0980 0.2000 :INFO : Dynamic rescale 0.403D+01 :INFO : Number of Memory Steps 8 Skipping 59 :INFO : Reduction 0.9996 Expected 0.0087 Next 0.0029 All 1.0009 :INFO : Bounds 0.874D-01 0.200D+00 0.349D+02 0.874D-01 :DIRM : MEMORY 8/8 RESCALE 4.035 RED 1.000 PRED 0.009 NEXT 0.003 :INFO : DMIXM and Projections 0.874D-01 0.287D-02 :DIRP : |BROYD|= 0.386D-04 |PRATT|= 0.287D-03 ANGLE= 119.9 DEGREES :DIRB : |BROYD|= 0.702D-04 |PRATT|= 0.154D-02 ANGLE= 78.5 DEGREES MSEC1 MIXING SCHEME WITH 0.087 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 6.6192441 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0439626 :CTO002: TOTAL CHARGE IN SPHERE 2 = 31.6464154 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 120.00000 120.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14812.664075 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 371.063 0.000 0.000 371.063 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 371.063 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 371.063000000 partial forces ------- FeSe.scf0 -------- --------- :ITE584:584. ITERATION --------- :NATO : 2 INDEPENDEND AND 4 TOTAL ATOMS IN UNITCELL SUBSTANCE: FeSe LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.12881 7.12881 10.43450 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 530.28024 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 80 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.31312E+00 :EFG001: EFG = 0.47561 *10**21 V / m**2 V20 TOT/SRF= 0.41189 -0.05135 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.23780 0.00000 0.00000 -0.23780 0.00000 0.00000 0.00000 -0.23780 0.00000 0.00000 -0.23780 0.00000 0.00000 0.00000 0.47561 0.00000 0.00000 0.47561 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 Se VCOUL-ZERO = 0.13082E+00 :EFG002: EFG = -4.16991 *10**21 V / m**2 V20 TOT/SRF= -3.61125 0.01012 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 2.08495 0.00000 0.00000 2.08495 0.00000 0.00000 0.00000 2.08495 0.00000 0.00000 2.08495 0.00000 0.00000 0.00000 -4.16991 0.00000 0.00000 -4.16991 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 1791.263 0.000 0.000 1791.263 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.5542007E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.5542007E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4437983E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4437983E-03 :DEN : DENSITY INTEGRALS = -6223.899613 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.66007 0.65269 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.42788 -0.66007 -0.76781 v5,v5c,v5x 0.17340 0.65269 -0.47930 :VZERY:v0,v0c,v0x -0.69298 0.00000 -0.69298 v5,v5c,v5x -0.69298 0.00000 -0.69298 :VZERX:v0,v0c,v0x 0.07557 0.75356 -0.67799 v5,v5c,v5x 0.07557 0.75356 -0.67799 ------- FeSe.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5725 E(BOTTOM)= -3.610 E(TOP)= -3.535 LOCAL ORBITAL :E2_0001: E( 2)= 0.2300 E(BOTTOM)= -0.020 E(TOP)= 0.480 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Se :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= 0.3000 APW+lo :E2_0002: E( 2)= -3.1250 E(BOTTOM)= -3.160 E(TOP)= -3.090 LOCAL ORBITAL :E0_0002: E( 0)= -1.0100 E(BOTTOM)= -1.550 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 551LOs: 54 RKM= 7.99 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5723736 -3.5723736 -3.5639013 -3.5639013 -3.5604876 :EIG00006: -3.5586071 -3.1217468 -3.1216876 -3.1212316 -3.1212104 :EIG00011: -3.1208159 -3.1208159 -3.1207683 -3.1207683 -3.1201036 :EIG00016: -3.1200603 -0.6606191 -0.5692196 -0.0392467 0.0777123 :EIG00021: 0.0943412 0.0943412 0.1497735 0.1591361 0.1591361 :EIG00026: 0.2828899 0.2859166 0.3276269 0.3435689 0.3435689 :EIG00031: 0.3766586 0.4275523 0.5274206 0.5274206 0.5881817 :EIG00036: 0.7356326 0.7978197 0.8920752 0.8920752 0.9149364 :EIG00041: 1.2868489 1.3448604 1.3578933 1.3701309 1.3755629 :EIG00046: 1.3789115 1.3789115 1.4300979 1.4679160 1.4679160 :EIG00051: 1.5872821 1.5872821 1.6773753 1.7094810 1.8903345 :EIG00056: 1.9666548 ******************************************************** :KPT : NUMBER OF K-POINTS: 819 ------- FeSe.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00022: 22 0.081694 0.146694 2.00000000 :BAN00023: 23 0.100037 0.157088 2.00000000 :BAN00024: 24 0.120832 0.179036 2.00000000 :BAN00025: 25 0.156142 0.239195 2.00000000 :BAN00026: 26 0.200620 0.286664 2.00000000 :BAN00027: 27 0.221808 0.299457 2.00000000 :BAN00028: 28 0.223917 0.327627 2.00000000 :BAN00029: 29 0.267343 0.357571 1.92503549 :BAN00030: 30 0.267343 0.357571 1.86180260 :BAN00031: 31 0.304731 0.453449 0.11760974 :BAN00032: 32 0.304996 0.454692 0.09555218 :BAN00033: 33 0.391483 0.527421 0.00000000 :BAN00034: 34 0.391483 0.527421 0.00000000 :BAN00035: 35 0.588182 0.851620 0.00000000 :BAN00036: 36 0.694819 0.862263 0.00000000 :BAN00037: 37 0.771228 0.970573 0.00000000 Energy to separate low and high energystates: -0.08925 :NLDA : NUMBER OF ELECTRONS = 60.000 :FLDA : F E R M I - ENERGY = 0.82816 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 60.000 :FER : F E R M I - ENERGY = 0.42225 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.046395 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3853 6.4398 6.1770 0.0345 2.1286 4.3112 0.0000 1.3636 1.2277 1.2377 2.3479 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0625 -0.6212 6.0476 -3.5355 0.0565 -0.6156 0.0065 -0.7518 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3229 0.0526 0.3922 0.1024 6.1205 0.2516 0.0281 0.1450 :VZZ001: EFG INSIDE SPHERE 1 = 0.506272 UP TO R = 2.38000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.645975 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.4030 2.186510.0434 0.0107 0.7441 1.4424 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: 1.2989 -0.5904 0.0147 -0.6847 9.9819 -3.1209 0.0002 -2.7262 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.1041 0.0792 2.1717 0.0995 0.0615 0.2117 0.0105 0.2504 :VZZ002: EFG INSIDE SPHERE 2 = -4.166265 UP TO R = 2.11000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 60.000000 :SUM : SUM OF EIGENVALUES = -103.159505416 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.1037831495 = 26.1708974015 sum_i Sigma_oo(i)*n(i)/2= 81.8971405383 *n/2= 81.919887432 :EORB -0.707954333702 ------- FeSe.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.463233579 Ry :2S 001: 2S -59.387703025 Ry :2PP001: 2P* -51.089848961 Ry :2P 001: 2P -50.172432389 Ry :3S 001: 3S -6.058682911 Ry 2.ATOM Se 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 1420.201 0.000 0.000 -1420.201 :1S 002: 1S -918.024995867 Ry :2S 002: 2S -117.290801208 Ry :2PP002: 2P* -105.138364803 Ry :2P 002: 2P -102.068987663 Ry :3S 002: 3S -14.904190386 Ry :3PP002: 3P* -10.748894644 Ry :3P 002: 3P -10.317347315 Ry ------- FeSe.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.827636 0.000000 14883.078129 14888.905765 :RTO002: 2 54.266031 0.000000 39112.289498 39166.555529 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 6.6152166 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0454628 :NTO002: TOTAL CHARGE IN SPHERE 2 = 31.6455779 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 120.00000 119.99730 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 6.6192441 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0439626 :OTO002: TOTAL CHARGE IN SPHERE 2 = 31.6464154 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 120.00000 120.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0011972 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0007572 :DIS : CHARGE DISTANCE ( 0.0011972 for atom 1 spin 1) 0.0009772 :BIG check (qbig,qrms,qtot) 0.399D-03 0.708D-03 0.977D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 8.77591 DISTAN 0.0001420 :CHARG: CLM CHARGE TOTAL 3.20591 DISTAN 0.0002916 :REDuction and DMIX in Broyd: 1.0980 0.2000 :INFO : Dynamic rescale 0.461D+01 :INFO : Number of Memory Steps 8 Skipping 60 :INFO : Reduction 1.0002 Expected 0.0029 Next 0.3605 All 0.9962 :INFO : Bounds 0.877D-01 0.200D+00 0.277D+00 0.877D-01 :DIRM : MEMORY 8/8 RESCALE 4.609 RED 1.000 PRED 0.003 NEXT 0.361 :INFO : DMIXM and Projections 0.877D-01 0.361D+00 :DIRP : |BROYD|= 0.298D-02 |PRATT|= 0.330D-03 ANGLE= 63.8 DEGREES :DIRB : |BROYD|= 0.919D-02 |PRATT|= 0.155D-02 ANGLE= 45.5 DEGREES MSEC1 MIXING SCHEME WITH 0.088 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 6.6188846 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0443494 :CTO002: TOTAL CHARGE IN SPHERE 2 = 31.6462083 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 120.00000 120.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14812.664073 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 371.062 0.000 0.000 371.062 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 371.062 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 371.062000000 partial forces ------- FeSe.scf0 -------- --------- :ITE585:585. ITERATION --------- :NATO : 2 INDEPENDEND AND 4 TOTAL ATOMS IN UNITCELL SUBSTANCE: FeSe LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.12881 7.12881 10.43450 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 530.28024 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 80 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.31309E+00 :EFG001: EFG = 0.45197 *10**21 V / m**2 V20 TOT/SRF= 0.39142 -0.05141 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.22599 0.00000 0.00000 -0.22599 0.00000 0.00000 0.00000 -0.22599 0.00000 0.00000 -0.22599 0.00000 0.00000 0.00000 0.45197 0.00000 0.00000 0.45197 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 Se VCOUL-ZERO = 0.13073E+00 :EFG002: EFG = -4.19069 *10**21 V / m**2 V20 TOT/SRF= -3.62924 0.01005 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 2.09534 0.00000 0.00000 2.09534 0.00000 0.00000 0.00000 2.09534 0.00000 0.00000 2.09534 0.00000 0.00000 0.00000 -4.19069 0.00000 0.00000 -4.19069 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 1798.693 0.000 0.000 1798.693 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.5571721E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.5571721E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4440640E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4440640E-03 :DEN : DENSITY INTEGRALS = -6223.904818 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.65996 0.65271 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.42769 -0.65996 -0.76773 v5,v5c,v5x 0.17340 0.65271 -0.47931 :VZERY:v0,v0c,v0x -0.69298 0.00000 -0.69298 v5,v5c,v5x -0.69298 0.00000 -0.69298 :VZERX:v0,v0c,v0x 0.07553 0.75351 -0.67797 v5,v5c,v5x 0.07553 0.75351 -0.67797 ------- FeSe.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5725 E(BOTTOM)= -3.610 E(TOP)= -3.535 LOCAL ORBITAL :E2_0001: E( 2)= 0.2300 E(BOTTOM)= -0.020 E(TOP)= 0.480 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Se :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= 0.3000 APW+lo :E2_0002: E( 2)= -3.1250 E(BOTTOM)= -3.160 E(TOP)= -3.090 LOCAL ORBITAL :E0_0002: E( 0)= -1.0100 E(BOTTOM)= -1.550 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 551LOs: 54 RKM= 7.99 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5721970 -3.5721970 -3.5637234 -3.5637234 -3.5602167 :EIG00006: -3.5583357 -3.1218715 -3.1218122 -3.1213564 -3.1213352 :EIG00011: -3.1209341 -3.1209341 -3.1208866 -3.1208866 -3.1202210 :EIG00016: -3.1201777 -0.6606987 -0.5693128 -0.0392362 0.0777591 :EIG00021: 0.0943969 0.0943969 0.1498807 0.1591207 0.1591207 :EIG00026: 0.2830834 0.2860814 0.3277729 0.3437089 0.3437089 :EIG00031: 0.3767958 0.4275538 0.5274633 0.5274633 0.5881318 :EIG00036: 0.7356488 0.7978700 0.8920724 0.8920724 0.9149575 :EIG00041: 1.2868833 1.3448698 1.3578586 1.3701120 1.3755729 :EIG00046: 1.3789025 1.3789025 1.4300492 1.4678916 1.4678916 :EIG00051: 1.5872673 1.5872673 1.6773167 1.7094917 1.8902673 :EIG00056: 1.9666878 ******************************************************** :KPT : NUMBER OF K-POINTS: 819 ------- FeSe.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00022: 22 0.081739 0.146676 2.00000000 :BAN00023: 23 0.100089 0.157196 2.00000000 :BAN00024: 24 0.120868 0.179037 2.00000000 :BAN00025: 25 0.156123 0.239326 2.00000000 :BAN00026: 26 0.200767 0.286862 2.00000000 :BAN00027: 27 0.221897 0.299598 2.00000000 :BAN00028: 28 0.224038 0.327773 2.00000000 :BAN00029: 29 0.267523 0.357693 1.92505324 :BAN00030: 30 0.267523 0.357693 1.86165862 :BAN00031: 31 0.304917 0.453523 0.11764939 :BAN00032: 32 0.305182 0.454764 0.09563875 :BAN00033: 33 0.391636 0.527463 0.00000000 :BAN00034: 34 0.391636 0.527463 0.00000000 :BAN00035: 35 0.588132 0.851604 0.00000000 :BAN00036: 36 0.694844 0.862269 0.00000000 :BAN00037: 37 0.771248 0.970582 0.00000000 Energy to separate low and high energystates: -0.08924 :NLDA : NUMBER OF ELECTRONS = 60.000 :FLDA : F E R M I - ENERGY = 0.82829 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 60.000 :FER : F E R M I - ENERGY = 0.42239 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.045235 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3853 6.4398 6.1758 0.0345 2.1286 4.3112 0.0000 1.3632 1.2278 1.2378 2.3471 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0625 -0.6213 6.0476 -3.5353 0.0565 -0.6157 0.0065 -0.7518 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3228 0.0526 0.3922 0.1024 6.1194 0.2518 0.0281 0.1450 :VZZ001: EFG INSIDE SPHERE 1 = 0.534424 UP TO R = 2.38000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.646681 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.4031 2.187110.0434 0.0107 0.7443 1.4428 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: 1.2990 -0.5905 0.0148 -0.6847 9.9819 -3.1210 0.0002 -2.7268 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.1041 0.0792 2.1723 0.0995 0.0616 0.2118 0.0105 0.2505 :VZZ002: EFG INSIDE SPHERE 2 = -4.166708 UP TO R = 2.11000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 60.000000 :SUM : SUM OF EIGENVALUES = -103.157974976 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.1037831495 = 26.1708974015 sum_i Sigma_oo(i)*n(i)/2= 81.8971405383 *n/2= 81.919887432 :EORB -0.707954333702 ------- FeSe.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.462837988 Ry :2S 001: 2S -59.387393549 Ry :2PP001: 2P* -51.089527325 Ry :2P 001: 2P -50.172111837 Ry :3S 001: 3S -6.058466780 Ry 2.ATOM Se 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 1424.680 0.000 0.000 -1424.680 :1S 002: 1S -918.025067301 Ry :2S 002: 2S -117.290889451 Ry :2PP002: 2P* -105.138449980 Ry :2P 002: 2P -102.069073265 Ry :3S 002: 3S -14.904311348 Ry :3PP002: 3P* -10.749015477 Ry :3P 002: 3P -10.317468646 Ry ------- FeSe.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.827010 0.000000 14883.071173 14888.898183 :RTO002: 2 54.268482 0.000000 39112.290864 39166.559346 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 6.6161255 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0443026 :NTO002: TOTAL CHARGE IN SPHERE 2 = 31.6462836 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 120.00000 119.99730 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 6.6188846 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0443494 :OTO002: TOTAL CHARGE IN SPHERE 2 = 31.6462083 :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 = 0.0001176 :DIS : CHARGE DISTANCE ( 0.0002924 for atom 1 spin 1) 0.0002050 :BIG check (qbig,qrms,qtot) 0.975D-04 0.158D-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 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 8.77622 DISTAN 0.0001286 :CHARG: CLM CHARGE TOTAL 3.20593 DISTAN 0.0000879 :REDuction and DMIX in Broyd: 1.0996 0.2000 :INFO : Dynamic rescale 0.417D+01 :INFO : Number of Memory Steps 8 Skipping 61 :INFO : Reduction 0.6750 Expected 0.3605 Next 0.9947 All 0.3437 :INFO : Bounds 0.175D+00 0.200D+00 0.101D+00 0.101D+00 :DIRM : MEMORY 8/8 RESCALE 4.169 RED 0.675 PRED 0.361 NEXT 0.995 :INFO : DMIXM and Projections 0.101D+00 0.995D+00 :DIRP : |BROYD|= 0.321D-03 |PRATT|= 0.310D-03 ANGLE= 5.5 DEGREES :DIRB : |BROYD|= 0.606D-03 |PRATT|= 0.609D-03 ANGLE= 8.4 DEGREES MSEC1 MIXING SCHEME WITH 0.101 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 6.6188771 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0443436 :CTO002: TOTAL CHARGE IN SPHERE 2 = 31.6462179 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 120.00000 120.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14812.663814 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 374.013 0.000 0.000 374.013 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 0.000 374.013 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 374.013000000 partial forces ------- FeSe.scf0 -------- --------- :ITE586:586. ITERATION --------- :NATO : 2 INDEPENDEND AND 4 TOTAL ATOMS IN UNITCELL SUBSTANCE: FeSe LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.12881 7.12881 10.43450 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 530.28024 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 80 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.31312E+00 :EFG001: EFG = 0.45236 *10**21 V / m**2 V20 TOT/SRF= 0.39176 -0.05139 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.22618 0.00000 0.00000 -0.22618 0.00000 0.00000 0.00000 -0.22618 0.00000 0.00000 -0.22618 0.00000 0.00000 0.00000 0.45236 0.00000 0.00000 0.45236 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 Se VCOUL-ZERO = 0.13073E+00 :EFG002: EFG = -4.18485 *10**21 V / m**2 V20 TOT/SRF= -3.62419 0.01005 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 2.09243 0.00000 0.00000 2.09243 0.00000 0.00000 0.00000 2.09243 0.00000 0.00000 2.09243 0.00000 0.00000 0.00000 -4.18485 0.00000 0.00000 -4.18485 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 1796.896 0.000 0.000 1796.896 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.5568153E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.5568153E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4440860E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4440860E-03 :DEN : DENSITY INTEGRALS = -6223.904953 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.65993 0.65267 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.42767 -0.65993 -0.76775 v5,v5c,v5x 0.17337 0.65267 -0.47930 :VZERY:v0,v0c,v0x -0.69298 0.00000 -0.69298 v5,v5c,v5x -0.69298 0.00000 -0.69298 :VZERX:v0,v0c,v0x 0.07554 0.75351 -0.67797 v5,v5c,v5x 0.07554 0.75351 -0.67797 ------- FeSe.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5725 E(BOTTOM)= -3.610 E(TOP)= -3.535 LOCAL ORBITAL :E2_0001: E( 2)= 0.2300 E(BOTTOM)= -0.020 E(TOP)= 0.480 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Se :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= 0.3000 APW+lo :E2_0002: E( 2)= -3.1250 E(BOTTOM)= -3.160 E(TOP)= -3.090 LOCAL ORBITAL :E0_0002: E( 0)= -1.0100 E(BOTTOM)= -1.550 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 551LOs: 54 RKM= 7.99 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5721891 -3.5721891 -3.5637156 -3.5637156 -3.5602095 :EIG00006: -3.5583286 -3.1218651 -3.1218059 -3.1213501 -3.1213288 :EIG00011: -3.1209292 -3.1209292 -3.1208816 -3.1208816 -3.1202163 :EIG00016: -3.1201731 -0.6606893 -0.5693035 -0.0392327 0.0777700 :EIG00021: 0.0944086 0.0944086 0.1498946 0.1591304 0.1591304 :EIG00026: 0.2830921 0.2860857 0.3277846 0.3437169 0.3437169 :EIG00031: 0.3768059 0.4275481 0.5274664 0.5274664 0.5881417 :EIG00036: 0.7356601 0.7978740 0.8920771 0.8920771 0.9149600 :EIG00041: 1.2868759 1.3448676 1.3578620 1.3701117 1.3755717 :EIG00046: 1.3789162 1.3789162 1.4300563 1.4678896 1.4678896 :EIG00051: 1.5872631 1.5872631 1.6773243 1.7094972 1.8902762 :EIG00056: 1.9666881 ******************************************************** :KPT : NUMBER OF K-POINTS: 819 ------- FeSe.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00022: 22 0.081750 0.146686 2.00000000 :BAN00023: 23 0.100101 0.157210 2.00000000 :BAN00024: 24 0.120880 0.179049 2.00000000 :BAN00025: 25 0.156133 0.239338 2.00000000 :BAN00026: 26 0.200777 0.286871 2.00000000 :BAN00027: 27 0.221910 0.299599 2.00000000 :BAN00028: 28 0.224050 0.327785 2.00000000 :BAN00029: 29 0.267534 0.357703 1.92505592 :BAN00030: 30 0.267534 0.357703 1.86164494 :BAN00031: 31 0.304927 0.453526 0.11765668 :BAN00032: 32 0.305192 0.454767 0.09564246 :BAN00033: 33 0.391644 0.527466 0.00000000 :BAN00034: 34 0.391644 0.527466 0.00000000 :BAN00035: 35 0.588142 0.851614 0.00000000 :BAN00036: 36 0.694847 0.862268 0.00000000 :BAN00037: 37 0.771247 0.970587 0.00000000 Energy to separate low and high energystates: -0.08923 :NLDA : NUMBER OF ELECTRONS = 60.000 :FLDA : F E R M I - ENERGY = 0.82830 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 60.000 :FER : F E R M I - ENERGY = 0.42264 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.043560 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3853 6.4400 6.1739 0.0345 2.1288 4.3113 0.0000 1.3616 1.2214 1.2404 2.3505 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0625 -0.6213 6.0476 -3.5353 0.0564 -0.6157 0.0065 -0.7518 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3228 0.0520 0.3924 0.1027 6.1175 0.2520 0.0281 0.1455 :VZZ001: EFG INSIDE SPHERE 1 = 0.417198 UP TO R = 2.38000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.648001 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.4031 2.188510.0434 0.0107 0.7447 1.4437 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: 1.2990 -0.5905 0.0148 -0.6847 9.9819 -3.1210 0.0002 -2.7267 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.1042 0.0792 2.1737 0.0997 0.0615 0.2122 0.0104 0.2506 :VZZ002: EFG INSIDE SPHERE 2 = -4.152228 UP TO R = 2.11000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 60.000000 :SUM : SUM OF EIGENVALUES = -103.153505505 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.0528060346 = 26.1642693181 sum_i Sigma_oo(i)*n(i)/2= 81.8554938314 *n/2= 81.8704762079 :EORB -0.70818451543 ------- FeSe.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.462878036 Ry :2S 001: 2S -59.387413005 Ry :2PP001: 2P* -51.089549699 Ry :2P 001: 2P -50.172133949 Ry :3S 001: 3S -6.058460086 Ry 2.ATOM Se 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 1423.630 0.000 0.000 -1423.630 :1S 002: 1S -918.025064960 Ry :2S 002: 2S -117.290884354 Ry :2PP002: 2P* -105.138445235 Ry :2P 002: 2P -102.069068471 Ry :3S 002: 3S -14.904305937 Ry :3PP002: 3P* -10.749010094 Ry :3P 002: 3P -10.317463279 Ry ------- FeSe.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.826887 0.000000 14883.072204 14888.899091 :RTO002: 2 54.270544 0.000000 39112.290658 39166.561202 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 6.6168365 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0426276 :NTO002: TOTAL CHARGE IN SPHERE 2 = 31.6476031 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 120.00000 119.99730 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 6.6188771 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0443436 :OTO002: TOTAL CHARGE IN SPHERE 2 = 31.6462179 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 120.00000 120.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0012680 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0012553 :DIS : CHARGE DISTANCE ( 0.0012680 for atom 1 spin 1) 0.0012616 :BIG check (qbig,qrms,qtot) 0.423D-03 0.892D-03 0.126D-02 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 8.77619 DISTAN 0.0002647 :CHARG: CLM CHARGE TOTAL 3.20593 DISTAN 0.0003577 :REDuction and DMIX in Broyd: 1.0975 0.2000 :INFO : Dynamic rescale 0.407D+01 :INFO : Number of Memory Steps 8 Skipping 62 :INFO : Reduction 3.2246 Expected 0.9947 Next 0.2167 All 3.6701 :INFO : Bounds 0.503D-01 0.200D+00 0.461D+00 0.503D-01 :DIRM : MEMORY 8/8 RESCALE 4.072 RED 3.225 PRED 0.995 NEXT 0.217 :INFO : DMIXM and Projections 0.503D-01 0.217D+00 :DIRP : |BROYD|= 0.460D-03 |PRATT|= 0.312D-03 ANGLE= 37.5 DEGREES :DIRB : |BROYD|= 0.188D-02 |PRATT|= 0.111D-02 ANGLE= 36.5 DEGREES MSEC1 MIXING SCHEME WITH 0.050 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 6.6189452 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0442692 :CTO002: TOTAL CHARGE IN SPHERE 2 = 31.6462582 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 120.00000 120.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14812.660014 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 373.266 0.000 0.000 373.266 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 373.266 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 373.266000000 partial forces ------- FeSe.scf0 -------- --------- :ITE587:587. ITERATION --------- :NATO : 2 INDEPENDEND AND 4 TOTAL ATOMS IN UNITCELL SUBSTANCE: FeSe LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.12881 7.12881 10.43450 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 530.28024 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 80 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.31310E+00 :EFG001: EFG = 0.45501 *10**21 V / m**2 V20 TOT/SRF= 0.39405 -0.05140 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.22751 0.00000 0.00000 -0.22751 0.00000 0.00000 0.00000 -0.22751 0.00000 0.00000 -0.22751 0.00000 0.00000 0.00000 0.45501 0.00000 0.00000 0.45501 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 Se VCOUL-ZERO = 0.13075E+00 :EFG002: EFG = -4.18279 *10**21 V / m**2 V20 TOT/SRF= -3.62240 0.01007 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 2.09139 0.00000 0.00000 2.09139 0.00000 0.00000 0.00000 2.09139 0.00000 0.00000 2.09139 0.00000 0.00000 0.00000 -4.18279 0.00000 0.00000 -4.18279 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 1796.320 0.000 0.000 1796.320 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.5563694E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.5563694E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4440226E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4440226E-03 :DEN : DENSITY INTEGRALS = -6223.904323 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.65997 0.65269 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.42773 -0.65997 -0.76775 v5,v5c,v5x 0.17339 0.65269 -0.47930 :VZERY:v0,v0c,v0x -0.69298 0.00000 -0.69298 v5,v5c,v5x -0.69298 0.00000 -0.69298 :VZERX:v0,v0c,v0x 0.07554 0.75352 -0.67798 v5,v5c,v5x 0.07554 0.75352 -0.67798 ------- FeSe.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5725 E(BOTTOM)= -3.610 E(TOP)= -3.535 LOCAL ORBITAL :E2_0001: E( 2)= 0.2300 E(BOTTOM)= -0.020 E(TOP)= 0.480 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Se :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= 0.3000 APW+lo :E2_0002: E( 2)= -3.1250 E(BOTTOM)= -3.160 E(TOP)= -3.090 LOCAL ORBITAL :E0_0002: E( 0)= -1.0100 E(BOTTOM)= -1.550 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 551LOs: 54 RKM= 7.99 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5722277 -3.5722277 -3.5637544 -3.5637544 -3.5602586 :EIG00006: -3.5583778 -3.1218396 -3.1217804 -3.1213245 -3.1213033 :EIG00011: -3.1209047 -3.1209047 -3.1208571 -3.1208571 -3.1201919 :EIG00016: -3.1201486 -0.6606775 -0.5692885 -0.0392367 0.0777537 :EIG00021: 0.0943937 0.0943937 0.1498643 0.1591300 0.1591300 :EIG00026: 0.2830545 0.2860555 0.3277484 0.3436880 0.3436880 :EIG00031: 0.3767725 0.4275515 0.5274595 0.5274595 0.5881467 :EIG00036: 0.7356510 0.7978640 0.8920742 0.8920742 0.9149565 :EIG00041: 1.2868740 1.3448679 1.3578680 1.3701167 1.3755702 :EIG00046: 1.3789098 1.3789098 1.4300628 1.4678968 1.4678968 :EIG00051: 1.5872694 1.5872694 1.6773325 1.7094930 1.8902851 :EIG00056: 1.9666814 ******************************************************** :KPT : NUMBER OF K-POINTS: 819 ------- FeSe.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00022: 22 0.081737 0.146685 2.00000000 :BAN00023: 23 0.100086 0.157180 2.00000000 :BAN00024: 24 0.120868 0.179044 2.00000000 :BAN00025: 25 0.156133 0.239306 2.00000000 :BAN00026: 26 0.200744 0.286832 2.00000000 :BAN00027: 27 0.221885 0.299575 2.00000000 :BAN00028: 28 0.224022 0.327748 2.00000000 :BAN00029: 29 0.267496 0.357676 1.92504734 :BAN00030: 30 0.267496 0.357676 1.86168046 :BAN00031: 31 0.304889 0.453512 0.11764537 :BAN00032: 32 0.305153 0.454753 0.09562683 :BAN00033: 33 0.391612 0.527459 0.00000000 :BAN00034: 34 0.391612 0.527459 0.00000000 :BAN00035: 35 0.588147 0.851613 0.00000000 :BAN00036: 36 0.694842 0.862268 0.00000000 :BAN00037: 37 0.771244 0.970583 0.00000000 Energy to separate low and high energystates: -0.08924 :NLDA : NUMBER OF ELECTRONS = 60.000 :FLDA : F E R M I - ENERGY = 0.82827 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 60.000 :FER : F E R M I - ENERGY = 0.42261 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.043812 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3853 6.4400 6.1742 0.0345 2.1288 4.3113 0.0000 1.3616 1.2214 1.2404 2.3507 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0625 -0.6213 6.0476 -3.5353 0.0565 -0.6157 0.0065 -0.7518 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3228 0.0519 0.3924 0.1027 6.1177 0.2520 0.0281 0.1455 :VZZ001: EFG INSIDE SPHERE 1 = 0.413910 UP TO R = 2.38000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.647846 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.4031 2.188310.0434 0.0107 0.7447 1.4436 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: 1.2989 -0.5904 0.0148 -0.6847 9.9819 -3.1210 0.0002 -2.7267 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.1042 0.0792 2.1735 0.0997 0.0615 0.2122 0.0104 0.2506 :VZZ002: EFG INSIDE SPHERE 2 = -4.151632 UP TO R = 2.11000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 60.000000 :SUM : SUM OF EIGENVALUES = -103.153893588 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.0528060346 = 26.1642693181 sum_i Sigma_oo(i)*n(i)/2= 81.8554938314 *n/2= 81.8704762079 :EORB -0.70818451543 ------- FeSe.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.462928798 Ry :2S 001: 2S -59.387456746 Ry :2PP001: 2P* -51.089594343 Ry :2P 001: 2P -50.172178515 Ry :3S 001: 3S -6.058502970 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 -918.025046747 Ry :2S 002: 2S -117.290864575 Ry :2PP002: 2P* -105.138425814 Ry :2P 002: 2P -102.069049001 Ry :3S 002: 3S -14.904280854 Ry :3PP002: 3P* -10.748985035 Ry :3P 002: 3P -10.317438137 Ry ------- FeSe.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.827105 0.000000 14883.073012 14888.900117 :RTO002: 2 54.270176 0.000000 39112.290440 39166.560616 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 6.6166413 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0428794 :NTO002: TOTAL CHARGE IN SPHERE 2 = 31.6474489 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 120.00000 119.99730 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 6.6189452 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0442692 :OTO002: TOTAL CHARGE IN SPHERE 2 = 31.6462582 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 120.00000 120.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0010822 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0010774 :DIS : CHARGE DISTANCE ( 0.0010822 for atom 1 spin 1) 0.0010798 :BIG check (qbig,qrms,qtot) 0.361D-03 0.764D-03 0.108D-02 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 8.77614 DISTAN 0.0002388 :CHARG: CLM CHARGE TOTAL 3.20593 DISTAN 0.0003172 :REDuction and DMIX in Broyd: 1.0978 0.2000 :INFO : Dynamic rescale 0.398D+01 :INFO : Number of Memory Steps 8 Skipping 63 :INFO : Reduction 0.8947 Expected 0.2167 Next 0.2286 All 0.8881 :INFO : Bounds 0.566D-01 0.200D+00 0.437D+00 0.566D-01 :DIRM : MEMORY 8/8 RESCALE 3.978 RED 0.895 PRED 0.217 NEXT 0.229 :INFO : DMIXM and Projections 0.566D-01 0.229D+00 :DIRP : |BROYD|= 0.513D-03 |PRATT|= 0.309D-03 ANGLE= 107.7 DEGREES :DIRB : |BROYD|= 0.240D-02 |PRATT|= 0.111D-02 ANGLE= 137.1 DEGREES MSEC1 MIXING SCHEME WITH 0.057 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 6.6189103 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0443181 :CTO002: TOTAL CHARGE IN SPHERE 2 = 31.6462267 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 120.00000 120.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14812.660070 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 373.064 0.000 0.000 373.064 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 0.000 373.064 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 373.064000000 partial forces ------- FeSe.scf0 -------- --------- :ITE588:588. ITERATION --------- :NATO : 2 INDEPENDEND AND 4 TOTAL ATOMS IN UNITCELL SUBSTANCE: FeSe LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.12881 7.12881 10.43450 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 530.28024 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 80 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.31317E+00 :EFG001: EFG = 0.46128 *10**21 V / m**2 V20 TOT/SRF= 0.39948 -0.05129 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.23064 0.00000 0.00000 -0.23064 0.00000 0.00000 0.00000 -0.23064 0.00000 0.00000 -0.23064 0.00000 0.00000 0.00000 0.46128 0.00000 0.00000 0.46128 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 Se VCOUL-ZERO = 0.13074E+00 :EFG002: EFG = -4.17724 *10**21 V / m**2 V20 TOT/SRF= -3.61760 0.01004 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 2.08862 0.00000 0.00000 2.08862 0.00000 0.00000 0.00000 2.08862 0.00000 0.00000 2.08862 0.00000 0.00000 0.00000 -4.17724 0.00000 0.00000 -4.17724 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 1793.717 0.000 0.000 1793.717 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.5561988E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.5561988E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4441216E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4441216E-03 :DEN : DENSITY INTEGRALS = -6223.902974 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.65986 0.65260 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.42764 -0.65986 -0.76778 v5,v5c,v5x 0.17332 0.65260 -0.47929 :VZERY:v0,v0c,v0x -0.69297 0.00000 -0.69297 v5,v5c,v5x -0.69297 0.00000 -0.69297 :VZERX:v0,v0c,v0x 0.07554 0.75352 -0.67797 v5,v5c,v5x 0.07554 0.75352 -0.67797 ------- FeSe.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5725 E(BOTTOM)= -3.610 E(TOP)= -3.535 LOCAL ORBITAL :E2_0001: E( 2)= 0.2300 E(BOTTOM)= -0.020 E(TOP)= 0.480 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Se :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= 0.3000 APW+lo :E2_0002: E( 2)= -3.1250 E(BOTTOM)= -3.160 E(TOP)= -3.090 LOCAL ORBITAL :E0_0002: E( 0)= -1.0100 E(BOTTOM)= -1.550 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 551LOs: 54 RKM= 7.99 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5721896 -3.5721896 -3.5637165 -3.5637165 -3.5602454 :EIG00006: -3.5583647 -3.1218631 -3.1218038 -3.1213481 -3.1213268 :EIG00011: -3.1209283 -3.1209283 -3.1208807 -3.1208807 -3.1202155 :EIG00016: -3.1201723 -0.6606736 -0.5692889 -0.0392272 0.0777903 :EIG00021: 0.0944156 0.0944156 0.1499173 0.1591407 0.1591407 :EIG00026: 0.2830756 0.2860653 0.3277990 0.3437096 0.3437096 :EIG00031: 0.3768165 0.4275353 0.5274559 0.5274559 0.5881595 :EIG00036: 0.7356771 0.7978696 0.8920888 0.8920888 0.9149551 :EIG00041: 1.2868573 1.3448596 1.3578659 1.3701074 1.3755699 :EIG00046: 1.3789436 1.3789436 1.4300681 1.4678821 1.4678821 :EIG00051: 1.5872517 1.5872517 1.6773378 1.7095025 1.8902938 :EIG00056: 1.9666860 ******************************************************** :KPT : NUMBER OF K-POINTS: 819 ------- FeSe.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00022: 22 0.081755 0.146698 2.00000000 :BAN00023: 23 0.100112 0.157231 2.00000000 :BAN00024: 24 0.120893 0.179061 2.00000000 :BAN00025: 25 0.156143 0.239349 2.00000000 :BAN00026: 26 0.200776 0.286854 2.00000000 :BAN00027: 27 0.221927 0.299577 2.00000000 :BAN00028: 28 0.224058 0.327799 2.00001065 :BAN00029: 29 0.267530 0.357700 1.92506169 :BAN00030: 30 0.267530 0.357700 1.86163281 :BAN00031: 31 0.304918 0.453519 0.11766480 :BAN00032: 32 0.305182 0.454759 0.09563004 :BAN00033: 33 0.391639 0.527456 0.00000000 :BAN00034: 34 0.391639 0.527456 0.00000000 :BAN00035: 35 0.588160 0.851629 0.00000000 :BAN00036: 36 0.694844 0.862265 0.00000000 :BAN00037: 37 0.771243 0.970593 0.00000000 Energy to separate low and high energystates: -0.08923 :NLDA : NUMBER OF ELECTRONS = 60.000 :FLDA : F E R M I - ENERGY = 0.82830 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 60.000 :FER : F E R M I - ENERGY = 0.42264 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.043559 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3853 6.4400 6.1740 0.0345 2.1288 4.3113 0.0000 1.3616 1.2213 1.2404 2.3507 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0625 -0.6213 6.0476 -3.5353 0.0564 -0.6157 0.0065 -0.7518 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3228 0.0520 0.3924 0.1027 6.1175 0.2520 0.0281 0.1455 :VZZ001: EFG INSIDE SPHERE 1 = 0.407181 UP TO R = 2.38000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.648010 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.4031 2.188510.0434 0.0107 0.7448 1.4437 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: 1.2990 -0.5904 0.0147 -0.6848 9.9819 -3.1210 0.0002 -2.7266 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.1041 0.0793 2.1737 0.0997 0.0615 0.2122 0.0104 0.2506 :VZZ002: EFG INSIDE SPHERE 2 = -4.153759 UP TO R = 2.11000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 60.000000 :SUM : SUM OF EIGENVALUES = -103.153450177 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.0528060346 = 26.1642693181 sum_i Sigma_oo(i)*n(i)/2= 81.8554938314 *n/2= 81.8704762079 :EORB -0.70818451543 ------- FeSe.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.462999170 Ry :2S 001: 2S -59.387497177 Ry :2PP001: 2P* -51.089639497 Ry :2P 001: 2P -50.172223236 Ry :3S 001: 3S -6.058475958 Ry 2.ATOM Se 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 1421.807 0.000 0.000 -1421.807 :1S 002: 1S -918.025074341 Ry :2S 002: 2S -117.290887121 Ry :2PP002: 2P* -105.138448917 Ry :2P 002: 2P -102.069072026 Ry :3S 002: 3S -14.904304946 Ry :3PP002: 3P* -10.749009119 Ry :3P 002: 3P -10.317462262 Ry ------- FeSe.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.826595 0.000000 14883.074536 14888.901131 :RTO002: 2 54.270071 0.000000 39112.290355 39166.560426 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 6.6168198 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0426262 :NTO002: TOTAL CHARGE IN SPHERE 2 = 31.6476129 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 120.00000 119.99730 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 6.6189103 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0443181 :OTO002: TOTAL CHARGE IN SPHERE 2 = 31.6462267 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 120.00000 120.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0013272 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0012518 :DIS : CHARGE DISTANCE ( 0.0013272 for atom 1 spin 1) 0.0012895 :BIG check (qbig,qrms,qtot) 0.442D-03 0.912D-03 0.129D-02 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 8.77617 DISTAN 0.0002583 :CHARG: CLM CHARGE TOTAL 3.20593 DISTAN 0.0003679 :REDuction and DMIX in Broyd: 1.0974 0.2000 :INFO : Dynamic rescale 0.391D+01 :INFO : Number of Memory Steps 8 Skipping 64 :INFO : Reduction 1.1214 Expected 0.2286 Next 0.1960 All 1.1540 :INFO : Bounds 0.490D-01 0.200D+00 0.510D+00 0.490D-01 :DIRM : MEMORY 8/8 RESCALE 3.907 RED 1.121 PRED 0.229 NEXT 0.196 :INFO : DMIXM and Projections 0.490D-01 0.196D+00 :DIRP : |BROYD|= 0.198D-03 |PRATT|= 0.285D-03 ANGLE= 140.8 DEGREES :DIRB : |BROYD|= 0.992D-03 |PRATT|= 0.111D-02 ANGLE= 145.8 DEGREES MSEC1 MIXING SCHEME WITH 0.049 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 6.6188984 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0443411 :CTO002: TOTAL CHARGE IN SPHERE 2 = 31.6462097 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 120.00000 120.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14812.660014 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 371.910 0.000 0.000 371.910 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 0.000 371.910 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 371.910000000 partial forces ------- FeSe.scf0 -------- --------- :ITE589:589. ITERATION --------- :NATO : 2 INDEPENDEND AND 4 TOTAL ATOMS IN UNITCELL SUBSTANCE: FeSe LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.12881 7.12881 10.43450 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 530.28024 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 80 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.31318E+00 :EFG001: EFG = 0.46313 *10**21 V / m**2 V20 TOT/SRF= 0.40108 -0.05127 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.23156 0.00000 0.00000 -0.23156 0.00000 0.00000 0.00000 -0.23156 0.00000 0.00000 -0.23156 0.00000 0.00000 0.00000 0.46313 0.00000 0.00000 0.46313 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 Se VCOUL-ZERO = 0.13073E+00 :EFG002: EFG = -4.17736 *10**21 V / m**2 V20 TOT/SRF= -3.61770 0.01003 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 2.08868 0.00000 0.00000 2.08868 0.00000 0.00000 0.00000 2.08868 0.00000 0.00000 2.08868 0.00000 0.00000 0.00000 -4.17736 0.00000 0.00000 -4.17736 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 1793.631 0.000 0.000 1793.631 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.5563036E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.5563036E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4441632E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4441632E-03 :DEN : DENSITY INTEGRALS = -6223.902395 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.65983 0.65259 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.42761 -0.65983 -0.76778 v5,v5c,v5x 0.17331 0.65259 -0.47928 :VZERY:v0,v0c,v0x -0.69298 0.00000 -0.69298 v5,v5c,v5x -0.69298 0.00000 -0.69298 :VZERX:v0,v0c,v0x 0.07554 0.75352 -0.67797 v5,v5c,v5x 0.07554 0.75352 -0.67797 ------- FeSe.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5725 E(BOTTOM)= -3.610 E(TOP)= -3.535 LOCAL ORBITAL :E2_0001: E( 2)= 0.2300 E(BOTTOM)= -0.020 E(TOP)= 0.480 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Se :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= 0.3000 APW+lo :E2_0002: E( 2)= -3.1250 E(BOTTOM)= -3.160 E(TOP)= -3.090 LOCAL ORBITAL :E0_0002: E( 0)= -1.0100 E(BOTTOM)= -1.550 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 551LOs: 54 RKM= 7.99 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5721801 -3.5721801 -3.5637070 -3.5637070 -3.5602431 :EIG00006: -3.5583624 -3.1218742 -3.1218150 -3.1213592 -3.1213380 :EIG00011: -3.1209389 -3.1209389 -3.1208914 -3.1208914 -3.1202261 :EIG00016: -3.1201828 -0.6606769 -0.5692938 -0.0392255 0.0777984 :EIG00021: 0.0944181 0.0944181 0.1499294 0.1591399 0.1591399 :EIG00026: 0.2830799 0.2860675 0.3278116 0.3437138 0.3437138 :EIG00031: 0.3768268 0.4275317 0.5274529 0.5274529 0.5881595 :EIG00036: 0.7356812 0.7978700 0.8920918 0.8920918 0.9149537 :EIG00041: 1.2868547 1.3448577 1.3578635 1.3701037 1.3755704 :EIG00046: 1.3789494 1.3789494 1.4300665 1.4678774 1.4678774 :EIG00051: 1.5872467 1.5872467 1.6773361 1.7095036 1.8902928 :EIG00056: 1.9666871 ******************************************************** :KPT : NUMBER OF K-POINTS: 819 ------- FeSe.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00022: 22 0.081757 0.146698 2.00000000 :BAN00023: 23 0.100115 0.157243 2.00000000 :BAN00024: 24 0.120896 0.179062 2.00000000 :BAN00025: 25 0.156142 0.239359 2.00000000 :BAN00026: 26 0.200783 0.286859 2.00000000 :BAN00027: 27 0.221936 0.299577 2.00000000 :BAN00028: 28 0.224065 0.327812 2.00000000 :BAN00029: 29 0.267537 0.357704 1.92507947 :BAN00030: 30 0.267537 0.357704 1.86162274 :BAN00031: 31 0.304924 0.453520 0.11766823 :BAN00032: 32 0.305188 0.454760 0.09562956 :BAN00033: 33 0.391644 0.527453 0.00000000 :BAN00034: 34 0.391644 0.527453 0.00000000 :BAN00035: 35 0.588160 0.851630 0.00000000 :BAN00036: 36 0.694843 0.862264 0.00000000 :BAN00037: 37 0.771243 0.970594 0.00000000 Energy to separate low and high energystates: -0.08923 :NLDA : NUMBER OF ELECTRONS = 60.000 :FLDA : F E R M I - ENERGY = 0.82830 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 60.000 :FER : F E R M I - ENERGY = 0.42265 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.043490 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3853 6.4400 6.1739 0.0345 2.1288 4.3113 0.0000 1.3616 1.2212 1.2404 2.3507 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0625 -0.6213 6.0476 -3.5353 0.0564 -0.6157 0.0065 -0.7518 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3228 0.0520 0.3924 0.1027 6.1175 0.2520 0.0281 0.1455 :VZZ001: EFG INSIDE SPHERE 1 = 0.405151 UP TO R = 2.38000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.648061 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.4031 2.188510.0434 0.0107 0.7448 1.4438 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: 1.2990 -0.5904 0.0147 -0.6848 9.9819 -3.1210 0.0002 -2.7265 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.1041 0.0793 2.1738 0.0997 0.0615 0.2123 0.0104 0.2506 :VZZ002: EFG INSIDE SPHERE 2 = -4.153881 UP TO R = 2.11000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 60.000000 :SUM : SUM OF EIGENVALUES = -103.153498925 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.0528060346 = 26.1642693181 sum_i Sigma_oo(i)*n(i)/2= 81.8554938314 *n/2= 81.8704762079 :EORB -0.70818451543 ------- FeSe.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.463010487 Ry :2S 001: 2S -59.387505524 Ry :2PP001: 2P* -51.089648438 Ry :2P 001: 2P -50.172232121 Ry :3S 001: 3S -6.058469452 Ry 2.ATOM Se 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 1421.786 0.000 0.000 -1421.786 :1S 002: 1S -918.025083732 Ry :2S 002: 2S -117.290896031 Ry :2PP002: 2P* -105.138457817 Ry :2P 002: 2P -102.069080927 Ry :3S 002: 3S -14.904315931 Ry :3PP002: 3P* -10.749020094 Ry :3P 002: 3P -10.317473273 Ry ------- FeSe.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.826467 0.000000 14883.074672 14888.901138 :RTO002: 2 54.270171 0.000000 39112.290381 39166.560552 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 6.6168562 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0425577 :NTO002: TOTAL CHARGE IN SPHERE 2 = 31.6476632 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 120.00000 119.99730 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 6.6188984 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0443411 :OTO002: TOTAL CHARGE IN SPHERE 2 = 31.6462097 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 120.00000 120.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0014016 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0013124 :DIS : CHARGE DISTANCE ( 0.0014016 for atom 1 spin 1) 0.0013570 :BIG check (qbig,qrms,qtot) 0.467D-03 0.960D-03 0.136D-02 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 8.77620 DISTAN 0.0002695 :CHARG: CLM CHARGE TOTAL 3.20593 DISTAN 0.0003874 :REDuction and DMIX in Broyd: 1.0973 0.2000 :INFO : Dynamic rescale 0.384D+01 :INFO : Number of Memory Steps 8 Skipping 65 :INFO : Reduction 1.0481 Expected 0.1960 Next 0.1813 All 1.0525 :INFO : Bounds 0.466D-01 0.200D+00 0.552D+00 0.466D-01 :DIRM : MEMORY 8/8 RESCALE 3.841 RED 1.048 PRED 0.196 NEXT 0.181 :INFO : DMIXM and Projections 0.466D-01 0.181D+00 :DIRP : |BROYD|= 0.613D-03 |PRATT|= 0.278D-03 ANGLE= 34.3 DEGREES :DIRB : |BROYD|= 0.265D-02 |PRATT|= 0.111D-02 ANGLE= 31.4 DEGREES MSEC1 MIXING SCHEME WITH 0.047 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 6.6189222 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0442771 :CTO002: TOTAL CHARGE IN SPHERE 2 = 31.6462618 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 120.00000 120.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14812.659999 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 371.845 0.000 0.000 371.845 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 371.845 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 371.845000000 partial forces ------- FeSe.scf0 -------- --------- :ITE590:590. ITERATION --------- :NATO : 2 INDEPENDEND AND 4 TOTAL ATOMS IN UNITCELL SUBSTANCE: FeSe LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.12881 7.12881 10.43450 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 530.28024 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 80 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.31317E+00 :EFG001: EFG = 0.45831 *10**21 V / m**2 V20 TOT/SRF= 0.39690 -0.05132 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.22915 0.00000 0.00000 -0.22915 0.00000 0.00000 0.00000 -0.22915 0.00000 0.00000 -0.22915 0.00000 0.00000 0.00000 0.45831 0.00000 0.00000 0.45831 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 Se VCOUL-ZERO = 0.13075E+00 :EFG002: EFG = -4.17351 *10**21 V / m**2 V20 TOT/SRF= -3.61437 0.01007 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 2.08676 0.00000 0.00000 2.08676 0.00000 0.00000 0.00000 2.08676 0.00000 0.00000 2.08676 0.00000 0.00000 0.00000 -4.17351 0.00000 0.00000 -4.17351 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 1792.515 0.000 0.000 1792.515 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.5557690E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.5557690E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4440514E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4440514E-03 :DEN : DENSITY INTEGRALS = -6223.903965 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.65988 0.65260 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.42767 -0.65988 -0.76779 v5,v5c,v5x 0.17332 0.65260 -0.47928 :VZERY:v0,v0c,v0x -0.69297 0.00000 -0.69297 v5,v5c,v5x -0.69297 0.00000 -0.69297 :VZERX:v0,v0c,v0x 0.07555 0.75352 -0.67797 v5,v5c,v5x 0.07555 0.75352 -0.67797 ------- FeSe.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5725 E(BOTTOM)= -3.610 E(TOP)= -3.535 LOCAL ORBITAL :E2_0001: E( 2)= 0.2300 E(BOTTOM)= -0.020 E(TOP)= 0.480 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Se :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= 0.3000 APW+lo :E2_0002: E( 2)= -3.1250 E(BOTTOM)= -3.160 E(TOP)= -3.090 LOCAL ORBITAL :E0_0002: E( 0)= -1.0100 E(BOTTOM)= -1.550 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 551LOs: 54 RKM= 7.99 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5721990 -3.5721990 -3.5637259 -3.5637259 -3.5602432 :EIG00006: -3.5583625 -3.1218415 -3.1217822 -3.1213265 -3.1213052 :EIG00011: -3.1209082 -3.1209082 -3.1208607 -3.1208607 -3.1201958 :EIG00016: -3.1201526 -0.6606612 -0.5692740 -0.0392273 0.0777852 :EIG00021: 0.0944206 0.0944206 0.1499083 0.1591495 0.1591495 :EIG00026: 0.2830752 0.2860654 0.3277870 0.3437092 0.3437092 :EIG00031: 0.3768079 0.4275371 0.5274635 0.5274635 0.5881668 :EIG00036: 0.7356784 0.7978720 0.8920875 0.8920875 0.9149593 :EIG00041: 1.2868563 1.3448615 1.3578723 1.3701135 1.3755682 :EIG00046: 1.3789444 1.3789444 1.4300763 1.4678884 1.4678884 :EIG00051: 1.5872568 1.5872568 1.6773459 1.7095045 1.8903017 :EIG00056: 1.9666850 ******************************************************** :KPT : NUMBER OF K-POINTS: 819 ------- FeSe.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00022: 22 0.081761 0.146705 2.00000000 :BAN00023: 23 0.100115 0.157223 2.00000000 :BAN00024: 24 0.120897 0.179069 2.00000000 :BAN00025: 25 0.156152 0.239343 2.00000000 :BAN00026: 26 0.200772 0.286854 2.00000000 :BAN00027: 27 0.221922 0.299577 2.00000000 :BAN00028: 28 0.224055 0.327787 2.00000000 :BAN00029: 29 0.267526 0.357700 1.92506252 :BAN00030: 30 0.267526 0.357700 1.86163765 :BAN00031: 31 0.304916 0.453520 0.11766535 :BAN00032: 32 0.305181 0.454760 0.09563448 :BAN00033: 33 0.391636 0.527463 0.00000000 :BAN00034: 34 0.391636 0.527463 0.00000000 :BAN00035: 35 0.588167 0.851635 0.00000000 :BAN00036: 36 0.694848 0.862267 0.00000000 :BAN00037: 37 0.771244 0.970595 0.00000000 Energy to separate low and high energystates: -0.08923 :NLDA : NUMBER OF ELECTRONS = 60.000 :FLDA : F E R M I - ENERGY = 0.82829 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 60.000 :FER : F E R M I - ENERGY = 0.42264 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.043628 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3853 6.4400 6.1741 0.0345 2.1288 4.3113 0.0000 1.3616 1.2214 1.2404 2.3507 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0625 -0.6213 6.0476 -3.5353 0.0564 -0.6157 0.0065 -0.7518 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3228 0.0520 0.3924 0.1027 6.1176 0.2520 0.0281 0.1455 :VZZ001: EFG INSIDE SPHERE 1 = 0.410623 UP TO R = 2.38000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.647948 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.4031 2.188410.0434 0.0107 0.7447 1.4437 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: 1.2990 -0.5904 0.0147 -0.6848 9.9819 -3.1210 0.0002 -2.7265 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.1041 0.0793 2.1737 0.0997 0.0615 0.2122 0.0104 0.2506 :VZZ002: EFG INSIDE SPHERE 2 = -4.154580 UP TO R = 2.11000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 60.000000 :SUM : SUM OF EIGENVALUES = -103.153045625 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.0528060346 = 26.1642693181 sum_i Sigma_oo(i)*n(i)/2= 81.8554938314 *n/2= 81.8704762079 :EORB -0.70818451543 ------- FeSe.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.463007727 Ry :2S 001: 2S -59.387497010 Ry :2PP001: 2P* -51.089640318 Ry :2P 001: 2P -50.172223974 Ry :3S 001: 3S -6.058481145 Ry 2.ATOM Se 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 1421.050 0.000 0.000 -1421.050 :1S 002: 1S -918.025060078 Ry :2S 002: 2S -117.290871565 Ry :2PP002: 2P* -105.138433691 Ry :2P 002: 2P -102.069056755 Ry :3S 002: 3S -14.904284152 Ry :3PP002: 3P* -10.748988354 Ry :3P 002: 3P -10.317441416 Ry ------- FeSe.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.826707 0.000000 14883.074986 14888.901693 :RTO002: 2 54.269708 0.000000 39112.290229 39166.559937 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 6.6168072 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0426950 :NTO002: TOTAL CHARGE IN SPHERE 2 = 31.6475503 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 120.00000 119.99730 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 6.6189222 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0442771 :OTO002: TOTAL CHARGE IN SPHERE 2 = 31.6462618 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 120.00000 120.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0012421 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0011630 :DIS : CHARGE DISTANCE ( 0.0012421 for atom 1 spin 1) 0.0012025 :BIG check (qbig,qrms,qtot) 0.414D-03 0.851D-03 0.120D-02 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 8.77611 DISTAN 0.0002365 :CHARG: CLM CHARGE TOTAL 3.20593 DISTAN 0.0003377 :REDuction and DMIX in Broyd: 1.0976 0.2000 :INFO : Dynamic rescale 0.378D+01 :INFO : Number of Memory Steps 8 Skipping 66 :INFO : Reduction 0.8746 Expected 0.1813 Next 0.1821 All 0.8720 :INFO : Bounds 0.534D-01 0.200D+00 0.549D+00 0.534D-01 :DIRM : MEMORY 8/8 RESCALE 3.776 RED 0.875 PRED 0.181 NEXT 0.182 :INFO : DMIXM and Projections 0.534D-01 0.182D+00 :DIRP : |BROYD|= 0.886D-03 |PRATT|= 0.275D-03 ANGLE= 30.0 DEGREES :DIRB : |BROYD|= 0.370D-02 |PRATT|= 0.110D-02 ANGLE= 28.9 DEGREES MSEC1 MIXING SCHEME WITH 0.053 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 6.6189300 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0441879 :CTO002: TOTAL CHARGE IN SPHERE 2 = 31.6463471 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 120.00000 120.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14812.660028 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 371.465 0.000 0.000 371.465 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 371.465 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 371.465000000 partial forces ------- FeSe.scf0 -------- --------- :ITE591:591. ITERATION --------- :NATO : 2 INDEPENDEND AND 4 TOTAL ATOMS IN UNITCELL SUBSTANCE: FeSe LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.12881 7.12881 10.43450 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 530.28024 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 80 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.31313E+00 :EFG001: EFG = 0.44472 *10**21 V / m**2 V20 TOT/SRF= 0.38514 -0.05144 V22 TOT/SRF= 0.00000 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 = 0.13078E+00 :EFG002: EFG = -4.16722 *10**21 V / m**2 V20 TOT/SRF= -3.60892 0.01014 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 2.08361 0.00000 0.00000 2.08361 0.00000 0.00000 0.00000 2.08361 0.00000 0.00000 2.08361 0.00000 0.00000 0.00000 -4.16722 0.00000 0.00000 -4.16722 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 1791.506 0.000 0.000 1791.506 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.5549590E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.5549590E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4438817E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4438817E-03 :DEN : DENSITY INTEGRALS = -6223.906411 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.65999 0.65264 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.42778 -0.65999 -0.76779 v5,v5c,v5x 0.17336 0.65264 -0.47928 :VZERY:v0,v0c,v0x -0.69297 0.00000 -0.69297 v5,v5c,v5x -0.69297 0.00000 -0.69297 :VZERX:v0,v0c,v0x 0.07555 0.75352 -0.67797 v5,v5c,v5x 0.07555 0.75352 -0.67797 ------- FeSe.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5725 E(BOTTOM)= -3.610 E(TOP)= -3.535 LOCAL ORBITAL :E2_0001: E( 2)= 0.2300 E(BOTTOM)= -0.020 E(TOP)= 0.480 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Se :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= 0.3000 APW+lo :E2_0002: E( 2)= -3.1250 E(BOTTOM)= -3.160 E(TOP)= -3.090 LOCAL ORBITAL :E0_0002: E( 0)= -1.0100 E(BOTTOM)= -1.550 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 551LOs: 54 RKM= 7.99 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5722436 -3.5722436 -3.5637704 -3.5637704 -3.5602326 :EIG00006: -3.5583518 -3.1217848 -3.1217256 -3.1212700 -3.1212487 :EIG00011: -3.1208551 -3.1208551 -3.1208075 -3.1208075 -3.1201433 :EIG00016: -3.1201000 -0.6606394 -0.5692449 -0.0392321 0.0777523 :EIG00021: 0.0944215 0.0944215 0.1498562 0.1591619 0.1591619 :EIG00026: 0.2830727 0.2860681 0.3277301 0.3437003 0.3437003 :EIG00031: 0.3767591 0.4275475 0.5274814 0.5274814 0.5881743 :EIG00036: 0.7356648 0.7978782 0.8920761 0.8920761 0.9149727 :EIG00041: 1.2868637 1.3448724 1.3578869 1.3701289 1.3755644 :EIG00046: 1.3789283 1.3789283 1.4300896 1.4679085 1.4679085 :EIG00051: 1.5872753 1.5872753 1.6773572 1.7095049 1.8903106 :EIG00056: 1.9666780 ******************************************************** :KPT : NUMBER OF K-POINTS: 819 ------- FeSe.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00022: 22 0.081765 0.146711 2.00000000 :BAN00023: 23 0.100110 0.157173 2.00000000 :BAN00024: 24 0.120892 0.179077 2.00000000 :BAN00025: 25 0.156164 0.239304 2.00000000 :BAN00026: 26 0.200751 0.286851 2.00000000 :BAN00027: 27 0.221887 0.299582 2.00000000 :BAN00028: 28 0.224035 0.327730 2.00000000 :BAN00029: 29 0.267505 0.357691 1.92501959 :BAN00030: 30 0.267505 0.357691 1.86167420 :BAN00031: 31 0.304903 0.453518 0.11765778 :BAN00032: 32 0.305167 0.454760 0.09564843 :BAN00033: 33 0.391616 0.527481 0.00000000 :BAN00034: 34 0.391616 0.527481 0.00000000 :BAN00035: 35 0.588174 0.851638 0.00000000 :BAN00036: 36 0.694855 0.862271 0.00000000 :BAN00037: 37 0.771244 0.970592 0.00000000 Energy to separate low and high energystates: -0.08923 :NLDA : NUMBER OF ELECTRONS = 60.000 :FLDA : F E R M I - ENERGY = 0.82827 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 60.000 :FER : F E R M I - ENERGY = 0.42261 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.043885 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3853 6.4400 6.1743 0.0345 2.1287 4.3113 0.0000 1.3616 1.2216 1.2405 2.3506 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0625 -0.6212 6.0476 -3.5353 0.0565 -0.6157 0.0065 -0.7518 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3228 0.0520 0.3924 0.1027 6.1178 0.2520 0.0281 0.1455 :VZZ001: EFG INSIDE SPHERE 1 = 0.426371 UP TO R = 2.38000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.647747 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.4031 2.188210.0434 0.0107 0.7447 1.4436 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: 1.2990 -0.5904 0.0147 -0.6847 9.9819 -3.1210 0.0002 -2.7265 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.1041 0.0793 2.1735 0.0997 0.0615 0.2122 0.0104 0.2506 :VZZ002: EFG INSIDE SPHERE 2 = -4.155005 UP TO R = 2.11000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 60.000000 :SUM : SUM OF EIGENVALUES = -103.152437658 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.0528060346 = 26.1642693181 sum_i Sigma_oo(i)*n(i)/2= 81.8554938314 *n/2= 81.8704762079 :EORB -0.70818451543 ------- FeSe.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.463010019 Ry :2S 001: 2S -59.387491085 Ry :2PP001: 2P* -51.089634901 Ry :2P 001: 2P -50.172218525 Ry :3S 001: 3S -6.058505619 Ry 2.ATOM Se 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 1420.291 0.000 0.000 -1420.291 :1S 002: 1S -918.025013701 Ry :2S 002: 2S -117.290825594 Ry :2PP002: 2P* -105.138388002 Ry :2P 002: 2P -102.069011028 Ry :3S 002: 3S -14.904228955 Ry :3PP002: 3P* -10.748933243 Ry :3P 002: 3P -10.317386171 Ry ------- FeSe.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.827162 0.000000 14883.075152 14888.902314 :RTO002: 2 54.269052 0.000000 39112.290037 39166.559088 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 6.6166942 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0429528 :NTO002: TOTAL CHARGE IN SPHERE 2 = 31.6473490 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 120.00000 119.99730 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 6.6189300 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0441879 :OTO002: TOTAL CHARGE IN SPHERE 2 = 31.6463471 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 120.00000 120.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0009785 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0009060 :DIS : CHARGE DISTANCE ( 0.0009785 for atom 1 spin 1) 0.0009422 :BIG check (qbig,qrms,qtot) 0.326D-03 0.667D-03 0.942D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 8.77603 DISTAN 0.0001827 :CHARG: CLM CHARGE TOTAL 3.20592 DISTAN 0.0002594 :REDuction and DMIX in Broyd: 1.0981 0.2000 :INFO : Dynamic rescale 0.371D+01 :INFO : Number of Memory Steps 8 Skipping 67 :INFO : Reduction 0.7704 Expected 0.1821 Next 0.1162 All 0.7685 :INFO : Bounds 0.695D-01 0.200D+00 0.860D+00 0.695D-01 :DIRM : MEMORY 8/8 RESCALE 3.713 RED 0.770 PRED 0.182 NEXT 0.116 :INFO : DMIXM and Projections 0.695D-01 0.116D+00 :DIRP : |BROYD|= 0.231D-02 |PRATT|= 0.272D-03 ANGLE= 27.4 DEGREES :DIRB : |BROYD|= 0.969D-02 |PRATT|= 0.110D-02 ANGLE= 27.9 DEGREES MSEC1 MIXING SCHEME WITH 0.070 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 6.6189012 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0439605 :CTO002: TOTAL CHARGE IN SPHERE 2 = 31.6465889 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 120.00000 120.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14812.660083 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 371.215 0.000 0.000 371.215 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 0.000 371.215 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 371.215000000 partial forces ------- FeSe.scf0 -------- --------- :ITE592:592. ITERATION --------- :NATO : 2 INDEPENDEND AND 4 TOTAL ATOMS IN UNITCELL SUBSTANCE: FeSe LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.12881 7.12881 10.43450 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 530.28024 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 80 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.31298E+00 :EFG001: EFG = 0.39690 *10**21 V / m**2 V20 TOT/SRF= 0.34372 -0.05189 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.19845 0.00000 0.00000 -0.19845 0.00000 0.00000 0.00000 -0.19845 0.00000 0.00000 -0.19845 0.00000 0.00000 0.00000 0.39690 0.00000 0.00000 0.39690 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 Se VCOUL-ZERO = 0.13087E+00 :EFG002: EFG = -4.14946 *10**21 V / m**2 V20 TOT/SRF= -3.59354 0.01037 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 2.07473 0.00000 0.00000 2.07473 0.00000 0.00000 0.00000 2.07473 0.00000 0.00000 2.07473 0.00000 0.00000 0.00000 -4.14946 0.00000 0.00000 -4.14946 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 1790.686 0.000 0.000 1790.686 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.5528740E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.5528740E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4434203E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4434203E-03 :DEN : DENSITY INTEGRALS = -6223.913327 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.66035 0.65279 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.42812 -0.66035 -0.76777 v5,v5c,v5x 0.17351 0.65279 -0.47928 :VZERY:v0,v0c,v0x -0.69296 0.00000 -0.69296 v5,v5c,v5x -0.69296 0.00000 -0.69296 :VZERX:v0,v0c,v0x 0.07554 0.75350 -0.67795 v5,v5c,v5x 0.07554 0.75350 -0.67795 ------- FeSe.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5725 E(BOTTOM)= -3.610 E(TOP)= -3.535 LOCAL ORBITAL :E2_0001: E( 2)= 0.2300 E(BOTTOM)= -0.020 E(TOP)= 0.480 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Se :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= 0.3000 APW+lo :E2_0002: E( 2)= -3.1250 E(BOTTOM)= -3.160 E(TOP)= -3.090 LOCAL ORBITAL :E0_0002: E( 0)= -1.0100 E(BOTTOM)= -1.550 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 551LOs: 54 RKM= 7.99 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5723920 -3.5723920 -3.5639184 -3.5639184 -3.5601829 :EIG00006: -3.5583019 -3.1216213 -3.1215621 -3.1211070 -3.1210858 :EIG00011: -3.1207016 -3.1207016 -3.1206540 -3.1206540 -3.1199918 :EIG00016: -3.1199485 -0.6605870 -0.5691712 -0.0392500 0.0776363 :EIG00021: 0.0944159 0.0944159 0.1496759 0.1591888 0.1591888 :EIG00026: 0.2830743 0.2860868 0.3275396 0.3436719 0.3436719 :EIG00031: 0.3765906 0.4275832 0.5275349 0.5275349 0.5881843 :EIG00036: 0.7356079 0.7978999 0.8920342 0.8920342 0.9150170 :EIG00041: 1.2868963 1.3449129 1.3579282 1.3701727 1.3755543 :EIG00046: 1.3788637 1.3788637 1.4301197 1.4679709 1.4679709 :EIG00051: 1.5873341 1.5873341 1.6773793 1.7095021 1.8903233 :EIG00056: 1.9666534 ******************************************************** :KPT : NUMBER OF K-POINTS: 819 ------- FeSe.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00022: 22 0.081768 0.146715 2.00000000 :BAN00023: 23 0.100084 0.157000 2.00000000 :BAN00024: 24 0.120865 0.179090 2.00000000 :BAN00025: 25 0.156192 0.239173 2.00000000 :BAN00026: 26 0.200683 0.286851 2.00000000 :BAN00027: 27 0.221765 0.299612 2.00000000 :BAN00028: 28 0.223968 0.327540 2.00000000 :BAN00029: 29 0.267410 0.357660 1.92487257 :BAN00030: 30 0.267442 0.357660 1.86180193 :BAN00031: 31 0.304860 0.453512 0.11762763 :BAN00032: 32 0.305125 0.454757 0.09569788 :BAN00033: 33 0.391554 0.527535 0.00000000 :BAN00034: 34 0.391554 0.527535 0.00000000 :BAN00035: 35 0.588184 0.851639 0.00000000 :BAN00036: 36 0.694872 0.862284 0.00000000 :BAN00037: 37 0.771247 0.970579 0.00000000 Energy to separate low and high energystates: -0.08925 :NLDA : NUMBER OF ELECTRONS = 60.000 :FLDA : F E R M I - ENERGY = 0.82821 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 60.000 :FER : F E R M I - ENERGY = 0.42254 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.044673 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3854 6.4401 6.1749 0.0345 2.1287 4.3114 0.0000 1.3613 1.2225 1.2409 2.3502 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0625 -0.6212 6.0476 -3.5354 0.0565 -0.6156 0.0065 -0.7517 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3229 0.0520 0.3925 0.1027 6.1184 0.2519 0.0281 0.1455 :VZZ001: EFG INSIDE SPHERE 1 = 0.481992 UP TO R = 2.38000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.647141 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.4031 2.187610.0434 0.0107 0.7445 1.4432 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: 1.2988 -0.5903 0.0148 -0.6845 9.9818 -3.1208 0.0002 -2.7265 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.1042 0.0792 2.1729 0.0997 0.0615 0.2121 0.0104 0.2505 :VZZ002: EFG INSIDE SPHERE 2 = -4.155174 UP TO R = 2.11000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 60.000000 :SUM : SUM OF EIGENVALUES = -103.151021685 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.0528060346 = 26.1642693181 sum_i Sigma_oo(i)*n(i)/2= 81.8554938314 *n/2= 81.8704762079 :EORB -0.70818451543 ------- FeSe.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.463005007 Ry :2S 001: 2S -59.387470553 Ry :2PP001: 2P* -51.089614625 Ry :2P 001: 2P -50.172198264 Ry :3S 001: 3S -6.058581719 Ry 2.ATOM Se 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 1419.270 0.000 0.000 -1419.270 :1S 002: 1S -918.024872926 Ry :2S 002: 2S -117.290689678 Ry :2PP002: 2P* -105.138252380 Ry :2P 002: 2P -102.068875372 Ry :3S 002: 3S -14.904069352 Ry :3PP002: 3P* -10.748773898 Ry :3P 002: 3P -10.317226485 Ry ------- FeSe.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.828608 0.000000 14883.074641 14888.903249 :RTO002: 2 54.267485 0.000000 39112.289712 39166.557196 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 6.6163288 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0437406 :NTO002: TOTAL CHARGE IN SPHERE 2 = 31.6467439 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 120.00000 119.99730 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 6.6189012 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0439605 :OTO002: TOTAL CHARGE IN SPHERE 2 = 31.6465889 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 120.00000 120.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0002087 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0001533 :DIS : CHARGE DISTANCE ( 0.0002087 for atom 1 spin 1) 0.0001810 :BIG check (qbig,qrms,qtot) 0.696D-04 0.129D-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 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 8.77587 DISTAN 0.0000353 :CHARG: CLM CHARGE TOTAL 3.20591 DISTAN 0.0000449 :REDuction and DMIX in Broyd: 1.0996 0.2000 :INFO : Dynamic rescale 0.363D+01 :INFO : Number of Memory Steps 8 Skipping 68 :INFO : Reduction 0.1834 Expected 0.1162 Next 0.5862 All 0.1743 :INFO : Bounds 0.139D+00 0.200D+00 0.171D+00 0.139D+00 :DIRM : MEMORY 8/8 RESCALE 3.632 RED 0.183 PRED 0.116 NEXT 0.586 :INFO : DMIXM and Projections 0.139D+00 0.586D+00 :DIRP : |BROYD|= 0.163D-03 |PRATT|= 0.103D-03 ANGLE= 21.6 DEGREES :DIRB : |BROYD|= 0.601D-03 |PRATT|= 0.384D-03 ANGLE= 23.9 DEGREES MSEC1 MIXING SCHEME WITH 0.139 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 6.6189002 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0439428 :CTO002: TOTAL CHARGE IN SPHERE 2 = 31.6466071 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 120.00000 120.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14812.660255 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 371.416 0.000 0.000 371.416 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 0.000 371.416 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 371.416000000 partial forces ------- FeSe.scf0 -------- --------- :ITE593:593. ITERATION --------- :NATO : 2 INDEPENDEND AND 4 TOTAL ATOMS IN UNITCELL SUBSTANCE: FeSe LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.12881 7.12881 10.43450 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 530.28024 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 80 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.31296E+00 :EFG001: EFG = 0.39500 *10**21 V / m**2 V20 TOT/SRF= 0.34208 -0.05193 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.19750 0.00000 0.00000 -0.19750 0.00000 0.00000 0.00000 -0.19750 0.00000 0.00000 -0.19750 0.00000 0.00000 0.00000 0.39500 0.00000 0.00000 0.39500 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 Se VCOUL-ZERO = 0.13088E+00 :EFG002: EFG = -4.14511 *10**21 V / m**2 V20 TOT/SRF= -3.58977 0.01038 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 2.07255 0.00000 0.00000 2.07255 0.00000 0.00000 0.00000 2.07255 0.00000 0.00000 2.07255 0.00000 0.00000 0.00000 -4.14511 0.00000 0.00000 -4.14511 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 1791.020 0.000 0.000 1791.020 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.5527001E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.5527001E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4433937E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4433937E-03 :DEN : DENSITY INTEGRALS = -6223.913289 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.66038 0.65281 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.42815 -0.66038 -0.76777 v5,v5c,v5x 0.17353 0.65281 -0.47928 :VZERY:v0,v0c,v0x -0.69296 0.00000 -0.69296 v5,v5c,v5x -0.69296 0.00000 -0.69296 :VZERX:v0,v0c,v0x 0.07554 0.75349 -0.67795 v5,v5c,v5x 0.07554 0.75349 -0.67795 ------- FeSe.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5725 E(BOTTOM)= -3.610 E(TOP)= -3.535 LOCAL ORBITAL :E2_0001: E( 2)= 0.2300 E(BOTTOM)= -0.020 E(TOP)= 0.480 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Se :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= 0.3000 APW+lo :E2_0002: E( 2)= -3.1250 E(BOTTOM)= -3.160 E(TOP)= -3.090 LOCAL ORBITAL :E0_0002: E( 0)= -1.0100 E(BOTTOM)= -1.550 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 551LOs: 54 RKM= 7.99 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5724057 -3.5724057 -3.5639320 -3.5639320 -3.5601849 :EIG00006: -3.5583038 -3.1216127 -3.1215535 -3.1210984 -3.1210772 :EIG00011: -3.1206943 -3.1206943 -3.1206467 -3.1206467 -3.1199848 :EIG00016: -3.1199415 -0.6605852 -0.5691678 -0.0392523 0.0776250 :EIG00021: 0.0944113 0.0944113 0.1496586 0.1591879 0.1591879 :EIG00026: 0.2830701 0.2860855 0.3275226 0.3436658 0.3436658 :EIG00031: 0.3765751 0.4275872 0.5275373 0.5275373 0.5881826 :EIG00036: 0.7356010 0.7979000 0.8920302 0.8920302 0.9150187 :EIG00041: 1.2869002 1.3449177 1.3579313 1.3701758 1.3755540 :EIG00046: 1.3788547 1.3788547 1.4301195 1.4679764 1.4679764 :EIG00051: 1.5873397 1.5873397 1.6773801 1.7094998 1.8903227 :EIG00056: 1.9666514 ******************************************************** :KPT : NUMBER OF K-POINTS: 819 ------- FeSe.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00022: 22 0.081765 0.146713 2.00000000 :BAN00023: 23 0.100078 0.156983 2.00000000 :BAN00024: 24 0.120859 0.179087 2.00000000 :BAN00025: 25 0.156192 0.239160 2.00000000 :BAN00026: 26 0.200674 0.286847 2.00000000 :BAN00027: 27 0.221752 0.299612 2.00000000 :BAN00028: 28 0.223957 0.327523 2.00000000 :BAN00029: 29 0.267399 0.357654 1.92486251 :BAN00030: 30 0.267433 0.357654 1.86181770 :BAN00031: 31 0.304852 0.453510 0.11762192 :BAN00032: 32 0.305116 0.454755 0.09569788 :BAN00033: 33 0.391546 0.527537 0.00000000 :BAN00034: 34 0.391546 0.527537 0.00000000 :BAN00035: 35 0.588183 0.851636 0.00000000 :BAN00036: 36 0.694872 0.862285 0.00000000 :BAN00037: 37 0.771248 0.970577 0.00000000 Energy to separate low and high energystates: -0.08925 :NLDA : NUMBER OF ELECTRONS = 60.000 :FLDA : F E R M I - ENERGY = 0.82820 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 60.000 :FER : F E R M I - ENERGY = 0.42253 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.044757 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3854 6.4401 6.1750 0.0345 2.1287 4.3114 0.0000 1.3613 1.2225 1.2409 2.3502 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0625 -0.6212 6.0476 -3.5354 0.0565 -0.6156 0.0065 -0.7517 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3229 0.0520 0.3925 0.1026 6.1185 0.2519 0.0281 0.1455 :VZZ001: EFG INSIDE SPHERE 1 = 0.485168 UP TO R = 2.38000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.647085 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.4031 2.187610.0434 0.0107 0.7445 1.4431 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: 1.2988 -0.5903 0.0148 -0.6845 9.9818 -3.1208 0.0002 -2.7265 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.1043 0.0792 2.1728 0.0997 0.0615 0.2121 0.0104 0.2505 :VZZ002: EFG INSIDE SPHERE 2 = -4.154851 UP TO R = 2.11000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 60.000000 :SUM : SUM OF EIGENVALUES = -103.151120904 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.0528060346 = 26.1642693181 sum_i Sigma_oo(i)*n(i)/2= 81.8554938314 *n/2= 81.8704762079 :EORB -0.70818451543 ------- FeSe.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.463012527 Ry :2S 001: 2S -59.387473401 Ry :2PP001: 2P* -51.089617902 Ry :2P 001: 2P -50.172201507 Ry :3S 001: 3S -6.058590786 Ry 2.ATOM Se 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 1419.412 0.000 0.000 -1419.412 :1S 002: 1S -918.024871104 Ry :2S 002: 2S -117.290687869 Ry :2PP002: 2P* -105.138250743 Ry :2P 002: 2P -102.068873711 Ry :3S 002: 3S -14.904061573 Ry :3PP002: 3P* -10.748766105 Ry :3P 002: 3P -10.317218571 Ry ------- FeSe.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.828764 0.000000 14883.074615 14888.903379 :RTO002: 2 54.267443 0.000000 39112.289835 39166.557278 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 6.6162750 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0438244 :NTO002: TOTAL CHARGE IN SPHERE 2 = 31.6466870 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 120.00000 119.99730 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 6.6189002 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0439428 :OTO002: TOTAL CHARGE IN SPHERE 2 = 31.6466071 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 120.00000 120.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0001352 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000836 :DIS : CHARGE DISTANCE ( 0.0001352 for atom 1 spin 1) 0.0001094 :BIG check (qbig,qrms,qtot) 0.451D-04 0.795D-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 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 8.77587 DISTAN 0.0000245 :CHARG: CLM CHARGE TOTAL 3.20591 DISTAN 0.0000309 :REDuction and DMIX in Broyd: 1.0998 0.2000 :INFO : Dynamic rescale 0.356D+01 :INFO : Number of Memory Steps 8 Skipping 69 :INFO : Reduction 0.6913 Expected 0.5862 Next 0.2718 All 0.6889 :INFO : Bounds 0.200D+00 0.200D+00 0.368D+00 0.200D+00 :DIRM : MEMORY 8/8 RESCALE 3.555 RED 0.691 PRED 0.586 NEXT 0.272 :INFO : DMIXM and Projections 0.200D+00 0.272D+00 :DIRP : |BROYD|= 0.277D-03 |PRATT|= 0.100D-03 ANGLE= 45.4 DEGREES :DIRB : |BROYD|= 0.902D-03 |PRATT|= 0.380D-03 ANGLE= 70.5 DEGREES MSEC1 MIXING SCHEME WITH 0.200 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 6.6189073 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0439403 :CTO002: TOTAL CHARGE IN SPHERE 2 = 31.6466060 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 120.00000 120.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14812.660273 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 371.608 0.000 0.000 371.608 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 371.608 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 371.608000000 partial forces ------- FeSe.scf0 -------- --------- :ITE594:594. ITERATION --------- :NATO : 2 INDEPENDEND AND 4 TOTAL ATOMS IN UNITCELL SUBSTANCE: FeSe LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.12881 7.12881 10.43450 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 530.28024 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 80 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.31295E+00 :EFG001: EFG = 0.40254 *10**21 V / m**2 V20 TOT/SRF= 0.34861 -0.05191 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.20127 0.00000 0.00000 -0.20127 0.00000 0.00000 0.00000 -0.20127 0.00000 0.00000 -0.20127 0.00000 0.00000 0.00000 0.40254 0.00000 0.00000 0.40254 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 Se VCOUL-ZERO = 0.13088E+00 :EFG002: EFG = -4.13267 *10**21 V / m**2 V20 TOT/SRF= -3.57899 0.01039 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 2.06633 0.00000 0.00000 2.06633 0.00000 0.00000 0.00000 2.06633 0.00000 0.00000 2.06633 0.00000 0.00000 0.00000 -4.13267 0.00000 0.00000 -4.13267 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 1791.061 0.000 0.000 1791.061 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.5524756E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.5524756E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4434095E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4434095E-03 :DEN : DENSITY INTEGRALS = -6223.912443 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.66036 0.65282 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.42814 -0.66036 -0.76779 v5,v5c,v5x 0.17353 0.65282 -0.47929 :VZERY:v0,v0c,v0x -0.69296 0.00000 -0.69296 v5,v5c,v5x -0.69296 0.00000 -0.69296 :VZERX:v0,v0c,v0x 0.07554 0.75349 -0.67795 v5,v5c,v5x 0.07554 0.75349 -0.67795 ------- FeSe.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5725 E(BOTTOM)= -3.610 E(TOP)= -3.535 LOCAL ORBITAL :E2_0001: E( 2)= 0.2300 E(BOTTOM)= -0.020 E(TOP)= 0.480 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Se :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= 0.3000 APW+lo :E2_0002: E( 2)= -3.1250 E(BOTTOM)= -3.160 E(TOP)= -3.090 LOCAL ORBITAL :E0_0002: E( 0)= -1.0100 E(BOTTOM)= -1.550 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 551LOs: 54 RKM= 7.99 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5723906 -3.5723906 -3.5639168 -3.5639168 -3.5601889 :EIG00006: -3.5583079 -3.1216250 -3.1215657 -3.1211106 -3.1210894 :EIG00011: -3.1207088 -3.1207088 -3.1206612 -3.1206612 -3.1200000 :EIG00016: -3.1199567 -0.6605874 -0.5691702 -0.0392517 0.0776317 :EIG00021: 0.0944107 0.0944107 0.1496708 0.1591869 0.1591869 :EIG00026: 0.2830693 0.2860853 0.3275380 0.3436671 0.3436671 :EIG00031: 0.3765911 0.4275886 0.5275380 0.5275380 0.5881816 :EIG00036: 0.7356058 0.7978988 0.8920323 0.8920323 0.9150141 :EIG00041: 1.2869001 1.3449206 1.3579318 1.3701762 1.3755554 :EIG00046: 1.3788533 1.3788533 1.4301159 1.4679766 1.4679766 :EIG00051: 1.5873409 1.5873409 1.6773833 1.7094972 1.8903237 :EIG00056: 1.9666561 ******************************************************** :KPT : NUMBER OF K-POINTS: 819 ------- FeSe.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00022: 22 0.081764 0.146714 2.00000000 :BAN00023: 23 0.100079 0.156994 2.00000000 :BAN00024: 24 0.120860 0.179086 2.00000000 :BAN00025: 25 0.156191 0.239169 2.00000000 :BAN00026: 26 0.200679 0.286846 2.00000000 :BAN00027: 27 0.221759 0.299612 2.00000000 :BAN00028: 28 0.223958 0.327538 2.00000000 :BAN00029: 29 0.267405 0.357655 1.92487656 :BAN00030: 30 0.267437 0.357655 1.86181332 :BAN00031: 31 0.304854 0.453513 0.11761914 :BAN00032: 32 0.305118 0.454758 0.09569098 :BAN00033: 33 0.391553 0.527538 0.00000000 :BAN00034: 34 0.391553 0.527538 0.00000000 :BAN00035: 35 0.588182 0.851634 0.00000000 :BAN00036: 36 0.694873 0.862287 0.00000000 :BAN00037: 37 0.771251 0.970579 0.00000000 Energy to separate low and high energystates: -0.08925 :NLDA : NUMBER OF ELECTRONS = 60.000 :FLDA : F E R M I - ENERGY = 0.82820 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 60.000 :FER : F E R M I - ENERGY = 0.42253 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.044726 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3854 6.4401 6.1749 0.0345 2.1287 4.3114 0.0000 1.3613 1.2225 1.2408 2.3503 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0625 -0.6212 6.0476 -3.5354 0.0565 -0.6156 0.0065 -0.7517 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3229 0.0520 0.3925 0.1026 6.1184 0.2519 0.0281 0.1455 :VZZ001: EFG INSIDE SPHERE 1 = 0.479642 UP TO R = 2.38000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.647102 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.4031 2.187610.0434 0.0107 0.7445 1.4431 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: 1.2988 -0.5903 0.0148 -0.6845 9.9818 -3.1208 0.0002 -2.7264 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.1043 0.0792 2.1728 0.0997 0.0615 0.2121 0.0104 0.2505 :VZZ002: EFG INSIDE SPHERE 2 = -4.155277 UP TO R = 2.11000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 60.000000 :SUM : SUM OF EIGENVALUES = -103.151231262 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.0528060346 = 26.1642693181 sum_i Sigma_oo(i)*n(i)/2= 81.8554938314 *n/2= 81.8704762079 :EORB -0.70818451543 ------- FeSe.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.463025813 Ry :2S 001: 2S -59.387469008 Ry :2PP001: 2P* -51.089615660 Ry :2P 001: 2P -50.172199076 Ry :3S 001: 3S -6.058581264 Ry 2.ATOM Se 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 1419.411 0.000 0.000 -1419.411 :1S 002: 1S -918.024898829 Ry :2S 002: 2S -117.290714038 Ry :2PP002: 2P* -105.138277387 Ry :2P 002: 2P -102.068900288 Ry :3S 002: 3S -14.904075906 Ry :3PP002: 3P* -10.748780326 Ry :3P 002: 3P -10.317232516 Ry ------- FeSe.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.828788 0.000000 14883.075038 14888.903827 :RTO002: 2 54.267558 0.000000 39112.290122 39166.557681 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 6.6163035 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0437930 :NTO002: TOTAL CHARGE IN SPHERE 2 = 31.6467042 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 120.00000 119.99730 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 6.6189073 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0439403 :OTO002: TOTAL CHARGE IN SPHERE 2 = 31.6466060 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 120.00000 120.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0001096 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000888 :DIS : CHARGE DISTANCE ( 0.0001096 for atom 1 spin 1) 0.0000992 :BIG check (qbig,qrms,qtot) 0.365D-04 0.705D-04 0.992D-04 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 8.77584 DISTAN 0.0000183 :CHARG: CLM CHARGE TOTAL 3.20591 DISTAN 0.0000319 :REDuction and DMIX in Broyd: 1.0998 0.2000 :INFO : Dynamic rescale 0.379D+01 :INFO : Number of Memory Steps 8 Skipping 70 :INFO : Reduction 0.8998 Expected 0.2718 Next 0.1798 All 1.0122 :INFO : Bounds 0.200D+00 0.200D+00 0.556D+00 0.200D+00 :DIRM : MEMORY 8/8 RESCALE 3.791 RED 0.900 PRED 0.272 NEXT 0.180 :INFO : DMIXM and Projections 0.200D+00 0.180D+00 :DIRP : |BROYD|= 0.340D-03 |PRATT|= 0.797D-04 ANGLE= 29.0 DEGREES :DIRB : |BROYD|= 0.148D-02 |PRATT|= 0.386D-03 ANGLE= 27.0 DEGREES MSEC1 MIXING SCHEME WITH 0.200 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 6.6189263 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0439011 :CTO002: TOTAL CHARGE IN SPHERE 2 = 31.6466357 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 120.00000 120.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14812.660267 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 371.650 0.000 0.000 371.650 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 371.650 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 371.650000000 partial forces ------- FeSe.scf0 -------- --------- :ITE595:595. ITERATION --------- :NATO : 2 INDEPENDEND AND 4 TOTAL ATOMS IN UNITCELL SUBSTANCE: FeSe LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.12881 7.12881 10.43450 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 530.28024 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 80 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.31294E+00 :EFG001: EFG = 0.39976 *10**21 V / m**2 V20 TOT/SRF= 0.34620 -0.05196 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.19988 0.00000 0.00000 -0.19988 0.00000 0.00000 0.00000 -0.19988 0.00000 0.00000 -0.19988 0.00000 0.00000 0.00000 0.39976 0.00000 0.00000 0.39976 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 Se VCOUL-ZERO = 0.13089E+00 :EFG002: EFG = -4.12762 *10**21 V / m**2 V20 TOT/SRF= -3.57462 0.01041 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 2.06381 0.00000 0.00000 2.06381 0.00000 0.00000 0.00000 2.06381 0.00000 0.00000 2.06381 0.00000 0.00000 0.00000 -4.12762 0.00000 0.00000 -4.12762 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 1790.872 0.000 0.000 1790.872 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.5521279E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.5521279E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4433479E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4433479E-03 :DEN : DENSITY INTEGRALS = -6223.913046 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.66040 0.65284 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.42819 -0.66040 -0.76779 v5,v5c,v5x 0.17355 0.65284 -0.47929 :VZERY:v0,v0c,v0x -0.69296 0.00000 -0.69296 v5,v5c,v5x -0.69296 0.00000 -0.69296 :VZERX:v0,v0c,v0x 0.07554 0.75349 -0.67795 v5,v5c,v5x 0.07554 0.75349 -0.67795 ------- FeSe.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5725 E(BOTTOM)= -3.610 E(TOP)= -3.535 LOCAL ORBITAL :E2_0001: E( 2)= 0.2300 E(BOTTOM)= -0.020 E(TOP)= 0.480 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Se :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= 0.3000 APW+lo :E2_0002: E( 2)= -3.1250 E(BOTTOM)= -3.160 E(TOP)= -3.090 LOCAL ORBITAL :E0_0002: E( 0)= -1.0100 E(BOTTOM)= -1.550 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 551LOs: 54 RKM= 7.99 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5724089 -3.5724089 -3.5639351 -3.5639351 -3.5601934 :EIG00006: -3.5583123 -3.1216053 -3.1215460 -3.1210910 -3.1210697 :EIG00011: -3.1206909 -3.1206909 -3.1206433 -3.1206433 -3.1199824 :EIG00016: -3.1199391 -0.6605804 -0.5691605 -0.0392542 0.0776184 :EIG00021: 0.0944074 0.0944074 0.1496502 0.1591895 0.1591895 :EIG00026: 0.2830623 0.2860816 0.3275156 0.3436596 0.3436596 :EIG00031: 0.3765721 0.4275931 0.5275425 0.5275425 0.5881835 :EIG00036: 0.7355996 0.7978988 0.8920280 0.8920280 0.9150167 :EIG00041: 1.2869028 1.3449249 1.3579369 1.3701818 1.3755544 :EIG00046: 1.3788453 1.3788453 1.4301195 1.4679843 1.4679843 :EIG00051: 1.5873483 1.5873483 1.6773887 1.7094957 1.8903274 :EIG00056: 1.9666535 ******************************************************** :KPT : NUMBER OF K-POINTS: 819 ------- FeSe.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00022: 22 0.081762 0.146715 2.00000000 :BAN00023: 23 0.100074 0.156974 2.00000000 :BAN00024: 24 0.120856 0.179087 2.00000000 :BAN00025: 25 0.156193 0.239152 2.00000000 :BAN00026: 26 0.200667 0.286838 2.00000000 :BAN00027: 27 0.221744 0.299610 2.00000000 :BAN00028: 28 0.223947 0.327516 2.00000000 :BAN00029: 29 0.267390 0.357647 1.92485944 :BAN00030: 30 0.267424 0.357647 1.86182348 :BAN00031: 31 0.304844 0.453511 0.11760898 :BAN00032: 32 0.305108 0.454756 0.09568839 :BAN00033: 33 0.391543 0.527543 0.00000000 :BAN00034: 34 0.391543 0.527543 0.00000000 :BAN00035: 35 0.588184 0.851633 0.00000000 :BAN00036: 36 0.694874 0.862288 0.00000000 :BAN00037: 37 0.771252 0.970578 0.00000000 Energy to separate low and high energystates: -0.08925 :NLDA : NUMBER OF ELECTRONS = 60.000 :FLDA : F E R M I - ENERGY = 0.82819 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 60.000 :FER : F E R M I - ENERGY = 0.42252 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.044844 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3854 6.4401 6.1750 0.0345 2.1287 4.3114 0.0000 1.3613 1.2225 1.2409 2.3503 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0625 -0.6212 6.0476 -3.5354 0.0565 -0.6156 0.0065 -0.7517 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3229 0.0520 0.3925 0.1026 6.1185 0.2519 0.0281 0.1455 :VZZ001: EFG INSIDE SPHERE 1 = 0.483532 UP TO R = 2.38000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.647017 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.4031 2.187510.0434 0.0107 0.7444 1.4431 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: 1.2988 -0.5903 0.0148 -0.6845 9.9818 -3.1208 0.0002 -2.7264 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.1043 0.0792 2.1727 0.0997 0.0615 0.2121 0.0104 0.2505 :VZZ002: EFG INSIDE SPHERE 2 = -4.155261 UP TO R = 2.11000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 60.000000 :SUM : SUM OF EIGENVALUES = -103.151151891 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.0528060346 = 26.1642693181 sum_i Sigma_oo(i)*n(i)/2= 81.8554938314 *n/2= 81.8704762079 :EORB -0.70818451543 ------- FeSe.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.463033462 Ry :2S 001: 2S -59.387471172 Ry :2PP001: 2P* -51.089618311 Ry :2P 001: 2P -50.172201689 Ry :3S 001: 3S -6.058594243 Ry 2.ATOM Se 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 1419.238 0.000 0.000 -1419.238 :1S 002: 1S -918.024882053 Ry :2S 002: 2S -117.290698283 Ry :2PP002: 2P* -105.138261600 Ry :2P 002: 2P -102.068884506 Ry :3S 002: 3S -14.904057119 Ry :3PP002: 3P* -10.748761544 Ry :3P 002: 3P -10.317213675 Ry ------- FeSe.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.828982 0.000000 14883.075231 14888.904214 :RTO002: 2 54.267358 0.000000 39112.290003 39166.557361 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 6.6162379 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0439109 :NTO002: TOTAL CHARGE IN SPHERE 2 = 31.6466190 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 120.00000 119.99730 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 6.6189263 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0439011 :OTO002: TOTAL CHARGE IN SPHERE 2 = 31.6466357 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 120.00000 120.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0000113 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000178 :DIS : CHARGE DISTANCE ( 0.0000178 for atom 2 spin 1) 0.0000146 :BIG check (qbig,qrms,qtot) 0.595D-05 0.106D-04 0.146D-04 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 8.77579 DISTAN 0.0000054 :CHARG: CLM CHARGE TOTAL 3.20591 DISTAN 0.0000041 :REDuction and DMIX in Broyd: 1.1000 0.2000 :INFO : Dynamic rescale 0.363D+01 :INFO : Number of Memory Steps 8 Skipping 71 :INFO : Reduction 0.2283 Expected 0.1798 Next 0.7757 All 0.1381 :INFO : Bounds 0.400D+00 0.200D+00 0.129D+00 0.129D+00 :DIRM : MEMORY 8/8 RESCALE 3.629 RED 0.228 PRED 0.180 NEXT 0.776 :INFO : DMIXM and Projections 0.129D+00 0.776D+00 :DIRP : |BROYD|= 0.339D-04 |PRATT|= 0.146D-04 ANGLE= 15.5 DEGREES :DIRB : |BROYD|= 0.860D-04 |PRATT|= 0.343D-04 ANGLE= 23.6 DEGREES MSEC1 MIXING SCHEME WITH 0.129 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 6.6189332 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0439017 :CTO002: TOTAL CHARGE IN SPHERE 2 = 31.6466317 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 120.00000 120.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14812.660293 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 371.634 0.000 0.000 371.634 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 371.634 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 371.634000000 partial forces ------- FeSe.scf0 -------- --------- :ITE596:596. ITERATION --------- :NATO : 2 INDEPENDEND AND 4 TOTAL ATOMS IN UNITCELL SUBSTANCE: FeSe LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.12881 7.12881 10.43450 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 530.28024 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 80 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.31294E+00 :EFG001: EFG = 0.40048 *10**21 V / m**2 V20 TOT/SRF= 0.34683 -0.05195 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.20024 0.00000 0.00000 -0.20024 0.00000 0.00000 0.00000 -0.20024 0.00000 0.00000 -0.20024 0.00000 0.00000 0.00000 0.40048 0.00000 0.00000 0.40048 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 Se VCOUL-ZERO = 0.13089E+00 :EFG002: EFG = -4.12653 *10**21 V / m**2 V20 TOT/SRF= -3.57368 0.01041 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 2.06326 0.00000 0.00000 2.06326 0.00000 0.00000 0.00000 2.06326 0.00000 0.00000 2.06326 0.00000 0.00000 0.00000 -4.12653 0.00000 0.00000 -4.12653 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 1790.965 0.000 0.000 1790.965 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.5521253E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.5521253E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4433488E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4433488E-03 :DEN : DENSITY INTEGRALS = -6223.913041 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.66039 0.65284 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.42819 -0.66039 -0.76779 v5,v5c,v5x 0.17355 0.65284 -0.47929 :VZERY:v0,v0c,v0x -0.69296 0.00000 -0.69296 v5,v5c,v5x -0.69296 0.00000 -0.69296 :VZERX:v0,v0c,v0x 0.07554 0.75349 -0.67795 v5,v5c,v5x 0.07554 0.75349 -0.67795 ------- FeSe.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5725 E(BOTTOM)= -3.610 E(TOP)= -3.535 LOCAL ORBITAL :E2_0001: E( 2)= 0.2300 E(BOTTOM)= -0.020 E(TOP)= 0.480 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Se :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= 0.3000 APW+lo :E2_0002: E( 2)= -3.1250 E(BOTTOM)= -3.160 E(TOP)= -3.090 LOCAL ORBITAL :E0_0002: E( 0)= -1.0100 E(BOTTOM)= -1.550 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 551LOs: 54 RKM= 7.99 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5724076 -3.5724076 -3.5639338 -3.5639338 -3.5601943 :EIG00006: -3.5583132 -3.1216065 -3.1215472 -3.1210921 -3.1210709 :EIG00011: -3.1206922 -3.1206922 -3.1206446 -3.1206446 -3.1199837 :EIG00016: -3.1199405 -0.6605815 -0.5691618 -0.0392543 0.0776189 :EIG00021: 0.0944068 0.0944068 0.1496514 0.1591887 0.1591887 :EIG00026: 0.2830617 0.2860811 0.3275168 0.3436595 0.3436595 :EIG00031: 0.3765736 0.4275931 0.5275420 0.5275420 0.5881831 :EIG00036: 0.7355997 0.7978982 0.8920282 0.8920282 0.9150158 :EIG00041: 1.2869026 1.3449247 1.3579363 1.3701814 1.3755546 :EIG00046: 1.3788451 1.3788451 1.4301187 1.4679839 1.4679839 :EIG00051: 1.5873482 1.5873482 1.6773892 1.7094953 1.8903275 :EIG00056: 1.9666539 ******************************************************** :KPT : NUMBER OF K-POINTS: 819 ------- FeSe.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00022: 22 0.081762 0.146714 2.00000000 :BAN00023: 23 0.100073 0.156976 2.00000000 :BAN00024: 24 0.120855 0.179086 2.00000000 :BAN00025: 25 0.156193 0.239153 2.00000000 :BAN00026: 26 0.200667 0.286838 2.00000000 :BAN00027: 27 0.221744 0.299610 2.00000000 :BAN00028: 28 0.223947 0.327517 2.00000000 :BAN00029: 29 0.267390 0.357647 1.92486231 :BAN00030: 30 0.267424 0.357647 1.86182489 :BAN00031: 31 0.304843 0.453511 0.11761095 :BAN00032: 32 0.305108 0.454756 0.09568928 :BAN00033: 33 0.391543 0.527542 0.00000000 :BAN00034: 34 0.391543 0.527542 0.00000000 :BAN00035: 35 0.588183 0.851632 0.00000000 :BAN00036: 36 0.694874 0.862288 0.00000000 :BAN00037: 37 0.771252 0.970578 0.00000000 Energy to separate low and high energystates: -0.08925 :NLDA : NUMBER OF ELECTRONS = 60.000 :FLDA : F E R M I - ENERGY = 0.82819 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 60.000 :FER : F E R M I - ENERGY = 0.42237 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.046583 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3854 6.4399 6.1770 0.0345 2.1286 4.3113 0.0000 1.3612 1.2243 1.2416 2.3498 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0625 -0.6212 6.0476 -3.5354 0.0565 -0.6156 0.0065 -0.7517 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3228 0.0522 0.3923 0.1023 6.1205 0.2517 0.0281 0.1452 :VZZ001: EFG INSIDE SPHERE 1 = 0.568532 UP TO R = 2.38000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.645773 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.4030 2.186310.0434 0.0107 0.7440 1.4422 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: 1.2988 -0.5903 0.0148 -0.6845 9.9818 -3.1208 0.0002 -2.7264 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.1042 0.0792 2.1715 0.0996 0.0615 0.2117 0.0105 0.2504 :VZZ002: EFG INSIDE SPHERE 2 = -4.159249 UP TO R = 2.11000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 60.000000 :SUM : SUM OF EIGENVALUES = -103.154434499 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.0708043927 = 26.1661247192 sum_i Sigma_oo(i)*n(i)/2= 81.867284966 *n/2= 81.8730620689 :EORB -0.705918919946 ------- FeSe.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.463032789 Ry :2S 001: 2S -59.387470392 Ry :2PP001: 2P* -51.089617545 Ry :2P 001: 2P -50.172200922 Ry :3S 001: 3S -6.058593664 Ry 2.ATOM Se 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 1419.298 0.000 0.000 -1419.298 :1S 002: 1S -918.024880111 Ry :2S 002: 2S -117.290697332 Ry :2PP002: 2P* -105.138260454 Ry :2P 002: 2P -102.068883386 Ry :3S 002: 3S -14.904058391 Ry :3PP002: 3P* -10.748762807 Ry :3P 002: 3P -10.317214972 Ry ------- FeSe.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.828072 0.000000 14883.075263 14888.903335 :RTO002: 2 54.265057 0.000000 39112.289930 39166.554986 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 6.6152461 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0456507 :NTO002: TOTAL CHARGE IN SPHERE 2 = 31.6453751 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 120.00000 119.99730 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 6.6189332 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0439017 :OTO002: TOTAL CHARGE IN SPHERE 2 = 31.6466317 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 120.00000 120.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0012286 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0011283 :DIS : CHARGE DISTANCE ( 0.0012286 for atom 1 spin 1) 0.0011784 :BIG check (qbig,qrms,qtot) 0.410D-03 0.834D-03 0.118D-02 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 8.77578 DISTAN 0.0001692 :CHARG: CLM CHARGE TOTAL 3.20591 DISTAN 0.0002313 :REDuction and DMIX in Broyd: 1.0976 0.2000 :INFO : Dynamic rescale 0.363D+01 :INFO : Number of Memory Steps 8 Skipping 72 :INFO : Reduction 45.8798 Expected 0.7757 Next 0.0176 All 53.1545 :INFO : Bounds 0.645D-01 0.200D+00 0.567D+01 0.645D-01 :DIRM : MEMORY 8/8 RESCALE 3.635 RED 45.880 PRED 0.776 NEXT 0.018 :INFO : DMIXM and Projections 0.645D-01 0.176D-01 :DIRP : |BROYD|= 0.538D-04 |PRATT|= 0.228D-03 ANGLE= 133.9 DEGREES :DIRB : |BROYD|= 0.118D-03 |PRATT|= 0.913D-03 ANGLE= 124.3 DEGREES MSEC1 MIXING SCHEME WITH 0.064 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 6.6189234 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0438991 :CTO002: TOTAL CHARGE IN SPHERE 2 = 31.6466392 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 120.00000 120.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14812.661283 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 371.667 0.000 0.000 371.667 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 371.667 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 371.667000000 partial forces ------- FeSe.scf0 -------- --------- :ITE597:597. ITERATION --------- :NATO : 2 INDEPENDEND AND 4 TOTAL ATOMS IN UNITCELL SUBSTANCE: FeSe LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.12881 7.12881 10.43450 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 530.28024 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 80 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.31293E+00 :EFG001: EFG = 0.39864 *10**21 V / m**2 V20 TOT/SRF= 0.34523 -0.05196 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.19932 0.00000 0.00000 -0.19932 0.00000 0.00000 0.00000 -0.19932 0.00000 0.00000 -0.19932 0.00000 0.00000 0.00000 0.39864 0.00000 0.00000 0.39864 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 Se VCOUL-ZERO = 0.13089E+00 :EFG002: EFG = -4.12775 *10**21 V / m**2 V20 TOT/SRF= -3.57474 0.01042 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 2.06388 0.00000 0.00000 2.06388 0.00000 0.00000 0.00000 2.06388 0.00000 0.00000 2.06388 0.00000 0.00000 0.00000 -4.12775 0.00000 0.00000 -4.12775 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 1790.905 0.000 0.000 1790.905 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.5521167E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.5521167E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4433424E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4433424E-03 :DEN : DENSITY INTEGRALS = -6223.913141 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.66040 0.65284 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.42819 -0.66040 -0.76779 v5,v5c,v5x 0.17356 0.65284 -0.47929 :VZERY:v0,v0c,v0x -0.69296 0.00000 -0.69296 v5,v5c,v5x -0.69296 0.00000 -0.69296 :VZERX:v0,v0c,v0x 0.07554 0.75349 -0.67795 v5,v5c,v5x 0.07554 0.75349 -0.67795 ------- FeSe.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5725 E(BOTTOM)= -3.610 E(TOP)= -3.535 LOCAL ORBITAL :E2_0001: E( 2)= 0.2300 E(BOTTOM)= -0.020 E(TOP)= 0.480 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Se :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= 0.3000 APW+lo :E2_0002: E( 2)= -3.1250 E(BOTTOM)= -3.160 E(TOP)= -3.090 LOCAL ORBITAL :E0_0002: E( 0)= -1.0100 E(BOTTOM)= -1.550 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 551LOs: 54 RKM= 7.99 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5724121 -3.5724121 -3.5639383 -3.5639383 -3.5601922 :EIG00006: -3.5583111 -3.1216027 -3.1215435 -3.1210884 -3.1210672 :EIG00011: -3.1206884 -3.1206884 -3.1206407 -3.1206407 -3.1199799 :EIG00016: -3.1199366 -0.6605798 -0.5691597 -0.0392545 0.0776161 :EIG00021: 0.0944071 0.0944071 0.1496464 0.1591897 0.1591897 :EIG00026: 0.2830626 0.2860821 0.3275117 0.3436591 0.3436591 :EIG00031: 0.3765684 0.4275937 0.5275432 0.5275432 0.5881834 :EIG00036: 0.7355982 0.7978992 0.8920272 0.8920272 0.9150176 :EIG00041: 1.2869035 1.3449256 1.3579375 1.3701823 1.3755542 :EIG00046: 1.3788441 1.3788441 1.4301198 1.4679852 1.4679852 :EIG00051: 1.5873492 1.5873492 1.6773885 1.7094957 1.8903272 :EIG00056: 1.9666529 ******************************************************** :KPT : NUMBER OF K-POINTS: 819 ------- FeSe.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00022: 22 0.081762 0.146715 2.00000000 :BAN00023: 23 0.100073 0.156971 2.00000000 :BAN00024: 24 0.120855 0.179087 2.00000000 :BAN00025: 25 0.156194 0.239149 2.00000000 :BAN00026: 26 0.200666 0.286839 2.00000000 :BAN00027: 27 0.221741 0.299611 2.00000000 :BAN00028: 28 0.223945 0.327512 2.00000000 :BAN00029: 29 0.267388 0.357647 1.92485680 :BAN00030: 30 0.267423 0.357647 1.86182694 :BAN00031: 31 0.304843 0.453511 0.11760909 :BAN00032: 32 0.305107 0.454756 0.09568989 :BAN00033: 33 0.391542 0.527543 0.00000000 :BAN00034: 34 0.391542 0.527543 0.00000000 :BAN00035: 35 0.588183 0.851633 0.00000000 :BAN00036: 36 0.694874 0.862288 0.00000000 :BAN00037: 37 0.771252 0.970577 0.00000000 Energy to separate low and high energystates: -0.08925 :NLDA : NUMBER OF ELECTRONS = 60.000 :FLDA : F E R M I - ENERGY = 0.82819 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 60.000 :FER : F E R M I - ENERGY = 0.42237 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.046602 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3854 6.4399 6.1770 0.0345 2.1286 4.3113 0.0000 1.3612 1.2244 1.2417 2.3498 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0625 -0.6212 6.0476 -3.5354 0.0565 -0.6156 0.0065 -0.7517 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3229 0.0522 0.3923 0.1023 6.1205 0.2517 0.0281 0.1452 :VZZ001: EFG INSIDE SPHERE 1 = 0.570374 UP TO R = 2.38000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.645759 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.4030 2.186310.0434 0.0107 0.7440 1.4422 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: 1.2988 -0.5903 0.0148 -0.6845 9.9818 -3.1208 0.0002 -2.7264 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.1042 0.0792 2.1715 0.0996 0.0615 0.2117 0.0105 0.2504 :VZZ002: EFG INSIDE SPHERE 2 = -4.159172 UP TO R = 2.11000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 60.000000 :SUM : SUM OF EIGENVALUES = -103.154398208 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.0708043927 = 26.1661247192 sum_i Sigma_oo(i)*n(i)/2= 81.867284966 *n/2= 81.8730620689 :EORB -0.705918919946 ------- FeSe.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.463033315 Ry :2S 001: 2S -59.387471501 Ry :2PP001: 2P* -51.089618559 Ry :2P 001: 2P -50.172201945 Ry :3S 001: 3S -6.058595887 Ry 2.ATOM Se 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 1419.249 0.000 0.000 -1419.249 :1S 002: 1S -918.024879438 Ry :2S 002: 2S -117.290695808 Ry :2PP002: 2P* -105.138259117 Ry :2P 002: 2P -102.068882023 Ry :3S 002: 3S -14.904054522 Ry :3PP002: 3P* -10.748758955 Ry :3P 002: 3P -10.317211087 Ry ------- FeSe.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.828099 0.000000 14883.075183 14888.903282 :RTO002: 2 54.265001 0.000000 39112.290007 39166.555008 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 6.6152375 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0456690 :NTO002: TOTAL CHARGE IN SPHERE 2 = 31.6453612 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 120.00000 119.99730 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 6.6189234 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0438991 :OTO002: TOTAL CHARGE IN SPHERE 2 = 31.6466392 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 120.00000 120.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0012429 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0011474 :DIS : CHARGE DISTANCE ( 0.0012429 for atom 1 spin 1) 0.0011952 :BIG check (qbig,qrms,qtot) 0.414D-03 0.846D-03 0.120D-02 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 8.77579 DISTAN 0.0001725 :CHARG: CLM CHARGE TOTAL 3.20591 DISTAN 0.0002351 :REDuction and DMIX in Broyd: 1.0976 0.2000 :INFO : Dynamic rescale 0.363D+01 :INFO : Number of Memory Steps 8 Skipping 73 :INFO : Reduction 1.0182 Expected 0.0176 Next 0.0116 All 1.0167 :INFO : Bounds 0.634D-01 0.200D+00 0.862D+01 0.634D-01 :DIRM : MEMORY 8/8 RESCALE 3.627 RED 1.018 PRED 0.018 NEXT 0.012 :INFO : DMIXM and Projections 0.634D-01 0.116D-01 :DIRP : |BROYD|= 0.101D-03 |PRATT|= 0.228D-03 ANGLE= 42.2 DEGREES :DIRB : |BROYD|= 0.207D-03 |PRATT|= 0.912D-03 ANGLE= 53.6 DEGREES MSEC1 MIXING SCHEME WITH 0.063 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 6.6189384 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0439070 :CTO002: TOTAL CHARGE IN SPHERE 2 = 31.6466238 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 120.00000 120.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14812.661287 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 371.656 0.000 0.000 371.656 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 371.656 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 371.656000000 partial forces ------- FeSe.scf0 -------- --------- :ITE598:598. ITERATION --------- :NATO : 2 INDEPENDEND AND 4 TOTAL ATOMS IN UNITCELL SUBSTANCE: FeSe LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.12881 7.12881 10.43450 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 530.28024 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 80 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.31294E+00 :EFG001: EFG = 0.40091 *10**21 V / m**2 V20 TOT/SRF= 0.34720 -0.05195 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.20046 0.00000 0.00000 -0.20046 0.00000 0.00000 0.00000 -0.20046 0.00000 0.00000 -0.20046 0.00000 0.00000 0.00000 0.40091 0.00000 0.00000 0.40091 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 Se VCOUL-ZERO = 0.13089E+00 :EFG002: EFG = -4.12629 *10**21 V / m**2 V20 TOT/SRF= -3.57347 0.01041 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 2.06314 0.00000 0.00000 2.06314 0.00000 0.00000 0.00000 2.06314 0.00000 0.00000 2.06314 0.00000 0.00000 0.00000 -4.12629 0.00000 0.00000 -4.12629 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 1791.094 0.000 0.000 1791.094 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.5521579E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.5521579E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4433533E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4433533E-03 :DEN : DENSITY INTEGRALS = -6223.913084 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.66039 0.65284 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.42818 -0.66039 -0.76779 v5,v5c,v5x 0.17355 0.65284 -0.47929 :VZERY:v0,v0c,v0x -0.69296 0.00000 -0.69296 v5,v5c,v5x -0.69296 0.00000 -0.69296 :VZERX:v0,v0c,v0x 0.07554 0.75349 -0.67795 v5,v5c,v5x 0.07554 0.75349 -0.67795 ------- FeSe.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5725 E(BOTTOM)= -3.610 E(TOP)= -3.535 LOCAL ORBITAL :E2_0001: E( 2)= 0.2300 E(BOTTOM)= -0.020 E(TOP)= 0.480 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Se :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= 0.3000 APW+lo :E2_0002: E( 2)= -3.1250 E(BOTTOM)= -3.160 E(TOP)= -3.090 LOCAL ORBITAL :E0_0002: E( 0)= -1.0100 E(BOTTOM)= -1.550 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 551LOs: 54 RKM= 7.99 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5724045 -3.5724045 -3.5639307 -3.5639307 -3.5601929 :EIG00006: -3.5583118 -3.1216091 -3.1215499 -3.1210947 -3.1210735 :EIG00011: -3.1206947 -3.1206947 -3.1206471 -3.1206471 -3.1199863 :EIG00016: -3.1199430 -0.6605833 -0.5691641 -0.0392542 0.0776203 :EIG00021: 0.0944070 0.0944070 0.1496546 0.1591879 0.1591879 :EIG00026: 0.2830630 0.2860819 0.3275200 0.3436608 0.3436608 :EIG00031: 0.3765769 0.4275926 0.5275414 0.5275414 0.5881824 :EIG00036: 0.7356003 0.7978981 0.8920287 0.8920287 0.9150150 :EIG00041: 1.2869022 1.3449240 1.3579351 1.3701806 1.3755549 :EIG00046: 1.3788456 1.3788456 1.4301177 1.4679828 1.4679828 :EIG00051: 1.5873473 1.5873473 1.6773894 1.7094952 1.8903272 :EIG00056: 1.9666545 ******************************************************** :KPT : NUMBER OF K-POINTS: 819 ------- FeSe.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00022: 22 0.081762 0.146714 2.00000000 :BAN00023: 23 0.100074 0.156979 2.00000000 :BAN00024: 24 0.120856 0.179085 2.00000000 :BAN00025: 25 0.156192 0.239155 2.00000000 :BAN00026: 26 0.200669 0.286839 2.00000000 :BAN00027: 27 0.221746 0.299610 2.00000000 :BAN00028: 28 0.223948 0.327520 2.00000000 :BAN00029: 29 0.267392 0.357648 1.92486669 :BAN00030: 30 0.267426 0.357648 1.86182570 :BAN00031: 31 0.304845 0.453511 0.11761537 :BAN00032: 32 0.305110 0.454756 0.09569224 :BAN00033: 33 0.391545 0.527541 0.00000000 :BAN00034: 34 0.391545 0.527541 0.00000000 :BAN00035: 35 0.588182 0.851632 0.00000000 :BAN00036: 36 0.694874 0.862288 0.00000000 :BAN00037: 37 0.771252 0.970578 0.00000000 Energy to separate low and high energystates: -0.08925 :NLDA : NUMBER OF ELECTRONS = 60.000 :FLDA : F E R M I - ENERGY = 0.82819 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 60.000 :FER : F E R M I - ENERGY = 0.42237 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.046563 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3854 6.4399 6.1770 0.0345 2.1286 4.3113 0.0000 1.3612 1.2243 1.2416 2.3498 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0625 -0.6212 6.0476 -3.5354 0.0565 -0.6156 0.0065 -0.7517 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3228 0.0522 0.3923 0.1023 6.1205 0.2517 0.0281 0.1452 :VZZ001: EFG INSIDE SPHERE 1 = 0.568084 UP TO R = 2.38000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.645787 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.4030 2.186310.0434 0.0107 0.7440 1.4422 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: 1.2988 -0.5903 0.0148 -0.6845 9.9818 -3.1208 0.0002 -2.7264 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.1042 0.0792 2.1715 0.0996 0.0615 0.2117 0.0105 0.2504 :VZZ002: EFG INSIDE SPHERE 2 = -4.159265 UP TO R = 2.11000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 60.000000 :SUM : SUM OF EIGENVALUES = -103.154442702 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.0708043927 = 26.1661247192 sum_i Sigma_oo(i)*n(i)/2= 81.867284966 *n/2= 81.8730620689 :EORB -0.705918919946 ------- FeSe.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.463028969 Ry :2S 001: 2S -59.387467776 Ry :2PP001: 2P* -51.089614793 Ry :2P 001: 2P -50.172198182 Ry :3S 001: 3S -6.058591079 Ry 2.ATOM Se 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 1419.387 0.000 0.000 -1419.387 :1S 002: 1S -918.024877918 Ry :2S 002: 2S -117.290696289 Ry :2PP002: 2P* -105.138259155 Ry :2P 002: 2P -102.068882122 Ry :3S 002: 3S -14.904060989 Ry :3PP002: 3P* -10.748765399 Ry :3P 002: 3P -10.317217626 Ry ------- FeSe.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.828048 0.000000 14883.075257 14888.903305 :RTO002: 2 54.265117 0.000000 39112.289833 39166.554950 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 6.6152569 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0456307 :NTO002: TOTAL CHARGE IN SPHERE 2 = 31.6453898 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 120.00000 119.99730 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 6.6189384 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0439070 :OTO002: TOTAL CHARGE IN SPHERE 2 = 31.6466238 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 120.00000 120.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0012114 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0011072 :DIS : CHARGE DISTANCE ( 0.0012114 for atom 1 spin 1) 0.0011593 :BIG check (qbig,qrms,qtot) 0.404D-03 0.821D-03 0.116D-02 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 8.77578 DISTAN 0.0001658 :CHARG: CLM CHARGE TOTAL 3.20591 DISTAN 0.0002277 :REDuction and DMIX in Broyd: 1.0977 0.2000 :INFO : Dynamic rescale 0.362D+01 :INFO : Number of Memory Steps 8 Skipping 74 :INFO : Reduction 0.9650 Expected 0.0116 Next 0.0124 All 0.9684 :INFO : Bounds 0.655D-01 0.200D+00 0.806D+01 0.655D-01 :DIRM : MEMORY 8/8 RESCALE 3.618 RED 0.965 PRED 0.012 NEXT 0.012 :INFO : DMIXM and Projections 0.655D-01 0.124D-01 :DIRP : |BROYD|= 0.112D-04 |PRATT|= 0.226D-03 ANGLE= 132.0 DEGREES :DIRB : |BROYD|= 0.274D-04 |PRATT|= 0.912D-03 ANGLE= 122.6 DEGREES MSEC1 MIXING SCHEME WITH 0.065 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 6.6189377 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0439057 :CTO002: TOTAL CHARGE IN SPHERE 2 = 31.6466255 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 120.00000 120.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14812.661279 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 371.707 0.000 0.000 371.707 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 371.707 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 371.707000000 partial forces ------- FeSe.scf0 -------- --------- :ITE599:599. ITERATION --------- :NATO : 2 INDEPENDEND AND 4 TOTAL ATOMS IN UNITCELL SUBSTANCE: FeSe LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.12881 7.12881 10.43450 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 530.28024 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 80 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.31294E+00 :EFG001: EFG = 0.40084 *10**21 V / m**2 V20 TOT/SRF= 0.34714 -0.05195 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.20042 0.00000 0.00000 -0.20042 0.00000 0.00000 0.00000 -0.20042 0.00000 0.00000 -0.20042 0.00000 0.00000 0.00000 0.40084 0.00000 0.00000 0.40084 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 Se VCOUL-ZERO = 0.13089E+00 :EFG002: EFG = -4.12641 *10**21 V / m**2 V20 TOT/SRF= -3.57358 0.01041 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 2.06321 0.00000 0.00000 2.06321 0.00000 0.00000 0.00000 2.06321 0.00000 0.00000 2.06321 0.00000 0.00000 0.00000 -4.12641 0.00000 0.00000 -4.12641 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 1791.054 0.000 0.000 1791.054 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.5521510E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.5521510E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4433521E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4433521E-03 :DEN : DENSITY INTEGRALS = -6223.913084 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.66039 0.65284 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.42818 -0.66039 -0.76779 v5,v5c,v5x 0.17355 0.65284 -0.47929 :VZERY:v0,v0c,v0x -0.69296 0.00000 -0.69296 v5,v5c,v5x -0.69296 0.00000 -0.69296 :VZERX:v0,v0c,v0x 0.07554 0.75349 -0.67795 v5,v5c,v5x 0.07554 0.75349 -0.67795 ------- FeSe.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5725 E(BOTTOM)= -3.610 E(TOP)= -3.535 LOCAL ORBITAL :E2_0001: E( 2)= 0.2300 E(BOTTOM)= -0.020 E(TOP)= 0.480 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Se :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= 0.3000 APW+lo :E2_0002: E( 2)= -3.1250 E(BOTTOM)= -3.160 E(TOP)= -3.090 LOCAL ORBITAL :E0_0002: E( 0)= -1.0100 E(BOTTOM)= -1.550 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 551LOs: 54 RKM= 7.99 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5724050 -3.5724050 -3.5639313 -3.5639313 -3.5601933 :EIG00006: -3.5583122 -3.1216085 -3.1215492 -3.1210941 -3.1210729 :EIG00011: -3.1206941 -3.1206941 -3.1206465 -3.1206465 -3.1199857 :EIG00016: -3.1199424 -0.6605829 -0.5691636 -0.0392542 0.0776201 :EIG00021: 0.0944070 0.0944070 0.1496540 0.1591881 0.1591881 :EIG00026: 0.2830627 0.2860817 0.3275195 0.3436606 0.3436606 :EIG00031: 0.3765763 0.4275926 0.5275415 0.5275415 0.5881826 :EIG00036: 0.7356003 0.7978981 0.8920286 0.8920286 0.9150152 :EIG00041: 1.2869022 1.3449241 1.3579354 1.3701808 1.3755549 :EIG00046: 1.3788456 1.3788456 1.4301180 1.4679830 1.4679830 :EIG00051: 1.5873475 1.5873475 1.6773894 1.7094953 1.8903273 :EIG00056: 1.9666544 ******************************************************** :KPT : NUMBER OF K-POINTS: 819 ------- FeSe.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00022: 22 0.081762 0.146714 2.00000000 :BAN00023: 23 0.100074 0.156978 2.00000000 :BAN00024: 24 0.120856 0.179086 2.00000000 :BAN00025: 25 0.156192 0.239155 2.00000000 :BAN00026: 26 0.200669 0.286839 2.00000000 :BAN00027: 27 0.221746 0.299610 2.00000000 :BAN00028: 28 0.223948 0.327519 2.00000000 :BAN00029: 29 0.267392 0.357648 1.92486637 :BAN00030: 30 0.267426 0.357648 1.86182631 :BAN00031: 31 0.304845 0.453511 0.11761520 :BAN00032: 32 0.305109 0.454756 0.09569211 :BAN00033: 33 0.391545 0.527542 0.00000000 :BAN00034: 34 0.391545 0.527542 0.00000000 :BAN00035: 35 0.588183 0.851632 0.00000000 :BAN00036: 36 0.694874 0.862288 0.00000000 :BAN00037: 37 0.771252 0.970578 0.00000000 Energy to separate low and high energystates: -0.08925 :NLDA : NUMBER OF ELECTRONS = 60.000 :FLDA : F E R M I - ENERGY = 0.82819 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 60.000 :FER : F E R M I - ENERGY = 0.42237 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.046567 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3854 6.4399 6.1770 0.0345 2.1286 4.3113 0.0000 1.3612 1.2243 1.2416 2.3498 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0625 -0.6212 6.0476 -3.5354 0.0565 -0.6156 0.0065 -0.7517 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3228 0.0522 0.3923 0.1023 6.1205 0.2517 0.0281 0.1452 :VZZ001: EFG INSIDE SPHERE 1 = 0.568141 UP TO R = 2.38000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.645784 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.4030 2.186310.0434 0.0107 0.7440 1.4422 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: 1.2988 -0.5903 0.0148 -0.6845 9.9818 -3.1208 0.0002 -2.7264 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.1042 0.0792 2.1715 0.0996 0.0615 0.2117 0.0105 0.2504 :VZZ002: EFG INSIDE SPHERE 2 = -4.159269 UP TO R = 2.11000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 60.000000 :SUM : SUM OF EIGENVALUES = -103.154437534 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.0708043927 = 26.1661247192 sum_i Sigma_oo(i)*n(i)/2= 81.867284966 *n/2= 81.8730620689 :EORB -0.705918919946 ------- FeSe.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.463029578 Ry :2S 001: 2S -59.387468213 Ry :2PP001: 2P* -51.089615248 Ry :2P 001: 2P -50.172198636 Ry :3S 001: 3S -6.058591601 Ry 2.ATOM Se 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 1419.361 0.000 0.000 -1419.361 :1S 002: 1S -918.024878288 Ry :2S 002: 2S -117.290696401 Ry :2PP002: 2P* -105.138259322 Ry :2P 002: 2P -102.068882282 Ry :3S 002: 3S -14.904060364 Ry :3PP002: 3P* -10.748764776 Ry :3P 002: 3P -10.317216991 Ry ------- FeSe.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.828052 0.000000 14883.075261 14888.903313 :RTO002: 2 54.265102 0.000000 39112.289851 39166.554953 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 6.6152548 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0456347 :NTO002: TOTAL CHARGE IN SPHERE 2 = 31.6453868 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 120.00000 119.99730 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 6.6189377 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0439057 :OTO002: TOTAL CHARGE IN SPHERE 2 = 31.6466255 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 120.00000 120.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0012152 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0011116 :DIS : CHARGE DISTANCE ( 0.0012152 for atom 1 spin 1) 0.0011634 :BIG check (qbig,qrms,qtot) 0.405D-03 0.823D-03 0.116D-02 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 8.77578 DISTAN 0.0001665 :CHARG: CLM CHARGE TOTAL 3.20591 DISTAN 0.0002285 :REDuction and DMIX in Broyd: 1.0977 0.2000 :INFO : Dynamic rescale 0.361D+01 :INFO : Number of Memory Steps 8 Skipping 75 :INFO : Reduction 1.0038 Expected 0.0124 Next 0.0068 All 1.0035 :INFO : Bounds 0.652D-01 0.200D+00 0.146D+02 0.652D-01 :DIRM : MEMORY 8/8 RESCALE 3.611 RED 1.004 PRED 0.012 NEXT 0.007 :INFO : DMIXM and Projections 0.652D-01 0.684D-02 :DIRP : |BROYD|= 0.216D-04 |PRATT|= 0.226D-03 ANGLE= 119.0 DEGREES :DIRB : |BROYD|= 0.754D-04 |PRATT|= 0.912D-03 ANGLE= 100.8 DEGREES MSEC1 MIXING SCHEME WITH 0.065 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 6.6189379 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0439043 :CTO002: TOTAL CHARGE IN SPHERE 2 = 31.6466267 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 120.00000 120.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14812.661279 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 371.693 0.000 0.000 371.693 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 371.693 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 371.693000000 partial forces ------- FeSe.scf0 -------- --------- :ITE600:600. ITERATION --------- :NATO : 2 INDEPENDEND AND 4 TOTAL ATOMS IN UNITCELL SUBSTANCE: FeSe LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.12881 7.12881 10.43450 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 530.28024 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 80 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.31293E+00 :EFG001: EFG = 0.40042 *10**21 V / m**2 V20 TOT/SRF= 0.34678 -0.05195 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.20021 0.00000 0.00000 -0.20021 0.00000 0.00000 0.00000 -0.20021 0.00000 0.00000 -0.20021 0.00000 0.00000 0.00000 0.40042 0.00000 0.00000 0.40042 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 Se VCOUL-ZERO = 0.13089E+00 :EFG002: EFG = -4.12573 *10**21 V / m**2 V20 TOT/SRF= -3.57299 0.01041 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 2.06286 0.00000 0.00000 2.06286 0.00000 0.00000 0.00000 2.06286 0.00000 0.00000 2.06286 0.00000 0.00000 0.00000 -4.12573 0.00000 0.00000 -4.12573 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 1791.147 0.000 0.000 1791.147 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.5521297E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.5521297E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4433499E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4433499E-03 :DEN : DENSITY INTEGRALS = -6223.913076 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.66039 0.65284 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.42819 -0.66039 -0.76779 v5,v5c,v5x 0.17355 0.65284 -0.47929 :VZERY:v0,v0c,v0x -0.69296 0.00000 -0.69296 v5,v5c,v5x -0.69296 0.00000 -0.69296 :VZERX:v0,v0c,v0x 0.07554 0.75349 -0.67795 v5,v5c,v5x 0.07554 0.75349 -0.67795 ------- FeSe.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5725 E(BOTTOM)= -3.610 E(TOP)= -3.535 LOCAL ORBITAL :E2_0001: E( 2)= 0.2300 E(BOTTOM)= -0.020 E(TOP)= 0.480 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Se :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= 0.3000 APW+lo :E2_0002: E( 2)= -3.1250 E(BOTTOM)= -3.160 E(TOP)= -3.090 LOCAL ORBITAL :E0_0002: E( 0)= -1.0100 E(BOTTOM)= -1.550 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 551LOs: 54 RKM= 7.99 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5724082 -3.5724082 -3.5639345 -3.5639345 -3.5601941 :EIG00006: -3.5583130 -3.1216067 -3.1215475 -3.1210924 -3.1210712 :EIG00011: -3.1206925 -3.1206925 -3.1206449 -3.1206449 -3.1199841 :EIG00016: -3.1199408 -0.6605830 -0.5691635 -0.0392547 0.0776180 :EIG00021: 0.0944058 0.0944058 0.1496506 0.1591876 0.1591876 :EIG00026: 0.2830616 0.2860812 0.3275159 0.3436591 0.3436591 :EIG00031: 0.3765729 0.4275931 0.5275413 0.5275413 0.5881822 :EIG00036: 0.7355987 0.7978980 0.8920280 0.8920280 0.9150154 :EIG00041: 1.2869028 1.3449248 1.3579357 1.3701809 1.3755548 :EIG00046: 1.3788441 1.3788441 1.4301177 1.4679836 1.4679836 :EIG00051: 1.5873481 1.5873481 1.6773894 1.7094948 1.8903270 :EIG00056: 1.9666537 ******************************************************** :KPT : NUMBER OF K-POINTS: 819 ------- FeSe.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00022: 22 0.081761 0.146713 2.00000000 :BAN00023: 23 0.100072 0.156975 2.00000000 :BAN00024: 24 0.120854 0.179085 2.00000000 :BAN00025: 25 0.156191 0.239152 2.00000000 :BAN00026: 26 0.200667 0.286838 2.00000000 :BAN00027: 27 0.221744 0.299610 2.00000000 :BAN00028: 28 0.223946 0.327516 2.00000000 :BAN00029: 29 0.267389 0.357647 1.92486300 :BAN00030: 30 0.267424 0.357647 1.86182705 :BAN00031: 31 0.304843 0.453510 0.11761256 :BAN00032: 32 0.305107 0.454755 0.09569083 :BAN00033: 33 0.391543 0.527541 0.00000000 :BAN00034: 34 0.391543 0.527541 0.00000000 :BAN00035: 35 0.588182 0.851632 0.00000000 :BAN00036: 36 0.694874 0.862288 0.00000000 :BAN00037: 37 0.771252 0.970577 0.00000000 Energy to separate low and high energystates: -0.08925 :NLDA : NUMBER OF ELECTRONS = 60.000 :FLDA : F E R M I - ENERGY = 0.82819 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 60.000 :FER : F E R M I - ENERGY = 0.42237 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.046582 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3854 6.4399 6.1770 0.0345 2.1286 4.3113 0.0000 1.3612 1.2244 1.2416 2.3498 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0625 -0.6212 6.0476 -3.5354 0.0565 -0.6156 0.0065 -0.7517 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3228 0.0522 0.3923 0.1023 6.1205 0.2517 0.0281 0.1452 :VZZ001: EFG INSIDE SPHERE 1 = 0.568792 UP TO R = 2.38000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.645776 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.4030 2.186310.0434 0.0107 0.7440 1.4422 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: 1.2988 -0.5903 0.0148 -0.6845 9.9818 -3.1208 0.0002 -2.7264 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.1042 0.0792 2.1715 0.0996 0.0615 0.2117 0.0105 0.2504 :VZZ002: EFG INSIDE SPHERE 2 = -4.159155 UP TO R = 2.11000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 60.000000 :SUM : SUM OF EIGENVALUES = -103.154467617 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.0708043927 = 26.1661247192 sum_i Sigma_oo(i)*n(i)/2= 81.867284966 *n/2= 81.8730620689 :EORB -0.705918919946 ------- FeSe.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.463032695 Ry :2S 001: 2S -59.387470936 Ry :2PP001: 2P* -51.089618022 Ry :2P 001: 2P -50.172201405 Ry :3S 001: 3S -6.058593975 Ry 2.ATOM Se 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 1419.409 0.000 0.000 -1419.409 :1S 002: 1S -918.024874912 Ry :2S 002: 2S -117.290693706 Ry :2PP002: 2P* -105.138256515 Ry :2P 002: 2P -102.068879490 Ry :3S 002: 3S -14.904058678 Ry :3PP002: 3P* -10.748763091 Ry :3P 002: 3P -10.317215323 Ry ------- FeSe.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.828072 0.000000 14883.075247 14888.903319 :RTO002: 2 54.265105 0.000000 39112.289813 39166.554918 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 6.6152422 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0456497 :NTO002: TOTAL CHARGE IN SPHERE 2 = 31.6453780 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 120.00000 119.99730 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 6.6189379 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0439043 :OTO002: TOTAL CHARGE IN SPHERE 2 = 31.6466267 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 120.00000 120.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0012256 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0011202 :DIS : CHARGE DISTANCE ( 0.0012256 for atom 1 spin 1) 0.0011729 :BIG check (qbig,qrms,qtot) 0.409D-03 0.830D-03 0.117D-02 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 8.77578 DISTAN 0.0001679 :CHARG: CLM CHARGE TOTAL 3.20591 DISTAN 0.0002306 :REDuction and DMIX in Broyd: 1.0977 0.2000 :INFO : Dynamic rescale 0.360D+01 :INFO : Number of Memory Steps 8 Skipping 76 :INFO : Reduction 1.0089 Expected 0.0068 Next 0.0076 All 1.0093 :INFO : Bounds 0.646D-01 0.200D+00 0.132D+02 0.646D-01 :DIRM : MEMORY 8/8 RESCALE 3.605 RED 1.009 PRED 0.007 NEXT 0.008 :INFO : DMIXM and Projections 0.646D-01 0.760D-02 :DIRP : |BROYD|= 0.174D-04 |PRATT|= 0.225D-03 ANGLE= 44.4 DEGREES :DIRB : |BROYD|= 0.483D-04 |PRATT|= 0.912D-03 ANGLE= 59.1 DEGREES MSEC1 MIXING SCHEME WITH 0.065 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 6.6189395 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0439062 :CTO002: TOTAL CHARGE IN SPHERE 2 = 31.6466240 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 120.00000 120.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14812.661282 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 371.738 0.000 0.000 371.738 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 371.738 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 371.738000000 partial forces ------- FeSe.scf0 -------- --------- :ITE601:601. ITERATION --------- :NATO : 2 INDEPENDEND AND 4 TOTAL ATOMS IN UNITCELL SUBSTANCE: FeSe LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.12881 7.12881 10.43450 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 530.28024 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 80 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.31294E+00 :EFG001: EFG = 0.40073 *10**21 V / m**2 V20 TOT/SRF= 0.34704 -0.05195 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.20036 0.00000 0.00000 -0.20036 0.00000 0.00000 0.00000 -0.20036 0.00000 0.00000 -0.20036 0.00000 0.00000 0.00000 0.40073 0.00000 0.00000 0.40073 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 Se VCOUL-ZERO = 0.13089E+00 :EFG002: EFG = -4.12558 *10**21 V / m**2 V20 TOT/SRF= -3.57286 0.01041 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 2.06279 0.00000 0.00000 2.06279 0.00000 0.00000 0.00000 2.06279 0.00000 0.00000 2.06279 0.00000 0.00000 0.00000 -4.12558 0.00000 0.00000 -4.12558 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 1791.181 0.000 0.000 1791.181 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.5521396E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.5521396E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4433523E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4433523E-03 :DEN : DENSITY INTEGRALS = -6223.913064 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.66039 0.65284 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.42818 -0.66039 -0.76779 v5,v5c,v5x 0.17355 0.65284 -0.47929 :VZERY:v0,v0c,v0x -0.69296 0.00000 -0.69296 v5,v5c,v5x -0.69296 0.00000 -0.69296 :VZERX:v0,v0c,v0x 0.07554 0.75349 -0.67795 v5,v5c,v5x 0.07554 0.75349 -0.67795 ------- FeSe.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5725 E(BOTTOM)= -3.610 E(TOP)= -3.535 LOCAL ORBITAL :E2_0001: E( 2)= 0.2300 E(BOTTOM)= -0.020 E(TOP)= 0.480 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Se :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= 0.3000 APW+lo :E2_0002: E( 2)= -3.1250 E(BOTTOM)= -3.160 E(TOP)= -3.090 LOCAL ORBITAL :E0_0002: E( 0)= -1.0100 E(BOTTOM)= -1.550 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 551LOs: 54 RKM= 7.99 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5724071 -3.5724071 -3.5639333 -3.5639333 -3.5601940 :EIG00006: -3.5583129 -3.1216078 -3.1215486 -3.1210935 -3.1210722 :EIG00011: -3.1206936 -3.1206936 -3.1206460 -3.1206460 -3.1199852 :EIG00016: -3.1199419 -0.6605836 -0.5691643 -0.0392546 0.0776187 :EIG00021: 0.0944059 0.0944059 0.1496519 0.1591873 0.1591873 :EIG00026: 0.2830618 0.2860812 0.3275172 0.3436594 0.3436594 :EIG00031: 0.3765741 0.4275928 0.5275410 0.5275410 0.5881820 :EIG00036: 0.7355991 0.7978979 0.8920282 0.8920282 0.9150150 :EIG00041: 1.2869026 1.3449246 1.3579353 1.3701806 1.3755549 :EIG00046: 1.3788445 1.3788445 1.4301174 1.4679831 1.4679831 :EIG00051: 1.5873477 1.5873477 1.6773894 1.7094948 1.8903269 :EIG00056: 1.9666539 ******************************************************** :KPT : NUMBER OF K-POINTS: 819 ------- FeSe.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00022: 22 0.081761 0.146713 2.00000000 :BAN00023: 23 0.100072 0.156976 2.00000000 :BAN00024: 24 0.120854 0.179084 2.00000000 :BAN00025: 25 0.156191 0.239153 2.00000000 :BAN00026: 26 0.200668 0.286838 2.00000000 :BAN00027: 27 0.221744 0.299610 2.00000000 :BAN00028: 28 0.223947 0.327517 2.00000000 :BAN00029: 29 0.267390 0.357647 1.92486347 :BAN00030: 30 0.267424 0.357647 1.86182505 :BAN00031: 31 0.304844 0.453510 0.11761224 :BAN00032: 32 0.305108 0.454755 0.09569029 :BAN00033: 33 0.391544 0.527541 0.00000000 :BAN00034: 34 0.391544 0.527541 0.00000000 :BAN00035: 35 0.588182 0.851631 0.00000000 :BAN00036: 36 0.694874 0.862288 0.00000000 :BAN00037: 37 0.771252 0.970577 0.00000000 Energy to separate low and high energystates: -0.08925 :NLDA : NUMBER OF ELECTRONS = 60.000 :FLDA : F E R M I - ENERGY = 0.82819 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 60.000 :FER : F E R M I - ENERGY = 0.42237 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.046575 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3854 6.4399 6.1770 0.0345 2.1286 4.3113 0.0000 1.3612 1.2243 1.2416 2.3498 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0625 -0.6212 6.0476 -3.5354 0.0565 -0.6156 0.0065 -0.7517 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3228 0.0522 0.3923 0.1023 6.1205 0.2517 0.0281 0.1452 :VZZ001: EFG INSIDE SPHERE 1 = 0.568472 UP TO R = 2.38000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.645781 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.4030 2.186310.0434 0.0107 0.7440 1.4422 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: 1.2988 -0.5903 0.0148 -0.6845 9.9818 -3.1208 0.0002 -2.7264 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.1042 0.0792 2.1715 0.0996 0.0615 0.2117 0.0105 0.2504 :VZZ002: EFG INSIDE SPHERE 2 = -4.159173 UP TO R = 2.11000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 60.000000 :SUM : SUM OF EIGENVALUES = -103.154474954 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.0708043927 = 26.1661247192 sum_i Sigma_oo(i)*n(i)/2= 81.867284966 *n/2= 81.8730620689 :EORB -0.705918919946 ------- FeSe.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.463032009 Ry :2S 001: 2S -59.387470577 Ry :2PP001: 2P* -51.089617632 Ry :2P 001: 2P -50.172201018 Ry :3S 001: 3S -6.058593206 Ry 2.ATOM Se 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 1419.433 0.000 0.000 -1419.433 :1S 002: 1S -918.024874605 Ry :2S 002: 2S -117.290693727 Ry :2PP002: 2P* -105.138256462 Ry :2P 002: 2P -102.068879447 Ry :3S 002: 3S -14.904059748 Ry :3PP002: 3P* -10.748764158 Ry :3P 002: 3P -10.317216407 Ry ------- FeSe.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.828062 0.000000 14883.075248 14888.903310 :RTO002: 2 54.265124 0.000000 39112.289785 39166.554909 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 6.6152456 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0456428 :NTO002: TOTAL CHARGE IN SPHERE 2 = 31.6453832 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 120.00000 119.99730 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 6.6189395 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0439062 :OTO002: TOTAL CHARGE IN SPHERE 2 = 31.6466240 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 120.00000 120.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0012194 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0011130 :DIS : CHARGE DISTANCE ( 0.0012194 for atom 1 spin 1) 0.0011662 :BIG check (qbig,qrms,qtot) 0.406D-03 0.825D-03 0.117D-02 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 8.77578 DISTAN 0.0001667 :CHARG: CLM CHARGE TOTAL 3.20591 DISTAN 0.0002293 :REDuction and DMIX in Broyd: 1.0977 0.2000 :INFO : Dynamic rescale 0.362D+01 :INFO : Number of Memory Steps 8 Skipping 77 :INFO : Reduction 0.9936 Expected 0.0076 Next 0.0083 All 0.9941 :INFO : Bounds 0.650D-01 0.200D+00 0.121D+02 0.650D-01 :DIRM : MEMORY 8/8 RESCALE 3.620 RED 0.994 PRED 0.008 NEXT 0.008 :INFO : DMIXM and Projections 0.650D-01 0.828D-02 :DIRP : |BROYD|= 0.310D-04 |PRATT|= 0.226D-03 ANGLE= 120.5 DEGREES :DIRB : |BROYD|= 0.972D-04 |PRATT|= 0.912D-03 ANGLE= 112.6 DEGREES MSEC1 MIXING SCHEME WITH 0.065 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 6.6189392 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0439018 :CTO002: TOTAL CHARGE IN SPHERE 2 = 31.6466286 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 120.00000 120.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14812.661281 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 371.748 0.000 0.000 371.748 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 371.748 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 371.748000000 partial forces ------- FeSe.scf0 -------- --------- :ITE602:602. ITERATION --------- :NATO : 2 INDEPENDEND AND 4 TOTAL ATOMS IN UNITCELL SUBSTANCE: FeSe LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.12881 7.12881 10.43450 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 530.28024 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 80 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.31293E+00 :EFG001: EFG = 0.39996 *10**21 V / m**2 V20 TOT/SRF= 0.34638 -0.05196 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.19998 0.00000 0.00000 -0.19998 0.00000 0.00000 0.00000 -0.19998 0.00000 0.00000 -0.19998 0.00000 0.00000 0.00000 0.39996 0.00000 0.00000 0.39996 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 Se VCOUL-ZERO = 0.13089E+00 :EFG002: EFG = -4.12616 *10**21 V / m**2 V20 TOT/SRF= -3.57336 0.01042 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 2.06308 0.00000 0.00000 2.06308 0.00000 0.00000 0.00000 2.06308 0.00000 0.00000 2.06308 0.00000 0.00000 0.00000 -4.12616 0.00000 0.00000 -4.12616 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 1791.299 0.000 0.000 1791.299 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.5521567E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.5521567E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4433497E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4433497E-03 :DEN : DENSITY INTEGRALS = -6223.912967 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.66040 0.65285 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.42819 -0.66040 -0.76779 v5,v5c,v5x 0.17356 0.65285 -0.47929 :VZERY:v0,v0c,v0x -0.69296 0.00000 -0.69296 v5,v5c,v5x -0.69296 0.00000 -0.69296 :VZERX:v0,v0c,v0x 0.07554 0.75349 -0.67795 v5,v5c,v5x 0.07554 0.75349 -0.67795 ------- FeSe.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5725 E(BOTTOM)= -3.610 E(TOP)= -3.535 LOCAL ORBITAL :E2_0001: E( 2)= 0.2300 E(BOTTOM)= -0.020 E(TOP)= 0.480 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Se :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= 0.3000 APW+lo :E2_0002: E( 2)= -3.1250 E(BOTTOM)= -3.160 E(TOP)= -3.090 LOCAL ORBITAL :E0_0002: E( 0)= -1.0100 E(BOTTOM)= -1.550 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 551LOs: 54 RKM= 7.99 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5724119 -3.5724119 -3.5639381 -3.5639381 -3.5601961 :EIG00006: -3.5583150 -3.1216057 -3.1215465 -3.1210913 -3.1210701 :EIG00011: -3.1206916 -3.1206916 -3.1206440 -3.1206440 -3.1199832 :EIG00016: -3.1199399 -0.6605834 -0.5691637 -0.0392555 0.0776153 :EIG00021: 0.0944040 0.0944040 0.1496465 0.1591865 0.1591865 :EIG00026: 0.2830596 0.2860798 0.3275120 0.3436570 0.3436570 :EIG00031: 0.3765689 0.4275937 0.5275409 0.5275409 0.5881812 :EIG00036: 0.7355967 0.7978974 0.8920269 0.8920269 0.9150156 :EIG00041: 1.2869036 1.3449251 1.3579356 1.3701813 1.3755547 :EIG00046: 1.3788420 1.3788420 1.4301173 1.4679843 1.4679843 :EIG00051: 1.5873488 1.5873488 1.6773884 1.7094942 1.8903261 :EIG00056: 1.9666529 ******************************************************** :KPT : NUMBER OF K-POINTS: 819 ------- FeSe.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00022: 22 0.081759 0.146712 2.00000000 :BAN00023: 23 0.100070 0.156971 2.00000000 :BAN00024: 24 0.120852 0.179083 2.00000000 :BAN00025: 25 0.156191 0.239148 2.00000000 :BAN00026: 26 0.200664 0.286836 2.00000000 :BAN00027: 27 0.221740 0.299609 2.00000000 :BAN00028: 28 0.223943 0.327512 2.00000000 :BAN00029: 29 0.267386 0.357645 1.92486635 :BAN00030: 30 0.267421 0.357645 1.86184015 :BAN00031: 31 0.304840 0.453509 0.11761784 :BAN00032: 32 0.305105 0.454754 0.09569514 :BAN00033: 33 0.391540 0.527541 0.00000000 :BAN00034: 34 0.391540 0.527541 0.00000000 :BAN00035: 35 0.588181 0.851630 0.00000000 :BAN00036: 36 0.694873 0.862288 0.00000000 :BAN00037: 37 0.771251 0.970576 0.00000000 Energy to separate low and high energystates: -0.08926 :NLDA : NUMBER OF ELECTRONS = 60.000 :FLDA : F E R M I - ENERGY = 0.82819 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 60.000 :FER : F E R M I - ENERGY = 0.42237 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.046602 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3854 6.4399 6.1770 0.0345 2.1286 4.3113 0.0000 1.3612 1.2244 1.2416 2.3498 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0625 -0.6212 6.0476 -3.5354 0.0565 -0.6156 0.0065 -0.7517 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3229 0.0522 0.3923 0.1023 6.1205 0.2517 0.0281 0.1451 :VZZ001: EFG INSIDE SPHERE 1 = 0.569185 UP TO R = 2.38000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.645764 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.4030 2.186310.0434 0.0107 0.7440 1.4422 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: 1.2988 -0.5903 0.0148 -0.6845 9.9818 -3.1208 0.0002 -2.7264 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.1042 0.0792 2.1715 0.0996 0.0615 0.2117 0.0105 0.2504 :VZZ002: EFG INSIDE SPHERE 2 = -4.159015 UP TO R = 2.11000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 60.000000 :SUM : SUM OF EIGENVALUES = -103.154534044 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.0708043927 = 26.1661247192 sum_i Sigma_oo(i)*n(i)/2= 81.867284966 *n/2= 81.8730620689 :EORB -0.705918919946 ------- FeSe.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.463037849 Ry :2S 001: 2S -59.387473780 Ry :2PP001: 2P* -51.089621128 Ry :2P 001: 2P -50.172204488 Ry :3S 001: 3S -6.058596990 Ry 2.ATOM Se 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 1419.493 0.000 0.000 -1419.493 :1S 002: 1S -918.024873854 Ry :2S 002: 2S -117.290692846 Ry :2PP002: 2P* -105.138255633 Ry :2P 002: 2P -102.068878611 Ry :3S 002: 3S -14.904057674 Ry :3PP002: 3P* -10.748762085 Ry :3P 002: 3P -10.317214313 Ry ------- FeSe.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.828101 0.000000 14883.075261 14888.903362 :RTO002: 2 54.265114 0.000000 39112.289848 39166.554962 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 6.6152259 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0456691 :NTO002: TOTAL CHARGE IN SPHERE 2 = 31.6453668 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 120.00000 119.99730 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 6.6189392 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0439018 :OTO002: TOTAL CHARGE IN SPHERE 2 = 31.6466286 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 120.00000 120.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0012405 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0011322 :DIS : CHARGE DISTANCE ( 0.0012405 for atom 1 spin 1) 0.0011863 :BIG check (qbig,qrms,qtot) 0.413D-03 0.840D-03 0.119D-02 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 8.77578 DISTAN 0.0001693 :CHARG: CLM CHARGE TOTAL 3.20591 DISTAN 0.0002331 :REDuction and DMIX in Broyd: 1.0976 0.2000 :INFO : Dynamic rescale 0.364D+01 :INFO : Number of Memory Steps 8 Skipping 78 :INFO : Reduction 1.0160 Expected 0.0083 Next 0.0062 All 1.0166 :INFO : Bounds 0.640D-01 0.200D+00 0.161D+02 0.640D-01 :DIRM : MEMORY 8/8 RESCALE 3.637 RED 1.016 PRED 0.008 NEXT 0.006 :INFO : DMIXM and Projections 0.640D-01 0.621D-02 :DIRP : |BROYD|= 0.426D-04 |PRATT|= 0.227D-03 ANGLE= 64.1 DEGREES :DIRB : |BROYD|= 0.127D-03 |PRATT|= 0.913D-03 ANGLE= 68.2 DEGREES MSEC1 MIXING SCHEME WITH 0.064 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 6.6189393 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0439073 :CTO002: TOTAL CHARGE IN SPHERE 2 = 31.6466230 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 120.00000 120.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14812.661287 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 371.806 0.000 0.000 371.806 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 0.000 371.806 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 371.806000000 partial forces ------- FeSe.scf0 -------- --------- :ITE603:603. ITERATION --------- :NATO : 2 INDEPENDEND AND 4 TOTAL ATOMS IN UNITCELL SUBSTANCE: FeSe LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.12881 7.12881 10.43450 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 530.28024 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 80 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.31294E+00 :EFG001: EFG = 0.40111 *10**21 V / m**2 V20 TOT/SRF= 0.34737 -0.05195 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.20056 0.00000 0.00000 -0.20056 0.00000 0.00000 0.00000 -0.20056 0.00000 0.00000 -0.20056 0.00000 0.00000 0.00000 0.40111 0.00000 0.00000 0.40111 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 Se VCOUL-ZERO = 0.13089E+00 :EFG002: EFG = -4.12526 *10**21 V / m**2 V20 TOT/SRF= -3.57258 0.01041 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 2.06263 0.00000 0.00000 2.06263 0.00000 0.00000 0.00000 2.06263 0.00000 0.00000 2.06263 0.00000 0.00000 0.00000 -4.12526 0.00000 0.00000 -4.12526 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 1791.105 0.000 0.000 1791.105 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.5521246E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.5521246E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4433530E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4433530E-03 :DEN : DENSITY INTEGRALS = -6223.913080 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.66039 0.65284 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.42818 -0.66039 -0.76779 v5,v5c,v5x 0.17355 0.65284 -0.47929 :VZERY:v0,v0c,v0x -0.69296 0.00000 -0.69296 v5,v5c,v5x -0.69296 0.00000 -0.69296 :VZERX:v0,v0c,v0x 0.07554 0.75349 -0.67795 v5,v5c,v5x 0.07554 0.75349 -0.67795 ------- FeSe.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5725 E(BOTTOM)= -3.610 E(TOP)= -3.535 LOCAL ORBITAL :E2_0001: E( 2)= 0.2300 E(BOTTOM)= -0.020 E(TOP)= 0.480 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Se :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= 0.3000 APW+lo :E2_0002: E( 2)= -3.1250 E(BOTTOM)= -3.160 E(TOP)= -3.090 LOCAL ORBITAL :E0_0002: E( 0)= -1.0100 E(BOTTOM)= -1.550 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 551LOs: 54 RKM= 7.99 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5724051 -3.5724051 -3.5639314 -3.5639314 -3.5601934 :EIG00006: -3.5583123 -3.1216086 -3.1215494 -3.1210943 -3.1210731 :EIG00011: -3.1206944 -3.1206944 -3.1206468 -3.1206468 -3.1199860 :EIG00016: -3.1199427 -0.6605834 -0.5691643 -0.0392542 0.0776201 :EIG00021: 0.0944067 0.0944067 0.1496541 0.1591877 0.1591877 :EIG00026: 0.2830626 0.2860817 0.3275194 0.3436604 0.3436604 :EIG00031: 0.3765763 0.4275925 0.5275411 0.5275411 0.5881825 :EIG00036: 0.7356001 0.7978980 0.8920288 0.8920288 0.9150148 :EIG00041: 1.2869021 1.3449244 1.3579353 1.3701804 1.3755550 :EIG00046: 1.3788455 1.3788455 1.4301175 1.4679827 1.4679827 :EIG00051: 1.5873473 1.5873473 1.6773899 1.7094950 1.8903274 :EIG00056: 1.9666544 ******************************************************** :KPT : NUMBER OF K-POINTS: 819 ------- FeSe.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00022: 22 0.081761 0.146714 2.00000000 :BAN00023: 23 0.100073 0.156978 2.00000000 :BAN00024: 24 0.120855 0.179085 2.00000000 :BAN00025: 25 0.156192 0.239155 2.00000000 :BAN00026: 26 0.200669 0.286839 2.00000000 :BAN00027: 27 0.221746 0.299610 2.00000000 :BAN00028: 28 0.223948 0.327519 2.00000000 :BAN00029: 29 0.267392 0.357648 1.92486254 :BAN00030: 30 0.267426 0.357648 1.86181927 :BAN00031: 31 0.304845 0.453511 0.11761010 :BAN00032: 32 0.305109 0.454756 0.09568833 :BAN00033: 33 0.391545 0.527541 0.00000000 :BAN00034: 34 0.391545 0.527541 0.00000000 :BAN00035: 35 0.588183 0.851632 0.00000000 :BAN00036: 36 0.694874 0.862288 0.00000000 :BAN00037: 37 0.771252 0.970578 0.00000000 Energy to separate low and high energystates: -0.08925 :NLDA : NUMBER OF ELECTRONS = 60.000 :FLDA : F E R M I - ENERGY = 0.82819 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 60.000 :FER : F E R M I - ENERGY = 0.42237 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.046566 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3854 6.4399 6.1770 0.0345 2.1286 4.3113 0.0000 1.3612 1.2243 1.2416 2.3498 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0625 -0.6212 6.0476 -3.5354 0.0565 -0.6156 0.0065 -0.7517 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3228 0.0522 0.3923 0.1023 6.1205 0.2517 0.0281 0.1452 :VZZ001: EFG INSIDE SPHERE 1 = 0.568118 UP TO R = 2.38000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.645786 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.4030 2.186310.0434 0.0107 0.7440 1.4422 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: 1.2988 -0.5903 0.0148 -0.6845 9.9818 -3.1208 0.0002 -2.7264 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.1042 0.0792 2.1715 0.0996 0.0615 0.2117 0.0105 0.2504 :VZZ002: EFG INSIDE SPHERE 2 = -4.159228 UP TO R = 2.11000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 60.000000 :SUM : SUM OF EIGENVALUES = -103.154449946 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.0708043927 = 26.1661247192 sum_i Sigma_oo(i)*n(i)/2= 81.867284966 *n/2= 81.8730620689 :EORB -0.705918919946 ------- FeSe.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.463030570 Ry :2S 001: 2S -59.387469617 Ry :2PP001: 2P* -51.089616628 Ry :2P 001: 2P -50.172200017 Ry :3S 001: 3S -6.058591754 Ry 2.ATOM Se 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 1419.391 0.000 0.000 -1419.391 :1S 002: 1S -918.024875792 Ry :2S 002: 2S -117.290694730 Ry :2PP002: 2P* -105.138257492 Ry :2P 002: 2P -102.068880473 Ry :3S 002: 3S -14.904060581 Ry :3PP002: 3P* -10.748764990 Ry :3P 002: 3P -10.317217236 Ry ------- FeSe.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.828047 0.000000 14883.075259 14888.903306 :RTO002: 2 54.265122 0.000000 39112.289773 39166.554895 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 6.6152535 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0456332 :NTO002: TOTAL CHARGE IN SPHERE 2 = 31.6453889 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 120.00000 119.99730 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 6.6189393 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0439073 :OTO002: TOTAL CHARGE IN SPHERE 2 = 31.6466230 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 120.00000 120.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0012121 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0011070 :DIS : CHARGE DISTANCE ( 0.0012121 for atom 1 spin 1) 0.0011595 :BIG check (qbig,qrms,qtot) 0.404D-03 0.821D-03 0.116D-02 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 8.77578 DISTAN 0.0001660 :CHARG: CLM CHARGE TOTAL 3.20591 DISTAN 0.0002280 :REDuction and DMIX in Broyd: 1.0977 0.2000 :INFO : Dynamic rescale 0.360D+01 :INFO : Number of Memory Steps 8 Skipping 79 :INFO : Reduction 0.9793 Expected 0.0062 Next 0.0065 All 0.9780 :INFO : Bounds 0.654D-01 0.200D+00 0.154D+02 0.654D-01 :DIRM : MEMORY 8/8 RESCALE 3.598 RED 0.979 PRED 0.006 NEXT 0.006 :INFO : DMIXM and Projections 0.654D-01 0.648D-02 :DIRP : |BROYD|= 0.230D-04 |PRATT|= 0.225D-03 ANGLE= 28.2 DEGREES :DIRB : |BROYD|= 0.708D-04 |PRATT|= 0.912D-03 ANGLE= 52.8 DEGREES MSEC1 MIXING SCHEME WITH 0.065 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 6.6189405 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0439118 :CTO002: TOTAL CHARGE IN SPHERE 2 = 31.6466180 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 120.00000 120.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14812.661279 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 371.714 0.000 0.000 371.714 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 371.714 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 371.714000000 partial forces ------- FeSe.scf0 -------- --------- :ITE604:604. ITERATION --------- :NATO : 2 INDEPENDEND AND 4 TOTAL ATOMS IN UNITCELL SUBSTANCE: FeSe LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.12881 7.12881 10.43450 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 530.28024 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 80 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.31294E+00 :EFG001: EFG = 0.40172 *10**21 V / m**2 V20 TOT/SRF= 0.34790 -0.05194 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.20086 0.00000 0.00000 -0.20086 0.00000 0.00000 0.00000 -0.20086 0.00000 0.00000 -0.20086 0.00000 0.00000 0.00000 0.40172 0.00000 0.00000 0.40172 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 Se VCOUL-ZERO = 0.13088E+00 :EFG002: EFG = -4.12486 *10**21 V / m**2 V20 TOT/SRF= -3.57224 0.01041 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 2.06243 0.00000 0.00000 2.06243 0.00000 0.00000 0.00000 2.06243 0.00000 0.00000 2.06243 0.00000 0.00000 0.00000 -4.12486 0.00000 0.00000 -4.12486 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 1791.088 0.000 0.000 1791.088 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.5521230E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.5521230E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4433574E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4433574E-03 :DEN : DENSITY INTEGRALS = -6223.912972 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.66038 0.65284 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.42818 -0.66038 -0.76779 v5,v5c,v5x 0.17355 0.65284 -0.47929 :VZERY:v0,v0c,v0x -0.69296 0.00000 -0.69296 v5,v5c,v5x -0.69296 0.00000 -0.69296 :VZERX:v0,v0c,v0x 0.07554 0.75349 -0.67795 v5,v5c,v5x 0.07554 0.75349 -0.67795 ------- FeSe.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5725 E(BOTTOM)= -3.610 E(TOP)= -3.535 LOCAL ORBITAL :E2_0001: E( 2)= 0.2300 E(BOTTOM)= -0.020 E(TOP)= 0.480 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Se :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= 0.3000 APW+lo :E2_0002: E( 2)= -3.1250 E(BOTTOM)= -3.160 E(TOP)= -3.090 LOCAL ORBITAL :E0_0002: E( 0)= -1.0100 E(BOTTOM)= -1.550 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 551LOs: 54 RKM= 7.99 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5724017 -3.5724017 -3.5639279 -3.5639279 -3.5601923 :EIG00006: -3.5583113 -3.1216117 -3.1215525 -3.1210973 -3.1210761 :EIG00011: -3.1206975 -3.1206975 -3.1206498 -3.1206498 -3.1199890 :EIG00016: -3.1199458 -0.6605843 -0.5691655 -0.0392539 0.0776222 :EIG00021: 0.0944077 0.0944077 0.1496581 0.1591877 0.1591877 :EIG00026: 0.2830640 0.2860825 0.3275233 0.3436619 0.3436619 :EIG00031: 0.3765802 0.4275918 0.5275408 0.5275408 0.5881826 :EIG00036: 0.7356014 0.7978981 0.8920296 0.8920296 0.9150144 :EIG00041: 1.2869013 1.3449240 1.3579345 1.3701798 1.3755551 :EIG00046: 1.3788470 1.3788470 1.4301172 1.4679818 1.4679818 :EIG00051: 1.5873463 1.5873463 1.6773904 1.7094952 1.8903275 :EIG00056: 1.9666550 ******************************************************** :KPT : NUMBER OF K-POINTS: 819 ------- FeSe.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00022: 22 0.081762 0.146714 2.00000000 :BAN00023: 23 0.100075 0.156982 2.00000000 :BAN00024: 24 0.120856 0.179085 2.00000000 :BAN00025: 25 0.156192 0.239158 2.00000000 :BAN00026: 26 0.200671 0.286840 2.00000000 :BAN00027: 27 0.221749 0.299610 2.00000000 :BAN00028: 28 0.223950 0.327523 2.00000000 :BAN00029: 29 0.267395 0.357650 1.92486871 :BAN00030: 30 0.267428 0.357650 1.86182219 :BAN00031: 31 0.304847 0.453511 0.11761660 :BAN00032: 32 0.305111 0.454756 0.09569250 :BAN00033: 33 0.391547 0.527541 0.00000000 :BAN00034: 34 0.391547 0.527541 0.00000000 :BAN00035: 35 0.588183 0.851632 0.00000000 :BAN00036: 36 0.694875 0.862288 0.00000000 :BAN00037: 37 0.771252 0.970578 0.00000000 Energy to separate low and high energystates: -0.08925 :NLDA : NUMBER OF ELECTRONS = 60.000 :FLDA : F E R M I - ENERGY = 0.82819 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 60.000 :FER : F E R M I - ENERGY = 0.42238 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.046546 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3854 6.4399 6.1770 0.0345 2.1286 4.3113 0.0000 1.3612 1.2243 1.2416 2.3498 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0625 -0.6212 6.0476 -3.5354 0.0565 -0.6156 0.0065 -0.7517 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3228 0.0522 0.3923 0.1023 6.1205 0.2517 0.0281 0.1452 :VZZ001: EFG INSIDE SPHERE 1 = 0.567460 UP TO R = 2.38000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.645800 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.4030 2.186310.0434 0.0107 0.7440 1.4423 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: 1.2988 -0.5903 0.0148 -0.6845 9.9818 -3.1208 0.0002 -2.7264 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.1042 0.0792 2.1715 0.0996 0.0615 0.2117 0.0105 0.2504 :VZZ002: EFG INSIDE SPHERE 2 = -4.159355 UP TO R = 2.11000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 60.000000 :SUM : SUM OF EIGENVALUES = -103.154450169 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.0708043927 = 26.1661247192 sum_i Sigma_oo(i)*n(i)/2= 81.867284966 *n/2= 81.8730620689 :EORB -0.705918919946 ------- FeSe.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.463032292 Ry :2S 001: 2S -59.387469742 Ry :2PP001: 2P* -51.089616990 Ry :2P 001: 2P -50.172200358 Ry :3S 001: 3S -6.058589153 Ry 2.ATOM Se 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 1419.390 0.000 0.000 -1419.390 :1S 002: 1S -918.024878547 Ry :2S 002: 2S -117.290697287 Ry :2PP002: 2P* -105.138260051 Ry :2P 002: 2P -102.068883032 Ry :3S 002: 3S -14.904063701 Ry :3PP002: 3P* -10.748768104 Ry :3P 002: 3P -10.317220358 Ry ------- FeSe.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.828018 0.000000 14883.075330 14888.903348 :RTO002: 2 54.265154 0.000000 39112.289745 39166.554899 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 6.6152663 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0456132 :NTO002: TOTAL CHARGE IN SPHERE 2 = 31.6454025 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 120.00000 119.99730 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 6.6189405 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0439118 :OTO002: TOTAL CHARGE IN SPHERE 2 = 31.6466180 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 120.00000 120.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0011947 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0010905 :DIS : CHARGE DISTANCE ( 0.0011947 for atom 1 spin 1) 0.0011426 :BIG check (qbig,qrms,qtot) 0.398D-03 0.809D-03 0.114D-02 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 8.77578 DISTAN 0.0001636 :CHARG: CLM CHARGE TOTAL 3.20591 DISTAN 0.0002247 :REDuction and DMIX in Broyd: 1.0977 0.2000 :INFO : Dynamic rescale 0.376D+01 :INFO : Number of Memory Steps 8 Skipping 80 :INFO : Reduction 0.9854 Expected 0.0065 Next 0.0814 All 0.9857 :INFO : Bounds 0.664D-01 0.200D+00 0.123D+01 0.664D-01 :DIRM : MEMORY 8/8 RESCALE 3.759 RED 0.985 PRED 0.006 NEXT 0.081 :INFO : DMIXM and Projections 0.664D-01 0.814D-01 :DIRP : |BROYD|= 0.166D-02 |PRATT|= 0.235D-03 ANGLE= 27.7 DEGREES :DIRB : |BROYD|= 0.478D-02 |PRATT|= 0.915D-03 ANGLE= 50.8 DEGREES MSEC1 MIXING SCHEME WITH 0.066 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 6.6189859 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0442164 :CTO002: TOTAL CHARGE IN SPHERE 2 = 31.6462906 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 120.00000 120.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14812.661275 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 371.698 0.000 0.000 371.698 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 371.698 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 371.698000000 partial forces ------- FeSe.scf0 -------- --------- :ITE605:605. ITERATION --------- :NATO : 2 INDEPENDEND AND 4 TOTAL ATOMS IN UNITCELL SUBSTANCE: FeSe LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.12881 7.12881 10.43450 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 530.28024 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 80 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.31314E+00 :EFG001: EFG = 0.44069 *10**21 V / m**2 V20 TOT/SRF= 0.38165 -0.05149 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.22035 0.00000 0.00000 -0.22035 0.00000 0.00000 0.00000 -0.22035 0.00000 0.00000 -0.22035 0.00000 0.00000 0.00000 0.44069 0.00000 0.00000 0.44069 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 Se VCOUL-ZERO = 0.13078E+00 :EFG002: EFG = -4.11266 *10**21 V / m**2 V20 TOT/SRF= -3.56167 0.01028 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 2.05633 0.00000 0.00000 2.05633 0.00000 0.00000 0.00000 2.05633 0.00000 0.00000 2.05633 0.00000 0.00000 0.00000 -4.11266 0.00000 0.00000 -4.11266 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 1790.181 0.000 0.000 1790.181 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.5526062E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.5526062E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4436707E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4436707E-03 :DEN : DENSITY INTEGRALS = -6223.907623 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.65998 0.65262 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.42783 -0.65998 -0.76785 v5,v5c,v5x 0.17335 0.65262 -0.47928 :VZERY:v0,v0c,v0x -0.69297 0.00000 -0.69297 v5,v5c,v5x -0.69297 0.00000 -0.69297 :VZERX:v0,v0c,v0x 0.07555 0.75352 -0.67797 v5,v5c,v5x 0.07555 0.75352 -0.67797 ------- FeSe.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5725 E(BOTTOM)= -3.610 E(TOP)= -3.535 LOCAL ORBITAL :E2_0001: E( 2)= 0.2300 E(BOTTOM)= -0.020 E(TOP)= 0.480 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Se :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= 0.3000 APW+lo :E2_0002: E( 2)= -3.1250 E(BOTTOM)= -3.160 E(TOP)= -3.090 LOCAL ORBITAL :E0_0002: E( 0)= -1.0100 E(BOTTOM)= -1.550 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 551LOs: 54 RKM= 7.99 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5721654 -3.5721654 -3.5636916 -3.5636916 -3.5601178 :EIG00006: -3.5582369 -3.1218072 -3.1217479 -3.1212924 -3.1212712 :EIG00011: -3.1208908 -3.1208908 -3.1208433 -3.1208433 -3.1201826 :EIG00016: -3.1201393 -0.6606415 -0.5692480 -0.0392317 0.0777695 :EIG00021: 0.0944716 0.0944716 0.1499206 0.1591882 0.1591882 :EIG00026: 0.2831561 0.2861369 0.3277850 0.3437694 0.3437694 :EIG00031: 0.3768416 0.4275440 0.5275229 0.5275229 0.5881862 :EIG00036: 0.7356894 0.7979053 0.8920807 0.8920807 0.9149824 :EIG00041: 1.2868512 1.3448896 1.3578830 1.3701402 1.3755647 :EIG00046: 1.3789421 1.3789421 1.4300960 1.4679144 1.4679144 :EIG00051: 1.5872826 1.5872826 1.6774113 1.7095073 1.8903316 :EIG00056: 1.9666999 ******************************************************** :KPT : NUMBER OF K-POINTS: 819 ------- FeSe.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00022: 22 0.081810 0.146730 2.00000000 :BAN00023: 23 0.100159 0.157237 2.00000000 :BAN00024: 24 0.120936 0.179111 2.00000000 :BAN00025: 25 0.156189 0.239377 2.00000000 :BAN00026: 26 0.200821 0.286936 2.00000000 :BAN00027: 27 0.221937 0.299638 2.00000000 :BAN00028: 28 0.224099 0.327785 2.00000000 :BAN00029: 29 0.267580 0.357755 1.92502356 :BAN00030: 30 0.267580 0.357755 1.86156366 :BAN00031: 31 0.304992 0.453551 0.11769920 :BAN00032: 32 0.305257 0.454793 0.09571314 :BAN00033: 33 0.391696 0.527523 0.00000000 :BAN00034: 34 0.391696 0.527523 0.00000000 :BAN00035: 35 0.588186 0.851650 0.00000000 :BAN00036: 36 0.694890 0.862284 0.00000000 :BAN00037: 37 0.771263 0.970612 0.00000000 Energy to separate low and high energystates: -0.08923 :NLDA : NUMBER OF ELECTRONS = 60.000 :FLDA : F E R M I - ENERGY = 0.82834 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 60.000 :FER : F E R M I - ENERGY = 0.42253 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.045201 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3853 6.4399 6.1758 0.0345 2.1286 4.3112 0.0000 1.3613 1.2235 1.2413 2.3497 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0625 -0.6212 6.0476 -3.5352 0.0564 -0.6157 0.0065 -0.7518 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3228 0.0522 0.3923 0.1024 6.1194 0.2519 0.0281 0.1452 :VZZ001: EFG INSIDE SPHERE 1 = 0.524186 UP TO R = 2.38000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.646715 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.4031 2.187210.0434 0.0107 0.7444 1.4428 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: 1.2990 -0.5904 0.0147 -0.6848 9.9819 -3.1210 0.0002 -2.7264 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.1041 0.0793 2.1724 0.0996 0.0615 0.2119 0.0105 0.2505 :VZZ002: EFG INSIDE SPHERE 2 = -4.166315 UP TO R = 2.11000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 60.000000 :SUM : SUM OF EIGENVALUES = -103.154183675 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.0708043927 = 26.1661247192 sum_i Sigma_oo(i)*n(i)/2= 81.867284966 *n/2= 81.8730620689 :EORB -0.705918919946 ------- FeSe.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.463059199 Ry :2S 001: 2S -59.387436350 Ry :2PP001: 2P* -51.089593351 Ry :2P 001: 2P -50.172175818 Ry :3S 001: 3S -6.058411281 Ry 2.ATOM Se 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 1419.521 0.000 0.000 -1419.521 :1S 002: 1S -918.025046223 Ry :2S 002: 2S -117.290854023 Ry :2PP002: 2P* -105.138416604 Ry :2P 002: 2P -102.069039598 Ry :3S 002: 3S -14.904261698 Ry :3PP002: 3P* -10.748965768 Ry :3P 002: 3P -10.317418685 Ry ------- FeSe.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.826087 0.000000 14883.078625 14888.904712 :RTO002: 2 54.267211 0.000000 39112.288197 39166.555409 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 6.6161265 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0442684 :NTO002: TOTAL CHARGE IN SPHERE 2 = 31.6463173 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 120.00000 119.99730 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 6.6189859 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0442164 :OTO002: TOTAL CHARGE IN SPHERE 2 = 31.6462906 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 120.00000 120.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0000556 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000285 :DIS : CHARGE DISTANCE ( 0.0000556 for atom 1 spin 1) 0.0000420 :BIG check (qbig,qrms,qtot) 0.185D-04 0.312D-04 0.420D-04 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 8.77564 DISTAN 0.0000318 :CHARG: CLM CHARGE TOTAL 3.20591 DISTAN 0.0000133 :REDuction and DMIX in Broyd: 1.0999 0.2000 :INFO : Dynamic rescale 0.336D+01 :INFO : Number of Memory Steps 8 Skipping 81 :INFO : Reduction 0.1435 Expected 0.0814 Next 0.9905 All 0.0730 :INFO : Bounds 0.133D+00 0.200D+00 0.101D+00 0.101D+00 :DIRM : MEMORY 8/8 RESCALE 3.365 RED 0.144 PRED 0.081 NEXT 0.991 :INFO : DMIXM and Projections 0.101D+00 0.991D+00 :DIRP : |BROYD|= 0.649D-04 |PRATT|= 0.621D-04 ANGLE= 8.1 DEGREES :DIRB : |BROYD|= 0.116D-03 |PRATT|= 0.101D-03 ANGLE= 17.4 DEGREES MSEC1 MIXING SCHEME WITH 0.101 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 6.6189701 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0442230 :CTO002: TOTAL CHARGE IN SPHERE 2 = 31.6462919 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 120.00000 120.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14812.660976 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 370.660 0.000 0.000 370.660 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 370.660 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 370.660000000 partial forces ------- FeSe.scf0 -------- --------- :ITE606:606. ITERATION --------- :NATO : 2 INDEPENDEND AND 4 TOTAL ATOMS IN UNITCELL SUBSTANCE: FeSe LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.12881 7.12881 10.43450 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 530.28024 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 80 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.31314E+00 :EFG001: EFG = 0.44102 *10**21 V / m**2 V20 TOT/SRF= 0.38193 -0.05149 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.22051 0.00000 0.00000 -0.22051 0.00000 0.00000 0.00000 -0.22051 0.00000 0.00000 -0.22051 0.00000 0.00000 0.00000 0.44102 0.00000 0.00000 0.44102 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 Se VCOUL-ZERO = 0.13078E+00 :EFG002: EFG = -4.11509 *10**21 V / m**2 V20 TOT/SRF= -3.56378 0.01028 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 2.05755 0.00000 0.00000 2.05755 0.00000 0.00000 0.00000 2.05755 0.00000 0.00000 2.05755 0.00000 0.00000 0.00000 -4.11509 0.00000 0.00000 -4.11509 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 1790.325 0.000 0.000 1790.325 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.5526782E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.5526782E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4436661E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4436661E-03 :DEN : DENSITY INTEGRALS = -6223.907820 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.65998 0.65262 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.42782 -0.65998 -0.76785 v5,v5c,v5x 0.17335 0.65262 -0.47928 :VZERY:v0,v0c,v0x -0.69297 0.00000 -0.69297 v5,v5c,v5x -0.69297 0.00000 -0.69297 :VZERX:v0,v0c,v0x 0.07555 0.75352 -0.67797 v5,v5c,v5x 0.07555 0.75352 -0.67797 ------- FeSe.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5725 E(BOTTOM)= -3.610 E(TOP)= -3.535 LOCAL ORBITAL :E2_0001: E( 2)= 0.2300 E(BOTTOM)= -0.020 E(TOP)= 0.480 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Se :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= 0.3000 APW+lo :E2_0002: E( 2)= -3.1250 E(BOTTOM)= -3.160 E(TOP)= -3.090 LOCAL ORBITAL :E0_0002: E( 0)= -1.0100 E(BOTTOM)= -1.550 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 551LOs: 54 RKM= 7.99 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5721622 -3.5721622 -3.5636884 -3.5636884 -3.5601177 :EIG00006: -3.5582368 -3.1218060 -3.1217467 -3.1212913 -3.1212700 :EIG00011: -3.1208892 -3.1208892 -3.1208416 -3.1208416 -3.1201808 :EIG00016: -3.1201375 -0.6606417 -0.5692483 -0.0392311 0.0777712 :EIG00021: 0.0944720 0.0944720 0.1499233 0.1591882 0.1591882 :EIG00026: 0.2831567 0.2861376 0.3277882 0.3437705 0.3437705 :EIG00031: 0.3768450 0.4275449 0.5275233 0.5275233 0.5881856 :EIG00036: 0.7356896 0.7979054 0.8920814 0.8920814 0.9149823 :EIG00041: 1.2868521 1.3448898 1.3578828 1.3701406 1.3755648 :EIG00046: 1.3789423 1.3789423 1.4300959 1.4679143 1.4679143 :EIG00051: 1.5872828 1.5872828 1.6774090 1.7095072 1.8903301 :EIG00056: 1.9667010 ******************************************************** :KPT : NUMBER OF K-POINTS: 819 ------- FeSe.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00022: 22 0.081810 0.146730 2.00000000 :BAN00023: 23 0.100160 0.157240 2.00000000 :BAN00024: 24 0.120937 0.179111 2.00000000 :BAN00025: 25 0.156189 0.239379 2.00000000 :BAN00026: 26 0.200822 0.286937 2.00000000 :BAN00027: 27 0.221939 0.299639 2.00000000 :BAN00028: 28 0.224100 0.327788 2.00000000 :BAN00029: 29 0.267582 0.357756 1.92502423 :BAN00030: 30 0.267582 0.357756 1.86155930 :BAN00031: 31 0.304994 0.453553 0.11769708 :BAN00032: 32 0.305258 0.454794 0.09571090 :BAN00033: 33 0.391698 0.527523 0.00000000 :BAN00034: 34 0.391698 0.527523 0.00000000 :BAN00035: 35 0.588186 0.851650 0.00000000 :BAN00036: 36 0.694890 0.862285 0.00000000 :BAN00037: 37 0.771264 0.970613 0.00000000 Energy to separate low and high energystates: -0.08923 :NLDA : NUMBER OF ELECTRONS = 60.000 :FLDA : F E R M I - ENERGY = 0.82834 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 60.000 :FER : F E R M I - ENERGY = 0.42239 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.045108 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3852 6.4399 6.1757 0.0345 2.1287 4.3113 0.0000 1.3605 1.2240 1.2415 2.3497 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0625 -0.6212 6.0476 -3.5352 0.0564 -0.6157 0.0065 -0.7518 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3228 0.0519 0.3923 0.1025 6.1192 0.2519 0.0281 0.1454 :VZZ001: EFG INSIDE SPHERE 1 = 0.582667 UP TO R = 2.38000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.647000 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.4031 2.187510.0434 0.0107 0.7446 1.4429 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: 1.2990 -0.5904 0.0147 -0.6848 9.9819 -3.1210 0.0002 -2.7265 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.1041 0.0792 2.1727 0.0997 0.0615 0.2120 0.0104 0.2506 :VZZ002: EFG INSIDE SPHERE 2 = -4.197303 UP TO R = 2.11000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 60.000000 :SUM : SUM OF EIGENVALUES = -103.152859500 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.0633389769 = 26.1650327999 sum_i Sigma_oo(i)*n(i)/2= 81.860390227 *n/2= 81.8793075555 :EORB -0.707934385608 ------- FeSe.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.463055629 Ry :2S 001: 2S -59.387434123 Ry :2PP001: 2P* -51.089590952 Ry :2P 001: 2P -50.172173434 Ry :3S 001: 3S -6.058409150 Ry 2.ATOM Se 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 1419.611 0.000 0.000 -1419.611 :1S 002: 1S -918.025045046 Ry :2S 002: 2S -117.290852059 Ry :2PP002: 2P* -105.138414742 Ry :2P 002: 2P -102.069037723 Ry :3S 002: 3S -14.904260097 Ry :3PP002: 3P* -10.748964195 Ry :3P 002: 3P -10.317417136 Ry ------- FeSe.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.825651 0.000000 14883.078565 14888.904216 :RTO002: 2 54.269871 0.000000 39112.288273 39166.558144 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 6.6157433 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0441749 :NTO002: TOTAL CHARGE IN SPHERE 2 = 31.6466023 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 120.00000 119.99730 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 6.6189701 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0442230 :OTO002: TOTAL CHARGE IN SPHERE 2 = 31.6462919 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 120.00000 120.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0003421 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0002720 :DIS : CHARGE DISTANCE ( 0.0003421 for atom 1 spin 1) 0.0003070 :BIG check (qbig,qrms,qtot) 0.114D-03 0.219D-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 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 8.77566 DISTAN 0.0000904 :CHARG: CLM CHARGE TOTAL 3.20591 DISTAN 0.0000891 :REDuction and DMIX in Broyd: 1.0994 0.2000 :INFO : Dynamic rescale 0.331D+01 :INFO : Number of Memory Steps 8 Skipping 82 :INFO : Reduction 5.1521 Expected 0.9905 Next 0.1743 All 5.5937 :INFO : Bounds 0.505D-01 0.200D+00 0.574D+00 0.505D-01 :DIRM : MEMORY 8/8 RESCALE 3.308 RED 5.152 PRED 0.991 NEXT 0.174 :INFO : DMIXM and Projections 0.505D-01 0.174D+00 :DIRP : |BROYD|= 0.392D-04 |PRATT|= 0.870D-04 ANGLE= 132.7 DEGREES :DIRB : |BROYD|= 0.617D-04 |PRATT|= 0.280D-03 ANGLE= 124.3 DEGREES MSEC1 MIXING SCHEME WITH 0.050 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 6.6189802 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0442214 :CTO002: TOTAL CHARGE IN SPHERE 2 = 31.6462885 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 120.00000 120.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14812.661744 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 370.714 0.000 0.000 370.714 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 370.714 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 370.714000000 partial forces ------- FeSe.scf0 -------- --------- :ITE607:607. ITERATION --------- :NATO : 2 INDEPENDEND AND 4 TOTAL ATOMS IN UNITCELL SUBSTANCE: FeSe LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.12881 7.12881 10.43450 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 530.28024 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 80 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.31314E+00 :EFG001: EFG = 0.44101 *10**21 V / m**2 V20 TOT/SRF= 0.38193 -0.05149 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.22050 0.00000 0.00000 -0.22050 0.00000 0.00000 0.00000 -0.22050 0.00000 0.00000 -0.22050 0.00000 0.00000 0.00000 0.44101 0.00000 0.00000 0.44101 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 Se VCOUL-ZERO = 0.13078E+00 :EFG002: EFG = -4.11352 *10**21 V / m**2 V20 TOT/SRF= -3.56241 0.01028 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 2.05676 0.00000 0.00000 2.05676 0.00000 0.00000 0.00000 2.05676 0.00000 0.00000 2.05676 0.00000 0.00000 0.00000 -4.11352 0.00000 0.00000 -4.11352 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 1790.259 0.000 0.000 1790.259 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.5526428E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.5526428E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4436702E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4436702E-03 :DEN : DENSITY INTEGRALS = -6223.907645 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.65998 0.65262 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.42782 -0.65998 -0.76785 v5,v5c,v5x 0.17335 0.65262 -0.47928 :VZERY:v0,v0c,v0x -0.69297 0.00000 -0.69297 v5,v5c,v5x -0.69297 0.00000 -0.69297 :VZERX:v0,v0c,v0x 0.07555 0.75352 -0.67797 v5,v5c,v5x 0.07555 0.75352 -0.67797 ------- FeSe.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5725 E(BOTTOM)= -3.610 E(TOP)= -3.535 LOCAL ORBITAL :E2_0001: E( 2)= 0.2300 E(BOTTOM)= -0.020 E(TOP)= 0.480 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Se :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= 0.3000 APW+lo :E2_0002: E( 2)= -3.1250 E(BOTTOM)= -3.160 E(TOP)= -3.090 LOCAL ORBITAL :E0_0002: E( 0)= -1.0100 E(BOTTOM)= -1.550 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 551LOs: 54 RKM= 7.99 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5721629 -3.5721629 -3.5636891 -3.5636891 -3.5601174 :EIG00006: -3.5582365 -3.1218081 -3.1217488 -3.1212933 -3.1212721 :EIG00011: -3.1208916 -3.1208916 -3.1208440 -3.1208440 -3.1201832 :EIG00016: -3.1201400 -0.6606422 -0.5692489 -0.0392314 0.0777709 :EIG00021: 0.0944720 0.0944720 0.1499231 0.1591881 0.1591881 :EIG00026: 0.2831568 0.2861374 0.3277876 0.3437704 0.3437704 :EIG00031: 0.3768443 0.4275440 0.5275227 0.5275227 0.5881858 :EIG00036: 0.7356898 0.7979053 0.8920813 0.8920813 0.9149821 :EIG00041: 1.2868512 1.3448895 1.3578825 1.3701400 1.3755648 :EIG00046: 1.3789427 1.3789427 1.4300957 1.4679139 1.4679139 :EIG00051: 1.5872822 1.5872822 1.6774104 1.7095073 1.8903309 :EIG00056: 1.9667005 ******************************************************** :KPT : NUMBER OF K-POINTS: 819 ------- FeSe.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00022: 22 0.081810 0.146730 2.00000000 :BAN00023: 23 0.100160 0.157240 2.00000000 :BAN00024: 24 0.120937 0.179111 2.00000000 :BAN00025: 25 0.156189 0.239379 2.00000000 :BAN00026: 26 0.200822 0.286937 2.00000000 :BAN00027: 27 0.221939 0.299638 2.00000000 :BAN00028: 28 0.224100 0.327788 2.00000000 :BAN00029: 29 0.267582 0.357756 1.92502352 :BAN00030: 30 0.267582 0.357756 1.86155838 :BAN00031: 31 0.304994 0.453552 0.11769737 :BAN00032: 32 0.305258 0.454793 0.09571131 :BAN00033: 33 0.391698 0.527523 0.00000000 :BAN00034: 34 0.391698 0.527523 0.00000000 :BAN00035: 35 0.588186 0.851650 0.00000000 :BAN00036: 36 0.694890 0.862284 0.00000000 :BAN00037: 37 0.771263 0.970612 0.00000000 Energy to separate low and high energystates: -0.08923 :NLDA : NUMBER OF ELECTRONS = 60.000 :FLDA : F E R M I - ENERGY = 0.82834 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 60.000 :FER : F E R M I - ENERGY = 0.42239 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.045105 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3852 6.4399 6.1757 0.0345 2.1287 4.3113 0.0000 1.3605 1.2240 1.2415 2.3497 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0625 -0.6212 6.0476 -3.5352 0.0564 -0.6157 0.0065 -0.7518 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3228 0.0519 0.3923 0.1025 6.1192 0.2519 0.0281 0.1454 :VZZ001: EFG INSIDE SPHERE 1 = 0.582958 UP TO R = 2.38000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.647003 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.4031 2.187510.0434 0.0107 0.7446 1.4429 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: 1.2990 -0.5904 0.0147 -0.6848 9.9819 -3.1210 0.0002 -2.7264 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.1041 0.0792 2.1727 0.0997 0.0615 0.2120 0.0104 0.2506 :VZZ002: EFG INSIDE SPHERE 2 = -4.197409 UP TO R = 2.11000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 60.000000 :SUM : SUM OF EIGENVALUES = -103.152916488 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.0633389769 = 26.1650327999 sum_i Sigma_oo(i)*n(i)/2= 81.860390227 *n/2= 81.8793075555 :EORB -0.707934385608 ------- FeSe.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.463058441 Ry :2S 001: 2S -59.387435804 Ry :2PP001: 2P* -51.089592796 Ry :2P 001: 2P -50.172175264 Ry :3S 001: 3S -6.058409566 Ry 2.ATOM Se 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 1419.575 0.000 0.000 -1419.575 :1S 002: 1S -918.025046604 Ry :2S 002: 2S -117.290854103 Ry :2PP002: 2P* -105.138416705 Ry :2P 002: 2P -102.069039696 Ry :3S 002: 3S -14.904262475 Ry :3PP002: 3P* -10.748966554 Ry :3P 002: 3P -10.317419490 Ry ------- FeSe.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.825643 0.000000 14883.078622 14888.904265 :RTO002: 2 54.269895 0.000000 39112.288216 39166.558110 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 6.6157421 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0441724 :NTO002: TOTAL CHARGE IN SPHERE 2 = 31.6466055 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 120.00000 119.99730 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 6.6189802 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0442214 :OTO002: TOTAL CHARGE IN SPHERE 2 = 31.6462885 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 120.00000 120.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0003442 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0002773 :DIS : CHARGE DISTANCE ( 0.0003442 for atom 1 spin 1) 0.0003107 :BIG check (qbig,qrms,qtot) 0.115D-03 0.221D-03 0.311D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 8.77565 DISTAN 0.0000921 :CHARG: CLM CHARGE TOTAL 3.20591 DISTAN 0.0000899 :REDuction and DMIX in Broyd: 1.0994 0.2000 :INFO : Dynamic rescale 0.325D+01 :INFO : Number of Memory Steps 8 Skipping 83 :INFO : Reduction 1.0140 Expected 0.1743 Next 0.0591 All 1.0105 :INFO : Bounds 0.500D-01 0.200D+00 0.169D+01 0.500D-01 :DIRM : MEMORY 8/8 RESCALE 3.252 RED 1.014 PRED 0.174 NEXT 0.059 :INFO : DMIXM and Projections 0.500D-01 0.591D-01 :DIRP : |BROYD|= 0.525D-03 |PRATT|= 0.861D-04 ANGLE= 48.1 DEGREES :DIRB : |BROYD|= 0.851D-03 |PRATT|= 0.280D-03 ANGLE= 56.8 DEGREES MSEC1 MIXING SCHEME WITH 0.050 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 6.6188416 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0442498 :CTO002: TOTAL CHARGE IN SPHERE 2 = 31.6463294 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 120.00000 120.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14812.661744 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 370.684 0.000 0.000 370.684 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 370.684 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 370.684000000 partial forces ------- FeSe.scf0 -------- --------- :ITE608:608. ITERATION --------- :NATO : 2 INDEPENDEND AND 4 TOTAL ATOMS IN UNITCELL SUBSTANCE: FeSe LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.12881 7.12881 10.43450 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 530.28024 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 80 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.31314E+00 :EFG001: EFG = 0.44205 *10**21 V / m**2 V20 TOT/SRF= 0.38283 -0.05151 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.22103 0.00000 0.00000 -0.22103 0.00000 0.00000 0.00000 -0.22103 0.00000 0.00000 -0.22103 0.00000 0.00000 0.00000 0.44205 0.00000 0.00000 0.44205 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 Se VCOUL-ZERO = 0.13079E+00 :EFG002: EFG = -4.13520 *10**21 V / m**2 V20 TOT/SRF= -3.58119 0.01026 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 2.06760 0.00000 0.00000 2.06760 0.00000 0.00000 0.00000 2.06760 0.00000 0.00000 2.06760 0.00000 0.00000 0.00000 -4.13520 0.00000 0.00000 -4.13520 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 1791.085 0.000 0.000 1791.085 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.5531367E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.5531367E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4436197E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4436197E-03 :DEN : DENSITY INTEGRALS = -6223.909908 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.65999 0.65263 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.42781 -0.65999 -0.76783 v5,v5c,v5x 0.17336 0.65263 -0.47927 :VZERY:v0,v0c,v0x -0.69296 0.00000 -0.69296 v5,v5c,v5x -0.69296 0.00000 -0.69296 :VZERX:v0,v0c,v0x 0.07555 0.75351 -0.67796 v5,v5c,v5x 0.07555 0.75351 -0.67796 ------- FeSe.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5725 E(BOTTOM)= -3.610 E(TOP)= -3.535 LOCAL ORBITAL :E2_0001: E( 2)= 0.2300 E(BOTTOM)= -0.020 E(TOP)= 0.480 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Se :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= 0.3000 APW+lo :E2_0002: E( 2)= -3.1250 E(BOTTOM)= -3.160 E(TOP)= -3.090 LOCAL ORBITAL :E0_0002: E( 0)= -1.0100 E(BOTTOM)= -1.550 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 551LOs: 54 RKM= 7.99 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5721481 -3.5721481 -3.5636741 -3.5636741 -3.5601200 :EIG00006: -3.5582391 -3.1217835 -3.1217243 -3.1212691 -3.1212479 :EIG00011: -3.1208631 -3.1208631 -3.1208155 -3.1208155 -3.1201536 :EIG00016: -3.1201103 -0.6606372 -0.5692425 -0.0392273 0.0777782 :EIG00021: 0.0944742 0.0944742 0.1499319 0.1591910 0.1591910 :EIG00026: 0.2831572 0.2861407 0.3278013 0.3437742 0.3437742 :EIG00031: 0.3768592 0.4275550 0.5275298 0.5275298 0.5881829 :EIG00036: 0.7356896 0.7979069 0.8920837 0.8920837 0.9149846 :EIG00041: 1.2868626 1.3448932 1.3578854 1.3701474 1.3755651 :EIG00046: 1.3789404 1.3789404 1.4300982 1.4679191 1.4679191 :EIG00051: 1.5872892 1.5872892 1.6773915 1.7095066 1.8903208 :EIG00056: 1.9667075 ******************************************************** :KPT : NUMBER OF K-POINTS: 819 ------- FeSe.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00022: 22 0.081813 0.146735 2.00000000 :BAN00023: 23 0.100163 0.157249 2.00000000 :BAN00024: 24 0.120940 0.179113 2.00000000 :BAN00025: 25 0.156192 0.239387 2.00000000 :BAN00026: 26 0.200825 0.286937 2.00000000 :BAN00027: 27 0.221944 0.299644 2.00000000 :BAN00028: 28 0.224099 0.327801 2.00000000 :BAN00029: 29 0.267584 0.357759 1.92503616 :BAN00030: 30 0.267584 0.357759 1.86156442 :BAN00031: 31 0.304997 0.453561 0.11769423 :BAN00032: 32 0.305261 0.454802 0.09570519 :BAN00033: 33 0.391705 0.527530 0.00000000 :BAN00034: 34 0.391705 0.527530 0.00000000 :BAN00035: 35 0.588183 0.851651 0.00000000 :BAN00036: 36 0.694889 0.862289 0.00000000 :BAN00037: 37 0.771270 0.970618 0.00000000 Energy to separate low and high energystates: -0.08923 :NLDA : NUMBER OF ELECTRONS = 60.000 :FLDA : F E R M I - ENERGY = 0.82834 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 60.000 :FER : F E R M I - ENERGY = 0.42240 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.045108 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3852 6.4399 6.1757 0.0345 2.1287 4.3113 0.0000 1.3605 1.2240 1.2414 2.3498 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0625 -0.6212 6.0476 -3.5352 0.0564 -0.6157 0.0065 -0.7518 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3228 0.0520 0.3923 0.1025 6.1192 0.2519 0.0281 0.1454 :VZZ001: EFG INSIDE SPHERE 1 = 0.577741 UP TO R = 2.38000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.646978 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.4031 2.187410.0434 0.0107 0.7446 1.4429 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: 1.2990 -0.5904 0.0147 -0.6847 9.9819 -3.1210 0.0002 -2.7266 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.1041 0.0792 2.1727 0.0997 0.0615 0.2120 0.0104 0.2506 :VZZ002: EFG INSIDE SPHERE 2 = -4.196321 UP TO R = 2.11000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 60.000000 :SUM : SUM OF EIGENVALUES = -103.152126370 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.0633389769 = 26.1650327999 sum_i Sigma_oo(i)*n(i)/2= 81.860390227 *n/2= 81.8793075555 :EORB -0.707934385608 ------- FeSe.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.463019963 Ry :2S 001: 2S -59.387411558 Ry :2PP001: 2P* -51.089566514 Ry :2P 001: 2P -50.172149161 Ry :3S 001: 3S -6.058399884 Ry 2.ATOM Se 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 1420.037 0.000 0.000 -1420.037 :1S 002: 1S -918.025030594 Ry :2S 002: 2S -117.290830976 Ry :2PP002: 2P* -105.138394749 Ry :2P 002: 2P -102.069017583 Ry :3S 002: 3S -14.904234366 Ry :3PP002: 3P* -10.748938693 Ry :3P 002: 3P -10.317391684 Ry ------- FeSe.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.825716 0.000000 14883.077913 14888.903629 :RTO002: 2 54.269613 0.000000 39112.289022 39166.558634 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 6.6157853 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0441756 :NTO002: TOTAL CHARGE IN SPHERE 2 = 31.6465807 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 120.00000 119.99730 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 6.6188416 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0442498 :OTO002: TOTAL CHARGE IN SPHERE 2 = 31.6463294 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 120.00000 120.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0003148 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0002267 :DIS : CHARGE DISTANCE ( 0.0003148 for atom 1 spin 1) 0.0002707 :BIG check (qbig,qrms,qtot) 0.105D-03 0.194D-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 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 8.77581 DISTAN 0.0000749 :CHARG: CLM CHARGE TOTAL 3.20591 DISTAN 0.0000777 :REDuction and DMIX in Broyd: 1.0995 0.2000 :INFO : Dynamic rescale 0.321D+01 :INFO : Number of Memory Steps 8 Skipping 84 :INFO : Reduction 0.8387 Expected 0.0591 Next 0.0647 All 0.8593 :INFO : Bounds 0.581D-01 0.200D+00 0.155D+01 0.581D-01 :DIRM : MEMORY 8/8 RESCALE 3.209 RED 0.839 PRED 0.059 NEXT 0.065 :INFO : DMIXM and Projections 0.581D-01 0.647D-01 :DIRP : |BROYD|= 0.252D-04 |PRATT|= 0.804D-04 ANGLE= 34.5 DEGREES :DIRB : |BROYD|= 0.536D-04 |PRATT|= 0.280D-03 ANGLE= 45.0 DEGREES MSEC1 MIXING SCHEME WITH 0.058 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 6.6188367 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0442495 :CTO002: TOTAL CHARGE IN SPHERE 2 = 31.6463322 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 120.00000 120.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14812.661745 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 371.048 0.000 0.000 371.048 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 371.048 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 371.048000000 partial forces ------- FeSe.scf0 -------- --------- :ITE609:609. ITERATION --------- :NATO : 2 INDEPENDEND AND 4 TOTAL ATOMS IN UNITCELL SUBSTANCE: FeSe LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.12881 7.12881 10.43450 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 530.28024 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 80 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.31313E+00 :EFG001: EFG = 0.44213 *10**21 V / m**2 V20 TOT/SRF= 0.38289 -0.05151 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.22106 0.00000 0.00000 -0.22106 0.00000 0.00000 0.00000 -0.22106 0.00000 0.00000 -0.22106 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 = 0.13079E+00 :EFG002: EFG = -4.13612 *10**21 V / m**2 V20 TOT/SRF= -3.58198 0.01026 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 2.06806 0.00000 0.00000 2.06806 0.00000 0.00000 0.00000 2.06806 0.00000 0.00000 2.06806 0.00000 0.00000 0.00000 -4.13612 0.00000 0.00000 -4.13612 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 1791.051 0.000 0.000 1791.051 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.5531448E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.5531448E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4436167E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4436167E-03 :DEN : DENSITY INTEGRALS = -6223.909923 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.65999 0.65263 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.42781 -0.65999 -0.76782 v5,v5c,v5x 0.17336 0.65263 -0.47927 :VZERY:v0,v0c,v0x -0.69296 0.00000 -0.69296 v5,v5c,v5x -0.69296 0.00000 -0.69296 :VZERX:v0,v0c,v0x 0.07555 0.75351 -0.67796 v5,v5c,v5x 0.07555 0.75351 -0.67796 ------- FeSe.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5725 E(BOTTOM)= -3.610 E(TOP)= -3.535 LOCAL ORBITAL :E2_0001: E( 2)= 0.2300 E(BOTTOM)= -0.020 E(TOP)= 0.480 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Se :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= 0.3000 APW+lo :E2_0002: E( 2)= -3.1250 E(BOTTOM)= -3.160 E(TOP)= -3.090 LOCAL ORBITAL :E0_0002: E( 0)= -1.0100 E(BOTTOM)= -1.550 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 551LOs: 54 RKM= 7.99 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5721481 -3.5721481 -3.5636741 -3.5636741 -3.5601207 :EIG00006: -3.5582397 -3.1217830 -3.1217237 -3.1212686 -3.1212474 :EIG00011: -3.1208624 -3.1208624 -3.1208148 -3.1208148 -3.1201529 :EIG00016: -3.1201096 -0.6606367 -0.5692418 -0.0392273 0.0777782 :EIG00021: 0.0944742 0.0944742 0.1499317 0.1591913 0.1591913 :EIG00026: 0.2831568 0.2861404 0.3278012 0.3437740 0.3437740 :EIG00031: 0.3768592 0.4275554 0.5275300 0.5275300 0.5881829 :EIG00036: 0.7356895 0.7979069 0.8920836 0.8920836 0.9149848 :EIG00041: 1.2868629 1.3448935 1.3578857 1.3701479 1.3755650 :EIG00046: 1.3789402 1.3789402 1.4300985 1.4679195 1.4679195 :EIG00051: 1.5872896 1.5872896 1.6773909 1.7095065 1.8903205 :EIG00056: 1.9667076 ******************************************************** :KPT : NUMBER OF K-POINTS: 819 ------- FeSe.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00022: 22 0.081813 0.146736 2.00000000 :BAN00023: 23 0.100163 0.157248 2.00000000 :BAN00024: 24 0.120940 0.179114 2.00000000 :BAN00025: 25 0.156192 0.239386 2.00000000 :BAN00026: 26 0.200825 0.286937 2.00000000 :BAN00027: 27 0.221943 0.299644 2.00000000 :BAN00028: 28 0.224099 0.327801 2.00000000 :BAN00029: 29 0.267584 0.357759 1.92503303 :BAN00030: 30 0.267584 0.357759 1.86155925 :BAN00031: 31 0.304996 0.453561 0.11768913 :BAN00032: 32 0.305261 0.454802 0.09570129 :BAN00033: 33 0.391705 0.527530 0.00000000 :BAN00034: 34 0.391705 0.527530 0.00000000 :BAN00035: 35 0.588183 0.851651 0.00000000 :BAN00036: 36 0.694889 0.862289 0.00000000 :BAN00037: 37 0.771270 0.970618 0.00000000 Energy to separate low and high energystates: -0.08923 :NLDA : NUMBER OF ELECTRONS = 60.000 :FLDA : F E R M I - ENERGY = 0.82834 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 60.000 :FER : F E R M I - ENERGY = 0.42240 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.045112 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3852 6.4399 6.1757 0.0345 2.1287 4.3113 0.0000 1.3605 1.2240 1.2414 2.3498 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0625 -0.6212 6.0476 -3.5352 0.0564 -0.6157 0.0065 -0.7518 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3228 0.0520 0.3923 0.1025 6.1192 0.2519 0.0281 0.1454 :VZZ001: EFG INSIDE SPHERE 1 = 0.577530 UP TO R = 2.38000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.646974 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.4031 2.187410.0434 0.0107 0.7446 1.4429 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: 1.2990 -0.5904 0.0147 -0.6847 9.9819 -3.1210 0.0002 -2.7266 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.1041 0.0792 2.1727 0.0997 0.0615 0.2120 0.0104 0.2506 :VZZ002: EFG INSIDE SPHERE 2 = -4.196285 UP TO R = 2.11000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 60.000000 :SUM : SUM OF EIGENVALUES = -103.152115268 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.0633389769 = 26.1650327999 sum_i Sigma_oo(i)*n(i)/2= 81.860390227 *n/2= 81.8793075555 :EORB -0.707934385608 ------- FeSe.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.463018979 Ry :2S 001: 2S -59.387410961 Ry :2PP001: 2P* -51.089565853 Ry :2P 001: 2P -50.172148506 Ry :3S 001: 3S -6.058400066 Ry 2.ATOM Se 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 1420.009 0.000 0.000 -1420.009 :1S 002: 1S -918.025031859 Ry :2S 002: 2S -117.290831903 Ry :2PP002: 2P* -105.138395767 Ry :2P 002: 2P -102.069018588 Ry :3S 002: 3S -14.904233734 Ry :3PP002: 3P* -10.748938062 Ry :3P 002: 3P -10.317391025 Ry ------- FeSe.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.825725 0.000000 14883.077889 14888.903614 :RTO002: 2 54.269595 0.000000 39112.289090 39166.558685 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 6.6157844 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0441799 :NTO002: TOTAL CHARGE IN SPHERE 2 = 31.6465768 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 120.00000 119.99730 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 6.6188367 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0442495 :OTO002: TOTAL CHARGE IN SPHERE 2 = 31.6463322 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 120.00000 120.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0003131 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0002202 :DIS : CHARGE DISTANCE ( 0.0003131 for atom 1 spin 1) 0.0002666 :BIG check (qbig,qrms,qtot) 0.104D-03 0.191D-03 0.267D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 8.77581 DISTAN 0.0000734 :CHARG: CLM CHARGE TOTAL 3.20591 DISTAN 0.0000769 :REDuction and DMIX in Broyd: 1.0995 0.2000 :INFO : Dynamic rescale 0.317D+01 :INFO : Number of Memory Steps 8 Skipping 85 :INFO : Reduction 0.9857 Expected 0.0647 Next 0.0410 All 0.9897 :INFO : Bounds 0.587D-01 0.200D+00 0.244D+01 0.587D-01 :DIRM : MEMORY 8/8 RESCALE 3.169 RED 0.986 PRED 0.065 NEXT 0.041 :INFO : DMIXM and Projections 0.587D-01 0.410D-01 :DIRP : |BROYD|= 0.835D-04 |PRATT|= 0.787D-04 ANGLE= 32.6 DEGREES :DIRB : |BROYD|= 0.204D-03 |PRATT|= 0.279D-03 ANGLE= 46.1 DEGREES MSEC1 MIXING SCHEME WITH 0.059 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 6.6188220 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0442504 :CTO002: TOTAL CHARGE IN SPHERE 2 = 31.6463386 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 120.00000 120.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14812.661746 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 371.042 0.000 0.000 371.042 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 0.000 371.042 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 371.042000000 partial forces ------- FeSe.scf0 -------- --------- :ITE610:610. ITERATION --------- :NATO : 2 INDEPENDEND AND 4 TOTAL ATOMS IN UNITCELL SUBSTANCE: FeSe LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.12881 7.12881 10.43450 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 530.28024 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 80 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.31313E+00 :EFG001: EFG = 0.44309 *10**21 V / m**2 V20 TOT/SRF= 0.38372 -0.05151 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.22154 0.00000 0.00000 -0.22154 0.00000 0.00000 0.00000 -0.22154 0.00000 0.00000 -0.22154 0.00000 0.00000 0.00000 0.44309 0.00000 0.00000 0.44309 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 Se VCOUL-ZERO = 0.13079E+00 :EFG002: EFG = -4.13909 *10**21 V / m**2 V20 TOT/SRF= -3.58456 0.01026 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 2.06954 0.00000 0.00000 2.06954 0.00000 0.00000 0.00000 2.06954 0.00000 0.00000 2.06954 0.00000 0.00000 0.00000 -4.13909 0.00000 0.00000 -4.13909 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 1790.811 0.000 0.000 1790.811 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.5531559E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.5531559E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4436106E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4436106E-03 :DEN : DENSITY INTEGRALS = -6223.909810 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.65999 0.65263 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.42781 -0.65999 -0.76782 v5,v5c,v5x 0.17336 0.65263 -0.47927 :VZERY:v0,v0c,v0x -0.69296 0.00000 -0.69296 v5,v5c,v5x -0.69296 0.00000 -0.69296 :VZERX:v0,v0c,v0x 0.07556 0.75351 -0.67796 v5,v5c,v5x 0.07556 0.75351 -0.67796 ------- FeSe.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5725 E(BOTTOM)= -3.610 E(TOP)= -3.535 LOCAL ORBITAL :E2_0001: E( 2)= 0.2300 E(BOTTOM)= -0.020 E(TOP)= 0.480 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Se :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= 0.3000 APW+lo :E2_0002: E( 2)= -3.1250 E(BOTTOM)= -3.160 E(TOP)= -3.090 LOCAL ORBITAL :E0_0002: E( 0)= -1.0100 E(BOTTOM)= -1.550 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 551LOs: 54 RKM= 7.99 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5721452 -3.5721452 -3.5636712 -3.5636712 -3.5601230 :EIG00006: -3.5582420 -3.1217844 -3.1217251 -3.1212701 -3.1212488 :EIG00011: -3.1208634 -3.1208634 -3.1208158 -3.1208158 -3.1201537 :EIG00016: -3.1201104 -0.6606353 -0.5692401 -0.0392272 0.0777799 :EIG00021: 0.0944749 0.0944749 0.1499339 0.1591923 0.1591923 :EIG00026: 0.2831559 0.2861397 0.3278044 0.3437742 0.3437742 :EIG00031: 0.3768624 0.4275560 0.5275309 0.5275309 0.5881833 :EIG00036: 0.7356907 0.7979069 0.8920838 0.8920838 0.9149851 :EIG00041: 1.2868631 1.3448940 1.3578863 1.3701490 1.3755648 :EIG00046: 1.3789408 1.3789408 1.4300994 1.4679203 1.4679203 :EIG00051: 1.5872902 1.5872902 1.6773892 1.7095064 1.8903198 :EIG00056: 1.9667085 ******************************************************** :KPT : NUMBER OF K-POINTS: 819 ------- FeSe.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00022: 22 0.081814 0.146737 2.00000000 :BAN00023: 23 0.100164 0.157250 2.00000000 :BAN00024: 24 0.120942 0.179115 2.00000000 :BAN00025: 25 0.156193 0.239388 2.00000000 :BAN00026: 26 0.200825 0.286936 2.00000000 :BAN00027: 27 0.221945 0.299643 2.00000000 :BAN00028: 28 0.224099 0.327804 2.00000000 :BAN00029: 29 0.267584 0.357759 1.92503715 :BAN00030: 30 0.267584 0.357759 1.86156121 :BAN00031: 31 0.304997 0.453562 0.11768947 :BAN00032: 32 0.305261 0.454803 0.09570021 :BAN00033: 33 0.391706 0.527531 0.00000000 :BAN00034: 34 0.391706 0.527531 0.00000000 :BAN00035: 35 0.588183 0.851651 0.00000000 :BAN00036: 36 0.694889 0.862290 0.00000000 :BAN00037: 37 0.771271 0.970619 0.00000000 Energy to separate low and high energystates: -0.08923 :NLDA : NUMBER OF ELECTRONS = 60.000 :FLDA : F E R M I - ENERGY = 0.82834 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 60.000 :FER : F E R M I - ENERGY = 0.42240 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.045113 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3852 6.4399 6.1757 0.0345 2.1287 4.3113 0.0000 1.3605 1.2239 1.2414 2.3498 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0625 -0.6212 6.0476 -3.5352 0.0564 -0.6157 0.0065 -0.7518 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3228 0.0520 0.3923 0.1025 6.1192 0.2519 0.0281 0.1454 :VZZ001: EFG INSIDE SPHERE 1 = 0.576034 UP TO R = 2.38000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.646971 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.4031 2.187410.0434 0.0107 0.7446 1.4429 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: 1.2990 -0.5904 0.0147 -0.6847 9.9819 -3.1210 0.0002 -2.7266 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.1041 0.0792 2.1727 0.0997 0.0615 0.2120 0.0104 0.2506 :VZZ002: EFG INSIDE SPHERE 2 = -4.196313 UP TO R = 2.11000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 60.000000 :SUM : SUM OF EIGENVALUES = -103.152097730 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.0633389769 = 26.1650327999 sum_i Sigma_oo(i)*n(i)/2= 81.860390227 *n/2= 81.8793075555 :EORB -0.707934385608 ------- FeSe.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.463016861 Ry :2S 001: 2S -59.387408891 Ry :2PP001: 2P* -51.089563745 Ry :2P 001: 2P -50.172146401 Ry :3S 001: 3S -6.058398855 Ry 2.ATOM Se 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 1419.836 0.000 0.000 -1419.836 :1S 002: 1S -918.025040576 Ry :2S 002: 2S -117.290839463 Ry :2PP002: 2P* -105.138403656 Ry :2P 002: 2P -102.069026433 Ry :3S 002: 3S -14.904234973 Ry :3PP002: 3P* -10.748939285 Ry :3P 002: 3P -10.317392124 Ry ------- FeSe.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.825735 0.000000 14883.077860 14888.903595 :RTO002: 2 54.269558 0.000000 39112.289332 39166.558891 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 6.6157901 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0441806 :NTO002: TOTAL CHARGE IN SPHERE 2 = 31.6465732 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 120.00000 119.99730 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 6.6188220 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0442504 :OTO002: TOTAL CHARGE IN SPHERE 2 = 31.6463386 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 120.00000 120.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0003087 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0002082 :DIS : CHARGE DISTANCE ( 0.0003087 for atom 1 spin 1) 0.0002584 :BIG check (qbig,qrms,qtot) 0.103D-03 0.186D-03 0.258D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 8.77580 DISTAN 0.0000692 :CHARG: CLM CHARGE TOTAL 3.20591 DISTAN 0.0000738 :REDuction and DMIX in Broyd: 1.0995 0.2000 :INFO : Dynamic rescale 0.313D+01 :INFO : Number of Memory Steps 8 Skipping 86 :INFO : Reduction 0.9508 Expected 0.0410 Next 0.0425 All 0.9580 :INFO : Bounds 0.613D-01 0.200D+00 0.235D+01 0.613D-01 :DIRM : MEMORY 8/8 RESCALE 3.134 RED 0.951 PRED 0.041 NEXT 0.042 :INFO : DMIXM and Projections 0.613D-01 0.425D-01 :DIRP : |BROYD|= 0.861D-05 |PRATT|= 0.765D-04 ANGLE= 22.8 DEGREES :DIRB : |BROYD|= 0.216D-04 |PRATT|= 0.279D-03 ANGLE= 32.0 DEGREES MSEC1 MIXING SCHEME WITH 0.061 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 6.6188208 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0442502 :CTO002: TOTAL CHARGE IN SPHERE 2 = 31.6463394 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 120.00000 120.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14812.661747 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 370.975 0.000 0.000 370.975 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 370.975 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 370.975000000 partial forces ------- FeSe.scf0 -------- --------- :ITE611:611. ITERATION --------- :NATO : 2 INDEPENDEND AND 4 TOTAL ATOMS IN UNITCELL SUBSTANCE: FeSe LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.12881 7.12881 10.43450 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 530.28024 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 80 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.31313E+00 :EFG001: EFG = 0.44322 *10**21 V / m**2 V20 TOT/SRF= 0.38384 -0.05151 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.22161 0.00000 0.00000 -0.22161 0.00000 0.00000 0.00000 -0.22161 0.00000 0.00000 -0.22161 0.00000 0.00000 0.00000 0.44322 0.00000 0.00000 0.44322 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 Se VCOUL-ZERO = 0.13079E+00 :EFG002: EFG = -4.13933 *10**21 V / m**2 V20 TOT/SRF= -3.58476 0.01026 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 2.06966 0.00000 0.00000 2.06966 0.00000 0.00000 0.00000 2.06966 0.00000 0.00000 2.06966 0.00000 0.00000 0.00000 -4.13933 0.00000 0.00000 -4.13933 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 1790.795 0.000 0.000 1790.795 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.5531523E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.5531523E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4436105E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4436105E-03 :DEN : DENSITY INTEGRALS = -6223.909845 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.65999 0.65263 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.42781 -0.65999 -0.76782 v5,v5c,v5x 0.17336 0.65263 -0.47927 :VZERY:v0,v0c,v0x -0.69296 0.00000 -0.69296 v5,v5c,v5x -0.69296 0.00000 -0.69296 :VZERX:v0,v0c,v0x 0.07556 0.75351 -0.67796 v5,v5c,v5x 0.07556 0.75351 -0.67796 ------- FeSe.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5725 E(BOTTOM)= -3.610 E(TOP)= -3.535 LOCAL ORBITAL :E2_0001: E( 2)= 0.2300 E(BOTTOM)= -0.020 E(TOP)= 0.480 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Se :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= 0.3000 APW+lo :E2_0002: E( 2)= -3.1250 E(BOTTOM)= -3.160 E(TOP)= -3.090 LOCAL ORBITAL :E0_0002: E( 0)= -1.0100 E(BOTTOM)= -1.550 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 551LOs: 54 RKM= 7.99 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5721450 -3.5721450 -3.5636710 -3.5636710 -3.5601233 :EIG00006: -3.5582424 -3.1217839 -3.1217247 -3.1212696 -3.1212484 :EIG00011: -3.1208629 -3.1208629 -3.1208154 -3.1208154 -3.1201532 :EIG00016: -3.1201100 -0.6606351 -0.5692398 -0.0392272 0.0777800 :EIG00021: 0.0944749 0.0944749 0.1499339 0.1591924 0.1591924 :EIG00026: 0.2831557 0.2861395 0.3278046 0.3437741 0.3437741 :EIG00031: 0.3768626 0.4275562 0.5275310 0.5275310 0.5881834 :EIG00036: 0.7356908 0.7979068 0.8920838 0.8920838 0.9149851 :EIG00041: 1.2868632 1.3448941 1.3578864 1.3701492 1.3755648 :EIG00046: 1.3789407 1.3789407 1.4300995 1.4679205 1.4679205 :EIG00051: 1.5872903 1.5872903 1.6773892 1.7095063 1.8903198 :EIG00056: 1.9667086 ******************************************************** :KPT : NUMBER OF K-POINTS: 819 ------- FeSe.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00022: 22 0.081814 0.146737 2.00000000 :BAN00023: 23 0.100164 0.157250 2.00000000 :BAN00024: 24 0.120942 0.179115 2.00000000 :BAN00025: 25 0.156193 0.239388 2.00000000 :BAN00026: 26 0.200825 0.286936 2.00000000 :BAN00027: 27 0.221945 0.299643 2.00000000 :BAN00028: 28 0.224099 0.327805 2.00000000 :BAN00029: 29 0.267583 0.357759 1.92503785 :BAN00030: 30 0.267583 0.357759 1.86156219 :BAN00031: 31 0.304996 0.453562 0.11768978 :BAN00032: 32 0.305261 0.454803 0.09570031 :BAN00033: 33 0.391706 0.527531 0.00000000 :BAN00034: 34 0.391706 0.527531 0.00000000 :BAN00035: 35 0.588183 0.851651 0.00000000 :BAN00036: 36 0.694889 0.862290 0.00000000 :BAN00037: 37 0.771271 0.970619 0.00000000 Energy to separate low and high energystates: -0.08923 :NLDA : NUMBER OF ELECTRONS = 60.000 :FLDA : F E R M I - ENERGY = 0.82834 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 60.000 :FER : F E R M I - ENERGY = 0.42240 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.045112 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3852 6.4399 6.1757 0.0345 2.1287 4.3113 0.0000 1.3605 1.2239 1.2414 2.3498 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0625 -0.6212 6.0476 -3.5352 0.0564 -0.6157 0.0065 -0.7518 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3228 0.0520 0.3923 0.1025 6.1192 0.2519 0.0281 0.1454 :VZZ001: EFG INSIDE SPHERE 1 = 0.575849 UP TO R = 2.38000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.646969 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.4031 2.187410.0434 0.0107 0.7445 1.4429 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: 1.2990 -0.5904 0.0147 -0.6847 9.9819 -3.1210 0.0002 -2.7266 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.1041 0.0792 2.1727 0.0997 0.0615 0.2120 0.0104 0.2506 :VZZ002: EFG INSIDE SPHERE 2 = -4.196317 UP TO R = 2.11000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 59.999993 :SUM : SUM OF EIGENVALUES = -103.152089357 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.0633389769 = 26.1650327999 sum_i Sigma_oo(i)*n(i)/2= 81.860390227 *n/2= 81.8793075555 :EORB -0.707934385608 ------- FeSe.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.463016563 Ry :2S 001: 2S -59.387408579 Ry :2PP001: 2P* -51.089563429 Ry :2P 001: 2P -50.172146086 Ry :3S 001: 3S -6.058398810 Ry 2.ATOM Se 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 1419.822 0.000 0.000 -1419.822 :1S 002: 1S -918.025039936 Ry :2S 002: 2S -117.290838980 Ry :2PP002: 2P* -105.138403154 Ry :2P 002: 2P -102.069025933 Ry :3S 002: 3S -14.904234507 Ry :3PP002: 3P* -10.748938819 Ry :3P 002: 3P -10.317391657 Ry ------- FeSe.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.825738 0.000000 14883.077856 14888.903594 :RTO002: 2 54.269553 0.000000 39112.289333 39166.558886 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 6.6157899 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0441790 :NTO002: TOTAL CHARGE IN SPHERE 2 = 31.6465717 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 120.00000 119.99729 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 6.6188208 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0442502 :OTO002: TOTAL CHARGE IN SPHERE 2 = 31.6463394 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 120.00000 120.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0003065 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0002062 :DIS : CHARGE DISTANCE ( 0.0003065 for atom 1 spin 1) 0.0002563 :BIG check (qbig,qrms,qtot) 0.102D-03 0.185D-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 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 8.77580 DISTAN 0.0000688 :CHARG: CLM CHARGE TOTAL 3.20591 DISTAN 0.0000732 :REDuction and DMIX in Broyd: 1.0995 0.2000 :INFO : Dynamic rescale 0.310D+01 :INFO : Number of Memory Steps 8 Skipping 87 :INFO : Reduction 0.9934 Expected 0.0425 Next 0.0424 All 0.9920 :INFO : Bounds 0.618D-01 0.200D+00 0.236D+01 0.618D-01 :DIRM : MEMORY 8/8 RESCALE 3.098 RED 0.993 PRED 0.042 NEXT 0.042 :INFO : DMIXM and Projections 0.618D-01 0.424D-01 :DIRP : |BROYD|= 0.238D-04 |PRATT|= 0.759D-04 ANGLE= 20.8 DEGREES :DIRB : |BROYD|= 0.589D-04 |PRATT|= 0.279D-03 ANGLE= 31.8 DEGREES MSEC1 MIXING SCHEME WITH 0.062 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 6.6188186 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0442493 :CTO002: TOTAL CHARGE IN SPHERE 2 = 31.6463414 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 120.00000 120.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14812.661749 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 370.973 0.000 0.000 370.973 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 370.973 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 370.973000000 partial forces ------- FeSe.scf0 -------- --------- :ITE612:612. ITERATION --------- :NATO : 2 INDEPENDEND AND 4 TOTAL ATOMS IN UNITCELL SUBSTANCE: FeSe LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.12881 7.12881 10.43450 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 530.28024 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 80 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.31313E+00 :EFG001: EFG = 0.44353 *10**21 V / m**2 V20 TOT/SRF= 0.38411 -0.05151 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.22177 0.00000 0.00000 -0.22177 0.00000 0.00000 0.00000 -0.22177 0.00000 0.00000 -0.22177 0.00000 0.00000 0.00000 0.44353 0.00000 0.00000 0.44353 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 Se VCOUL-ZERO = 0.13079E+00 :EFG002: EFG = -4.13994 *10**21 V / m**2 V20 TOT/SRF= -3.58529 0.01026 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 2.06997 0.00000 0.00000 2.06997 0.00000 0.00000 0.00000 2.06997 0.00000 0.00000 2.06997 0.00000 0.00000 0.00000 -4.13994 0.00000 0.00000 -4.13994 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 1790.755 0.000 0.000 1790.755 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.5531420E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.5531420E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4436102E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4436102E-03 :DEN : DENSITY INTEGRALS = -6223.909920 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.65999 0.65264 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.42781 -0.65999 -0.76782 v5,v5c,v5x 0.17336 0.65264 -0.47927 :VZERY:v0,v0c,v0x -0.69296 0.00000 -0.69296 v5,v5c,v5x -0.69296 0.00000 -0.69296 :VZERX:v0,v0c,v0x 0.07556 0.75351 -0.67796 v5,v5c,v5x 0.07556 0.75351 -0.67796 ------- FeSe.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5725 E(BOTTOM)= -3.610 E(TOP)= -3.535 LOCAL ORBITAL :E2_0001: E( 2)= 0.2300 E(BOTTOM)= -0.020 E(TOP)= 0.480 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Se :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= 0.3000 APW+lo :E2_0002: E( 2)= -3.1250 E(BOTTOM)= -3.160 E(TOP)= -3.090 LOCAL ORBITAL :E0_0002: E( 0)= -1.0100 E(BOTTOM)= -1.550 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 551LOs: 54 RKM= 7.99 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5721449 -3.5721449 -3.5636709 -3.5636709 -3.5601245 :EIG00006: -3.5582436 -3.1217827 -3.1217235 -3.1212684 -3.1212472 :EIG00011: -3.1208616 -3.1208616 -3.1208141 -3.1208141 -3.1201519 :EIG00016: -3.1201086 -0.6606346 -0.5692391 -0.0392273 0.0777799 :EIG00021: 0.0944747 0.0944747 0.1499336 0.1591926 0.1591926 :EIG00026: 0.2831549 0.2861390 0.3278046 0.3437737 0.3437737 :EIG00031: 0.3768627 0.4275567 0.5275313 0.5275313 0.5881835 :EIG00036: 0.7356909 0.7979067 0.8920837 0.8920837 0.9149851 :EIG00041: 1.2868635 1.3448945 1.3578868 1.3701497 1.3755648 :EIG00046: 1.3789404 1.3789404 1.4300997 1.4679211 1.4679211 :EIG00051: 1.5872909 1.5872909 1.6773890 1.7095062 1.8903197 :EIG00056: 1.9667087 ******************************************************** :KPT : NUMBER OF K-POINTS: 819 ------- FeSe.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00022: 22 0.081814 0.146738 2.00000000 :BAN00023: 23 0.100164 0.157250 2.00000000 :BAN00024: 24 0.120942 0.179115 2.00000000 :BAN00025: 25 0.156193 0.239388 2.00000000 :BAN00026: 26 0.200825 0.286935 2.00000000 :BAN00027: 27 0.221944 0.299643 2.00000000 :BAN00028: 28 0.224098 0.327805 2.00000000 :BAN00029: 29 0.267583 0.357759 1.92503996 :BAN00030: 30 0.267583 0.357759 1.86156620 :BAN00031: 31 0.304996 0.453562 0.11769116 :BAN00032: 32 0.305260 0.454803 0.09570099 :BAN00033: 33 0.391705 0.527531 0.00000000 :BAN00034: 34 0.391705 0.527531 0.00000000 :BAN00035: 35 0.588183 0.851651 0.00000000 :BAN00036: 36 0.694889 0.862290 0.00000000 :BAN00037: 37 0.771271 0.970619 0.00000000 Energy to separate low and high energystates: -0.08923 :NLDA : NUMBER OF ELECTRONS = 60.000 :FLDA : F E R M I - ENERGY = 0.82834 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 60.000 :FER : F E R M I - ENERGY = 0.42240 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.045120 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3852 6.4399 6.1757 0.0345 2.1287 4.3113 0.0000 1.3605 1.2239 1.2414 2.3498 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0625 -0.6212 6.0476 -3.5352 0.0564 -0.6157 0.0065 -0.7518 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3228 0.0520 0.3923 0.1025 6.1192 0.2519 0.0281 0.1454 :VZZ001: EFG INSIDE SPHERE 1 = 0.575476 UP TO R = 2.38000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.646965 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.4031 2.187410.0434 0.0107 0.7445 1.4429 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: 1.2990 -0.5904 0.0147 -0.6847 9.9819 -3.1210 0.0002 -2.7266 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.1041 0.0792 2.1727 0.0997 0.0615 0.2120 0.0104 0.2506 :VZZ002: EFG INSIDE SPHERE 2 = -4.196305 UP TO R = 2.11000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 60.000000 :SUM : SUM OF EIGENVALUES = -103.152067492 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.0633389769 = 26.1650327999 sum_i Sigma_oo(i)*n(i)/2= 81.860390227 *n/2= 81.8793075555 :EORB -0.707934385608 ------- FeSe.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.463016164 Ry :2S 001: 2S -59.387408117 Ry :2PP001: 2P* -51.089562957 Ry :2P 001: 2P -50.172145615 Ry :3S 001: 3S -6.058399100 Ry 2.ATOM Se 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 1419.786 0.000 0.000 -1419.786 :1S 002: 1S -918.025038400 Ry :2S 002: 2S -117.290837824 Ry :2PP002: 2P* -105.138401957 Ry :2P 002: 2P -102.069024742 Ry :3S 002: 3S -14.904233212 Ry :3PP002: 3P* -10.748937522 Ry :3P 002: 3P -10.317390355 Ry ------- FeSe.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.825751 0.000000 14883.077841 14888.903592 :RTO002: 2 54.269539 0.000000 39112.289338 39166.558878 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 6.6157881 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0441875 :NTO002: TOTAL CHARGE IN SPHERE 2 = 31.6465673 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 120.00000 119.99730 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 6.6188186 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0442493 :OTO002: TOTAL CHARGE IN SPHERE 2 = 31.6463414 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 120.00000 120.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0003036 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0002004 :DIS : CHARGE DISTANCE ( 0.0003036 for atom 1 spin 1) 0.0002520 :BIG check (qbig,qrms,qtot) 0.101D-03 0.182D-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 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 8.77579 DISTAN 0.0000670 :CHARG: CLM CHARGE TOTAL 3.20591 DISTAN 0.0000723 :REDuction and DMIX in Broyd: 1.0995 0.2000 :INFO : Dynamic rescale 0.307D+01 :INFO : Number of Memory Steps 8 Skipping 88 :INFO : Reduction 0.9808 Expected 0.0424 Next 0.0367 All 0.9868 :INFO : Bounds 0.626D-01 0.200D+00 0.272D+01 0.626D-01 :DIRM : MEMORY 8/8 RESCALE 3.067 RED 0.981 PRED 0.042 NEXT 0.037 :INFO : DMIXM and Projections 0.626D-01 0.367D-01 :DIRP : |BROYD|= 0.842D-04 |PRATT|= 0.741D-04 ANGLE= 22.9 DEGREES :DIRB : |BROYD|= 0.233D-03 |PRATT|= 0.279D-03 ANGLE= 32.8 DEGREES MSEC1 MIXING SCHEME WITH 0.063 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 6.6188115 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0442484 :CTO002: TOTAL CHARGE IN SPHERE 2 = 31.6463459 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 120.00000 120.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14812.661749 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 370.969 0.000 0.000 370.969 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 0.000 370.969 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 370.969000000 partial forces ------- FeSe.scf0 -------- --------- :ITE613:613. ITERATION --------- :NATO : 2 INDEPENDEND AND 4 TOTAL ATOMS IN UNITCELL SUBSTANCE: FeSe LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.12881 7.12881 10.43450 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 530.28024 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 80 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.31313E+00 :EFG001: EFG = 0.44540 *10**21 V / m**2 V20 TOT/SRF= 0.38573 -0.05152 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.22270 0.00000 0.00000 -0.22270 0.00000 0.00000 0.00000 -0.22270 0.00000 0.00000 -0.22270 0.00000 0.00000 0.00000 0.44540 0.00000 0.00000 0.44540 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 Se VCOUL-ZERO = 0.13079E+00 :EFG002: EFG = -4.14193 *10**21 V / m**2 V20 TOT/SRF= -3.58702 0.01026 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 2.07097 0.00000 0.00000 2.07097 0.00000 0.00000 0.00000 2.07097 0.00000 0.00000 2.07097 0.00000 0.00000 0.00000 -4.14193 0.00000 0.00000 -4.14193 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 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 0.5530845E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.5530845E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4436149E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4436149E-03 :DEN : DENSITY INTEGRALS = -6223.910287 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.65999 0.65264 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.42781 -0.65999 -0.76782 v5,v5c,v5x 0.17337 0.65264 -0.47928 :VZERY:v0,v0c,v0x -0.69296 0.00000 -0.69296 v5,v5c,v5x -0.69296 0.00000 -0.69296 :VZERX:v0,v0c,v0x 0.07556 0.75351 -0.67795 v5,v5c,v5x 0.07556 0.75351 -0.67795 ------- FeSe.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5725 E(BOTTOM)= -3.610 E(TOP)= -3.535 LOCAL ORBITAL :E2_0001: E( 2)= 0.2300 E(BOTTOM)= -0.020 E(TOP)= 0.480 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Se :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= 0.3000 APW+lo :E2_0002: E( 2)= -3.1250 E(BOTTOM)= -3.160 E(TOP)= -3.090 LOCAL ORBITAL :E0_0002: E( 0)= -1.0100 E(BOTTOM)= -1.550 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 551LOs: 54 RKM= 7.99 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5721417 -3.5721417 -3.5636676 -3.5636676 -3.5601284 :EIG00006: -3.5582474 -3.1217788 -3.1217195 -3.1212645 -3.1212433 :EIG00011: -3.1208574 -3.1208574 -3.1208099 -3.1208099 -3.1201476 :EIG00016: -3.1201043 -0.6606331 -0.5692372 -0.0392275 0.0777813 :EIG00021: 0.0944746 0.0944746 0.1499353 0.1591934 0.1591934 :EIG00026: 0.2831528 0.2861377 0.3278079 0.3437731 0.3437731 :EIG00031: 0.3768662 0.4275585 0.5275324 0.5275324 0.5881841 :EIG00036: 0.7356923 0.7979064 0.8920837 0.8920837 0.9149849 :EIG00041: 1.2868644 1.3448961 1.3578880 1.3701515 1.3755651 :EIG00046: 1.3789400 1.3789400 1.4301002 1.4679228 1.4679228 :EIG00051: 1.5872926 1.5872926 1.6773893 1.7095057 1.8903201 :EIG00056: 1.9667098 ******************************************************** :KPT : NUMBER OF K-POINTS: 819 ------- FeSe.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00022: 22 0.081814 0.146739 2.00000000 :BAN00023: 23 0.100164 0.157252 2.00000000 :BAN00024: 24 0.120942 0.179115 2.00000000 :BAN00025: 25 0.156194 0.239389 2.00000000 :BAN00026: 26 0.200824 0.286933 2.00000000 :BAN00027: 27 0.221945 0.299642 2.00000000 :BAN00028: 28 0.224097 0.327808 2.00000000 :BAN00029: 29 0.267581 0.357758 1.92504805 :BAN00030: 30 0.267581 0.357758 1.86157553 :BAN00031: 31 0.304995 0.453563 0.11769427 :BAN00032: 32 0.305259 0.454805 0.09570150 :BAN00033: 33 0.391706 0.527532 0.00000000 :BAN00034: 34 0.391706 0.527532 0.00000000 :BAN00035: 35 0.588184 0.851651 0.00000000 :BAN00036: 36 0.694889 0.862291 0.00000000 :BAN00037: 37 0.771273 0.970620 0.00000000 Energy to separate low and high energystates: -0.08923 :NLDA : NUMBER OF ELECTRONS = 60.000 :FLDA : F E R M I - ENERGY = 0.82835 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 60.000 :FER : F E R M I - ENERGY = 0.42240 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.045129 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3852 6.4399 6.1757 0.0345 2.1287 4.3113 0.0000 1.3605 1.2239 1.2414 2.3498 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0625 -0.6212 6.0476 -3.5352 0.0564 -0.6157 0.0065 -0.7518 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3228 0.0520 0.3923 0.1025 6.1192 0.2519 0.0281 0.1454 :VZZ001: EFG INSIDE SPHERE 1 = 0.573367 UP TO R = 2.38000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.646955 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.4031 2.187410.0434 0.0107 0.7445 1.4429 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: 1.2990 -0.5904 0.0147 -0.6847 9.9819 -3.1210 0.0002 -2.7266 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.1041 0.0792 2.1727 0.0997 0.0615 0.2120 0.0104 0.2506 :VZZ002: EFG INSIDE SPHERE 2 = -4.196286 UP TO R = 2.11000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 60.000000 :SUM : SUM OF EIGENVALUES = -103.151958112 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.0633389769 = 26.1650327999 sum_i Sigma_oo(i)*n(i)/2= 81.860390227 *n/2= 81.8793075555 :EORB -0.707934385608 ------- FeSe.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.463014181 Ry :2S 001: 2S -59.387405010 Ry :2PP001: 2P* -51.089559938 Ry :2P 001: 2P -50.172142589 Ry :3S 001: 3S -6.058397963 Ry 2.ATOM Se 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 1419.643 0.000 0.000 -1419.643 :1S 002: 1S -918.025030446 Ry :2S 002: 2S -117.290832064 Ry :2PP002: 2P* -105.138395880 Ry :2P 002: 2P -102.069018709 Ry :3S 002: 3S -14.904229032 Ry :3PP002: 3P* -10.748933332 Ry :3P 002: 3P -10.317386181 Ry ------- FeSe.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.825783 0.000000 14883.077823 14888.903606 :RTO002: 2 54.269505 0.000000 39112.289273 39166.558779 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 6.6157898 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0441963 :NTO002: TOTAL CHARGE IN SPHERE 2 = 31.6465577 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 120.00000 119.99730 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 6.6188115 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0442484 :OTO002: TOTAL CHARGE IN SPHERE 2 = 31.6463459 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 120.00000 120.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0002875 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0001880 :DIS : CHARGE DISTANCE ( 0.0002875 for atom 1 spin 1) 0.0002378 :BIG check (qbig,qrms,qtot) 0.958D-04 0.172D-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 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 8.77577 DISTAN 0.0000618 :CHARG: CLM CHARGE TOTAL 3.20591 DISTAN 0.0000675 :REDuction and DMIX in Broyd: 1.0995 0.2000 :INFO : Dynamic rescale 0.304D+01 :INFO : Number of Memory Steps 8 Skipping 89 :INFO : Reduction 0.9278 Expected 0.0367 Next 0.0377 All 0.9328 :INFO : Bounds 0.672D-01 0.200D+00 0.265D+01 0.672D-01 :DIRM : MEMORY 8/8 RESCALE 3.038 RED 0.928 PRED 0.037 NEXT 0.038 :INFO : DMIXM and Projections 0.672D-01 0.377D-01 :DIRP : |BROYD|= 0.137D-04 |PRATT|= 0.726D-04 ANGLE= 20.3 DEGREES :DIRB : |BROYD|= 0.411D-04 |PRATT|= 0.278D-03 ANGLE= 29.4 DEGREES MSEC1 MIXING SCHEME WITH 0.067 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 6.6188093 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0442487 :CTO002: TOTAL CHARGE IN SPHERE 2 = 31.6463466 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 120.00000 120.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14812.661751 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 370.949 0.000 0.000 370.949 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 370.949 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 370.949000000 partial forces ------- FeSe.scf0 -------- --------- :ITE614:614. ITERATION --------- :NATO : 2 INDEPENDEND AND 4 TOTAL ATOMS IN UNITCELL SUBSTANCE: FeSe LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.12881 7.12881 10.43450 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 530.28024 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 80 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.31313E+00 :EFG001: EFG = 0.44575 *10**21 V / m**2 V20 TOT/SRF= 0.38603 -0.05152 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.22287 0.00000 0.00000 -0.22287 0.00000 0.00000 0.00000 -0.22287 0.00000 0.00000 -0.22287 0.00000 0.00000 0.00000 0.44575 0.00000 0.00000 0.44575 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 Se VCOUL-ZERO = 0.13079E+00 :EFG002: EFG = -4.14226 *10**21 V / m**2 V20 TOT/SRF= -3.58730 0.01026 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 2.07113 0.00000 0.00000 2.07113 0.00000 0.00000 0.00000 2.07113 0.00000 0.00000 2.07113 0.00000 0.00000 0.00000 -4.14226 0.00000 0.00000 -4.14226 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 1790.578 0.000 0.000 1790.578 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.5530723E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.5530723E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4436166E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4436166E-03 :DEN : DENSITY INTEGRALS = -6223.910382 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.65999 0.65264 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.42781 -0.65999 -0.76782 v5,v5c,v5x 0.17337 0.65264 -0.47928 :VZERY:v0,v0c,v0x -0.69296 0.00000 -0.69296 v5,v5c,v5x -0.69296 0.00000 -0.69296 :VZERX:v0,v0c,v0x 0.07556 0.75351 -0.67795 v5,v5c,v5x 0.07556 0.75351 -0.67795 ------- FeSe.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5725 E(BOTTOM)= -3.610 E(TOP)= -3.535 LOCAL ORBITAL :E2_0001: E( 2)= 0.2300 E(BOTTOM)= -0.020 E(TOP)= 0.480 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Se :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= 0.3000 APW+lo :E2_0002: E( 2)= -3.1250 E(BOTTOM)= -3.160 E(TOP)= -3.090 LOCAL ORBITAL :E0_0002: E( 0)= -1.0100 E(BOTTOM)= -1.550 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 551LOs: 54 RKM= 7.99 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5721404 -3.5721404 -3.5636664 -3.5636664 -3.5601284 :EIG00006: -3.5582475 -3.1217782 -3.1217189 -3.1212639 -3.1212427 :EIG00011: -3.1208568 -3.1208568 -3.1208092 -3.1208092 -3.1201469 :EIG00016: -3.1201037 -0.6606329 -0.5692369 -0.0392274 0.0777818 :EIG00021: 0.0944749 0.0944749 0.1499361 0.1591937 0.1591937 :EIG00026: 0.2831529 0.2861379 0.3278091 0.3437735 0.3437735 :EIG00031: 0.3768674 0.4275589 0.5275329 0.5275329 0.5881842 :EIG00036: 0.7356928 0.7979064 0.8920838 0.8920838 0.9149849 :EIG00041: 1.2868647 1.3448964 1.3578882 1.3701518 1.3755652 :EIG00046: 1.3789400 1.3789400 1.4301002 1.4679232 1.4679232 :EIG00051: 1.5872930 1.5872930 1.6773895 1.7095057 1.8903202 :EIG00056: 1.9667102 ******************************************************** :KPT : NUMBER OF K-POINTS: 819 ------- FeSe.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00022: 22 0.081814 0.146740 2.00000000 :BAN00023: 23 0.100164 0.157253 2.00000000 :BAN00024: 24 0.120942 0.179115 2.00000000 :BAN00025: 25 0.156195 0.239389 2.00000000 :BAN00026: 26 0.200824 0.286933 2.00000000 :BAN00027: 27 0.221945 0.299642 2.00000000 :BAN00028: 28 0.224097 0.327809 2.00000000 :BAN00029: 29 0.267582 0.357758 1.92504880 :BAN00030: 30 0.267582 0.357758 1.86157524 :BAN00031: 31 0.304995 0.453564 0.11769375 :BAN00032: 32 0.305260 0.454805 0.09570090 :BAN00033: 33 0.391707 0.527533 0.00000000 :BAN00034: 34 0.391707 0.527533 0.00000000 :BAN00035: 35 0.588184 0.851652 0.00000000 :BAN00036: 36 0.694890 0.862291 0.00000000 :BAN00037: 37 0.771273 0.970620 0.00000000 Energy to separate low and high energystates: -0.08923 :NLDA : NUMBER OF ELECTRONS = 60.000 :FLDA : F E R M I - ENERGY = 0.82835 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 60.000 :FER : F E R M I - ENERGY = 0.42240 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.045128 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3852 6.4399 6.1757 0.0345 2.1287 4.3113 0.0000 1.3605 1.2239 1.2414 2.3498 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0625 -0.6212 6.0476 -3.5352 0.0564 -0.6157 0.0065 -0.7518 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3228 0.0520 0.3923 0.1025 6.1192 0.2519 0.0281 0.1454 :VZZ001: EFG INSIDE SPHERE 1 = 0.572989 UP TO R = 2.38000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.646955 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.4031 2.187410.0434 0.0107 0.7445 1.4429 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: 1.2990 -0.5904 0.0147 -0.6847 9.9819 -3.1210 0.0002 -2.7266 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.1041 0.0792 2.1727 0.0997 0.0615 0.2120 0.0104 0.2506 :VZZ002: EFG INSIDE SPHERE 2 = -4.196307 UP TO R = 2.11000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 60.000000 :SUM : SUM OF EIGENVALUES = -103.151925649 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.0633389769 = 26.1650327999 sum_i Sigma_oo(i)*n(i)/2= 81.860390227 *n/2= 81.8793075555 :EORB -0.707934385608 ------- FeSe.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.463012690 Ry :2S 001: 2S -59.387403409 Ry :2PP001: 2P* -51.089558337 Ry :2P 001: 2P -50.172140988 Ry :3S 001: 3S -6.058397071 Ry 2.ATOM Se 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 1419.627 0.000 0.000 -1419.627 :1S 002: 1S -918.025029448 Ry :2S 002: 2S -117.290831311 Ry :2PP002: 2P* -105.138395094 Ry :2P 002: 2P -102.069017928 Ry :3S 002: 3S -14.904228380 Ry :3PP002: 3P* -10.748932679 Ry :3P 002: 3P -10.317385529 Ry ------- FeSe.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.825789 0.000000 14883.077813 14888.903602 :RTO002: 2 54.269501 0.000000 39112.289270 39166.558771 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 6.6157928 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0441952 :NTO002: TOTAL CHARGE IN SPHERE 2 = 31.6465573 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 120.00000 119.99730 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 6.6188093 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0442487 :OTO002: TOTAL CHARGE IN SPHERE 2 = 31.6463466 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 120.00000 120.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0002824 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0001870 :DIS : CHARGE DISTANCE ( 0.0002824 for atom 1 spin 1) 0.0002347 :BIG check (qbig,qrms,qtot) 0.941D-04 0.169D-03 0.235D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 8.77577 DISTAN 0.0000610 :CHARG: CLM CHARGE TOTAL 3.20591 DISTAN 0.0000664 :REDuction and DMIX in Broyd: 1.0995 0.2000 :INFO : Dynamic rescale 0.328D+01 :INFO : Number of Memory Steps 8 Skipping 90 :INFO : Reduction 0.9852 Expected 0.0377 Next 0.0922 All 0.9838 :INFO : Bounds 0.683D-01 0.200D+00 0.108D+01 0.683D-01 :DIRM : MEMORY 8/8 RESCALE 3.283 RED 0.985 PRED 0.038 NEXT 0.092 :INFO : DMIXM and Projections 0.683D-01 0.922D-01 :DIRP : |BROYD|= 0.107D-02 |PRATT|= 0.787D-04 ANGLE= 19.2 DEGREES :DIRB : |BROYD|= 0.277D-02 |PRATT|= 0.280D-03 ANGLE= 29.2 DEGREES MSEC1 MIXING SCHEME WITH 0.068 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 6.6186542 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0442501 :CTO002: TOTAL CHARGE IN SPHERE 2 = 31.6464227 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 120.00000 120.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14812.661751 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 370.951 0.000 0.000 370.951 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 0.000 370.951 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 370.951000000 partial forces ------- FeSe.scf0 -------- --------- :ITE615:615. ITERATION --------- :NATO : 2 INDEPENDEND AND 4 TOTAL ATOMS IN UNITCELL SUBSTANCE: FeSe LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.12881 7.12881 10.43450 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 530.28024 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 80 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.31308E+00 :EFG001: EFG = 0.46539 *10**21 V / m**2 V20 TOT/SRF= 0.40304 -0.05163 V22 TOT/SRF= 0.00000 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 = 0.13082E+00 :EFG002: EFG = -4.16893 *10**21 V / m**2 V20 TOT/SRF= -3.61040 0.01028 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 2.08446 0.00000 0.00000 2.08446 0.00000 0.00000 0.00000 2.08446 0.00000 0.00000 2.08446 0.00000 0.00000 0.00000 -4.16893 0.00000 0.00000 -4.16893 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 1789.374 0.000 0.000 1789.374 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.5524302E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.5524302E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4436748E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4436748E-03 :DEN : DENSITY INTEGRALS = -6223.915776 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.66004 0.65271 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.42784 -0.66004 -0.76780 v5,v5c,v5x 0.17342 0.65271 -0.47928 :VZERY:v0,v0c,v0x -0.69296 0.00000 -0.69296 v5,v5c,v5x -0.69296 0.00000 -0.69296 :VZERX:v0,v0c,v0x 0.07556 0.75351 -0.67794 v5,v5c,v5x 0.07556 0.75351 -0.67794 ------- FeSe.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5725 E(BOTTOM)= -3.610 E(TOP)= -3.535 LOCAL ORBITAL :E2_0001: E( 2)= 0.2300 E(BOTTOM)= -0.020 E(TOP)= 0.480 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Se :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= 0.3000 APW+lo :E2_0002: E( 2)= -3.1250 E(BOTTOM)= -3.160 E(TOP)= -3.090 LOCAL ORBITAL :E0_0002: E( 0)= -1.0100 E(BOTTOM)= -1.550 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 551LOs: 54 RKM= 7.99 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5720868 -3.5720868 -3.5636120 -3.5636120 -3.5601501 :EIG00006: -3.5582691 -3.1217288 -3.1216695 -3.1212150 -3.1211938 :EIG00011: -3.1208036 -3.1208036 -3.1207560 -3.1207560 -3.1200920 :EIG00016: -3.1200488 -0.6606131 -0.5692106 -0.0392256 0.0778020 :EIG00021: 0.0944817 0.0944817 0.1499621 0.1592079 0.1592079 :EIG00026: 0.2831443 0.2861379 0.3278584 0.3437795 0.3437795 :EIG00031: 0.3769198 0.4275874 0.5275580 0.5275580 0.5881906 :EIG00036: 0.7357127 0.7979078 0.8920848 0.8920848 0.9149859 :EIG00041: 1.2868834 1.3449191 1.3579047 1.3701764 1.3755697 :EIG00046: 1.3789324 1.3789324 1.4301061 1.4679480 1.4679480 :EIG00051: 1.5873195 1.5873195 1.6773922 1.7095024 1.8903242 :EIG00056: 1.9667283 ******************************************************** :KPT : NUMBER OF K-POINTS: 819 ------- FeSe.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00022: 22 0.081823 0.146763 2.00000000 :BAN00023: 23 0.100174 0.157278 2.00000000 :BAN00024: 24 0.120955 0.179127 2.00000000 :BAN00025: 25 0.156209 0.239411 2.00000000 :BAN00026: 26 0.200828 0.286923 2.00000000 :BAN00027: 27 0.221957 0.299648 2.00000000 :BAN00028: 28 0.224089 0.327858 2.00000000 :BAN00029: 29 0.267581 0.357763 1.92509078 :BAN00030: 30 0.267581 0.357763 1.86158754 :BAN00031: 31 0.305000 0.453589 0.11766014 :BAN00032: 32 0.305264 0.454830 0.09566154 :BAN00033: 33 0.391729 0.527558 0.00000000 :BAN00034: 34 0.391729 0.527558 0.00000000 :BAN00035: 35 0.588191 0.851654 0.00000000 :BAN00036: 36 0.694902 0.862307 0.00000000 :BAN00037: 37 0.771296 0.970633 0.00000000 Energy to separate low and high energystates: -0.08923 :NLDA : NUMBER OF ELECTRONS = 60.000 :FLDA : F E R M I - ENERGY = 0.82836 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 60.000 :FER : F E R M I - ENERGY = 0.42243 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.045178 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3853 6.4400 6.1757 0.0345 2.1287 4.3113 0.0000 1.3607 1.2237 1.2412 2.3500 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0625 -0.6212 6.0476 -3.5352 0.0564 -0.6156 0.0065 -0.7518 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3228 0.0520 0.3924 0.1025 6.1192 0.2519 0.0281 0.1454 :VZZ001: EFG INSIDE SPHERE 1 = 0.550264 UP TO R = 2.38000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.646849 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.4031 2.187310.0434 0.0107 0.7445 1.4428 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: 1.2989 -0.5904 0.0148 -0.6847 9.9819 -3.1209 0.0002 -2.7266 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.1042 0.0792 2.1726 0.0997 0.0615 0.2120 0.0104 0.2506 :VZZ002: EFG INSIDE SPHERE 2 = -4.196473 UP TO R = 2.11000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 60.000000 :SUM : SUM OF EIGENVALUES = -103.150144433 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.0633389769 = 26.1650327999 sum_i Sigma_oo(i)*n(i)/2= 81.860390227 *n/2= 81.8793075555 :EORB -0.707934385608 ------- FeSe.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.462938961 Ry :2S 001: 2S -59.387325901 Ry :2PP001: 2P* -51.089480392 Ry :2P 001: 2P -50.172063097 Ry :3S 001: 3S -6.058364374 Ry 2.ATOM Se 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 1418.377 0.000 0.000 -1418.377 :1S 002: 1S -918.024965002 Ry :2S 002: 2S -117.290781336 Ry :2PP002: 2P* -105.138343487 Ry :2P 002: 2P -102.068966553 Ry :3S 002: 3S -14.904175381 Ry :3PP002: 3P* -10.748879661 Ry :3P 002: 3P -10.317332379 Ry ------- FeSe.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.826217 0.000000 14883.077064 14888.903282 :RTO002: 2 54.269016 0.000000 39112.289439 39166.558455 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 6.6159037 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0442452 :NTO002: TOTAL CHARGE IN SPHERE 2 = 31.6464518 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 120.00000 119.99730 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 6.6186542 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0442501 :OTO002: TOTAL CHARGE IN SPHERE 2 = 31.6464227 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 120.00000 120.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0000123 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000252 :DIS : CHARGE DISTANCE ( 0.0000252 for atom 2 spin 1) 0.0000187 :BIG check (qbig,qrms,qtot) 0.840D-05 0.140D-04 0.187D-04 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 8.77563 DISTAN 0.0000094 :CHARG: CLM CHARGE TOTAL 3.20590 DISTAN 0.0000051 :REDuction and DMIX in Broyd: 1.1000 0.2000 :INFO : Dynamic rescale 0.314D+01 :INFO : Number of Memory Steps 8 Skipping 91 :INFO : Reduction 0.1213 Expected 0.0922 Next 0.9882 All 0.0842 :INFO : Bounds 0.137D+00 0.200D+00 0.101D+00 0.101D+00 :DIRM : MEMORY 8/8 RESCALE 3.135 RED 0.121 PRED 0.092 NEXT 0.988 :INFO : DMIXM and Projections 0.101D+00 0.988D+00 :DIRP : |BROYD|= 0.240D-04 |PRATT|= 0.171D-04 ANGLE= 19.1 DEGREES :DIRB : |BROYD|= 0.427D-04 |PRATT|= 0.348D-04 ANGLE= 22.3 DEGREES MSEC1 MIXING SCHEME WITH 0.101 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 6.6186515 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0442490 :CTO002: TOTAL CHARGE IN SPHERE 2 = 31.6464253 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 120.00000 120.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14812.661769 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 370.997 0.000 0.000 370.997 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 370.997 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 370.997000000 partial forces ------- FeSe.scf0 -------- --------- :ITE616:616. ITERATION --------- :NATO : 2 INDEPENDEND AND 4 TOTAL ATOMS IN UNITCELL SUBSTANCE: FeSe LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.12881 7.12881 10.43450 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 530.28024 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 80 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.31308E+00 :EFG001: EFG = 0.46562 *10**21 V / m**2 V20 TOT/SRF= 0.40324 -0.05163 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.23281 0.00000 0.00000 -0.23281 0.00000 0.00000 0.00000 -0.23281 0.00000 0.00000 -0.23281 0.00000 0.00000 0.00000 0.46562 0.00000 0.00000 0.46562 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 Se VCOUL-ZERO = 0.13082E+00 :EFG002: EFG = -4.16823 *10**21 V / m**2 V20 TOT/SRF= -3.60979 0.01028 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 2.08412 0.00000 0.00000 2.08412 0.00000 0.00000 0.00000 2.08412 0.00000 0.00000 2.08412 0.00000 0.00000 0.00000 -4.16823 0.00000 0.00000 -4.16823 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 1789.437 0.000 0.000 1789.437 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.5524001E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.5524001E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4436798E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4436798E-03 :DEN : DENSITY INTEGRALS = -6223.915754 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.66004 0.65271 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.42785 -0.66004 -0.76781 v5,v5c,v5x 0.17342 0.65271 -0.47928 :VZERY:v0,v0c,v0x -0.69296 0.00000 -0.69296 v5,v5c,v5x -0.69296 0.00000 -0.69296 :VZERX:v0,v0c,v0x 0.07556 0.75350 -0.67794 v5,v5c,v5x 0.07556 0.75350 -0.67794 ------- FeSe.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5725 E(BOTTOM)= -3.610 E(TOP)= -3.535 LOCAL ORBITAL :E2_0001: E( 2)= 0.2300 E(BOTTOM)= -0.020 E(TOP)= 0.480 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Se :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= 0.3000 APW+lo :E2_0002: E( 2)= -3.1250 E(BOTTOM)= -3.160 E(TOP)= -3.090 LOCAL ORBITAL :E0_0002: E( 0)= -1.0100 E(BOTTOM)= -1.550 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 551LOs: 54 RKM= 7.99 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5720885 -3.5720885 -3.5636137 -3.5636137 -3.5601517 :EIG00006: -3.5582707 -3.1217271 -3.1216678 -3.1212133 -3.1211920 :EIG00011: -3.1208019 -3.1208019 -3.1207544 -3.1207544 -3.1200904 :EIG00016: -3.1200472 -0.6606126 -0.5692100 -0.0392256 0.0778012 :EIG00021: 0.0944810 0.0944810 0.1499605 0.1592078 0.1592078 :EIG00026: 0.2831430 0.2861369 0.3278568 0.3437783 0.3437783 :EIG00031: 0.3769181 0.4275879 0.5275578 0.5275578 0.5881907 :EIG00036: 0.7357123 0.7979073 0.8920846 0.8920846 0.9149855 :EIG00041: 1.2868836 1.3449191 1.3579049 1.3701763 1.3755696 :EIG00046: 1.3789317 1.3789317 1.4301060 1.4679482 1.4679482 :EIG00051: 1.5873198 1.5873198 1.6773933 1.7095023 1.8903251 :EIG00056: 1.9667278 ******************************************************** :KPT : NUMBER OF K-POINTS: 819 ------- FeSe.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00022: 22 0.081822 0.146763 2.00000000 :BAN00023: 23 0.100174 0.157276 2.00000000 :BAN00024: 24 0.120955 0.179126 2.00000000 :BAN00025: 25 0.156209 0.239409 2.00000000 :BAN00026: 26 0.200827 0.286922 2.00000000 :BAN00027: 27 0.221956 0.299647 2.00000000 :BAN00028: 28 0.224088 0.327857 2.00000000 :BAN00029: 29 0.267580 0.357762 1.92509010 :BAN00030: 30 0.267580 0.357762 1.86158945 :BAN00031: 31 0.304998 0.453588 0.11765953 :BAN00032: 32 0.305263 0.454829 0.09566092 :BAN00033: 33 0.391727 0.527558 0.00000000 :BAN00034: 34 0.391727 0.527558 0.00000000 :BAN00035: 35 0.588191 0.851654 0.00000000 :BAN00036: 36 0.694902 0.862307 0.00000000 :BAN00037: 37 0.771296 0.970633 0.00000000 Energy to separate low and high energystates: -0.08923 :NLDA : NUMBER OF ELECTRONS = 60.000 :FLDA : F E R M I - ENERGY = 0.82836 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 60.000 :FER : F E R M I - ENERGY = 0.42225 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.045972 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3852 6.4398 6.1767 0.0345 2.1286 4.3111 0.0000 1.3626 1.2232 1.2404 2.3505 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0625 -0.6212 6.0476 -3.5352 0.0564 -0.6156 0.0065 -0.7518 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3228 0.0524 0.3922 0.1026 6.1202 0.2520 0.0281 0.1453 :VZZ001: EFG INSIDE SPHERE 1 = 0.441138 UP TO R = 2.38000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.646736 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.4031 2.187310.0433 0.0107 0.7444 1.4428 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: 1.2989 -0.5904 0.0148 -0.6847 9.9819 -3.1209 0.0002 -2.7266 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.1042 0.0793 2.1725 0.0997 0.0615 0.2120 0.0104 0.2506 :VZZ002: EFG INSIDE SPHERE 2 = -4.171436 UP TO R = 2.11000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 60.000000 :SUM : SUM OF EIGENVALUES = -103.149659750 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.0540723158 = 26.1643933903 sum_i Sigma_oo(i)*n(i)/2= 81.85641061 *n/2= 81.8733991348 :EORB -0.708428037872 ------- FeSe.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.462942494 Ry :2S 001: 2S -59.387328533 Ry :2PP001: 2P* -51.089483156 Ry :2P 001: 2P -50.172065850 Ry :3S 001: 3S -6.058366053 Ry 2.ATOM Se 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 1418.419 0.000 0.000 -1418.419 :1S 002: 1S -918.024964670 Ry :2S 002: 2S -117.290780358 Ry :2PP002: 2P* -105.138342615 Ry :2P 002: 2P -102.068965666 Ry :3S 002: 3S -14.904173674 Ry :3PP002: 3P* -10.748877966 Ry :3P 002: 3P -10.317330679 Ry ------- FeSe.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.826013 0.000000 14883.077068 14888.903081 :RTO002: 2 54.269202 0.000000 39112.289427 39166.558629 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 6.6145417 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0450394 :NTO002: TOTAL CHARGE IN SPHERE 2 = 31.6463386 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 120.00000 119.99730 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 6.6186515 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0442490 :OTO002: TOTAL CHARGE IN SPHERE 2 = 31.6464253 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 120.00000 120.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0010766 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000941 :DIS : CHARGE DISTANCE ( 0.0010766 for atom 1 spin 1) 0.0005854 :BIG check (qbig,qrms,qtot) 0.359D-03 0.540D-03 0.585D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 8.77564 DISTAN 0.0000748 :CHARG: CLM CHARGE TOTAL 3.20590 DISTAN 0.0002096 :REDuction and DMIX in Broyd: 1.0988 0.2000 :INFO : Dynamic rescale 0.325D+01 :INFO : Number of Memory Steps 8 Skipping 92 :INFO : Reduction 29.8807 Expected 0.9882 Next 0.0278 All 36.0211 :INFO : Bounds 0.506D-01 0.200D+00 0.360D+01 0.506D-01 :DIRM : MEMORY 8/8 RESCALE 3.253 RED 29.881 PRED 0.988 NEXT 0.028 :INFO : DMIXM and Projections 0.506D-01 0.278D-01 :DIRP : |BROYD|= 0.186D-04 |PRATT|= 0.709D-04 ANGLE= 107.0 DEGREES :DIRB : |BROYD|= 0.312D-04 |PRATT|= 0.633D-03 ANGLE= 106.4 DEGREES MSEC1 MIXING SCHEME WITH 0.051 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 6.6186526 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0442497 :CTO002: TOTAL CHARGE IN SPHERE 2 = 31.6464240 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 120.00000 120.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14812.661777 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 371.018 0.000 0.000 371.018 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 0.000 371.018 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 371.018000000 partial forces ------- FeSe.scf0 -------- --------- :ITE617:617. ITERATION --------- :NATO : 2 INDEPENDEND AND 4 TOTAL ATOMS IN UNITCELL SUBSTANCE: FeSe LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.12881 7.12881 10.43450 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 530.28024 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 80 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.31308E+00 :EFG001: EFG = 0.46542 *10**21 V / m**2 V20 TOT/SRF= 0.40307 -0.05163 V22 TOT/SRF= 0.00000 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 = 0.13082E+00 :EFG002: EFG = -4.16875 *10**21 V / m**2 V20 TOT/SRF= -3.61025 0.01028 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 2.08438 0.00000 0.00000 2.08438 0.00000 0.00000 0.00000 2.08438 0.00000 0.00000 2.08438 0.00000 0.00000 0.00000 -4.16875 0.00000 0.00000 -4.16875 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 1789.402 0.000 0.000 1789.402 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.5524276E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.5524276E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4436757E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4436757E-03 :DEN : DENSITY INTEGRALS = -6223.915723 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.66004 0.65271 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.42784 -0.66004 -0.76780 v5,v5c,v5x 0.17342 0.65271 -0.47928 :VZERY:v0,v0c,v0x -0.69296 0.00000 -0.69296 v5,v5c,v5x -0.69296 0.00000 -0.69296 :VZERX:v0,v0c,v0x 0.07556 0.75351 -0.67794 v5,v5c,v5x 0.07556 0.75351 -0.67794 ------- FeSe.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5725 E(BOTTOM)= -3.610 E(TOP)= -3.535 LOCAL ORBITAL :E2_0001: E( 2)= 0.2300 E(BOTTOM)= -0.020 E(TOP)= 0.480 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Se :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= 0.3000 APW+lo :E2_0002: E( 2)= -3.1250 E(BOTTOM)= -3.160 E(TOP)= -3.090 LOCAL ORBITAL :E0_0002: E( 0)= -1.0100 E(BOTTOM)= -1.550 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 551LOs: 54 RKM= 7.99 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5720880 -3.5720880 -3.5636132 -3.5636132 -3.5601512 :EIG00006: -3.5582702 -3.1217282 -3.1216689 -3.1212144 -3.1211932 :EIG00011: -3.1208030 -3.1208030 -3.1207555 -3.1207555 -3.1200915 :EIG00016: -3.1200482 -0.6606129 -0.5692104 -0.0392256 0.0778016 :EIG00021: 0.0944812 0.0944812 0.1499612 0.1592078 0.1592078 :EIG00026: 0.2831435 0.2861372 0.3278573 0.3437788 0.3437788 :EIG00031: 0.3769187 0.4275875 0.5275577 0.5275577 0.5881906 :EIG00036: 0.7357123 0.7979074 0.8920848 0.8920848 0.9149857 :EIG00041: 1.2868834 1.3449189 1.3579047 1.3701763 1.3755696 :EIG00046: 1.3789321 1.3789321 1.4301061 1.4679480 1.4679480 :EIG00051: 1.5873195 1.5873195 1.6773924 1.7095023 1.8903244 :EIG00056: 1.9667280 ******************************************************** :KPT : NUMBER OF K-POINTS: 819 ------- FeSe.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00022: 22 0.081823 0.146763 2.00000000 :BAN00023: 23 0.100174 0.157277 2.00000000 :BAN00024: 24 0.120955 0.179126 2.00000000 :BAN00025: 25 0.156209 0.239410 2.00000000 :BAN00026: 26 0.200827 0.286923 2.00000000 :BAN00027: 27 0.221956 0.299647 2.00000000 :BAN00028: 28 0.224089 0.327857 2.00000000 :BAN00029: 29 0.267580 0.357762 1.92509035 :BAN00030: 30 0.267580 0.357762 1.86158846 :BAN00031: 31 0.304999 0.453588 0.11765994 :BAN00032: 32 0.305263 0.454829 0.09566124 :BAN00033: 33 0.391728 0.527558 0.00000000 :BAN00034: 34 0.391728 0.527558 0.00000000 :BAN00035: 35 0.588191 0.851654 0.00000000 :BAN00036: 36 0.694902 0.862307 0.00000000 :BAN00037: 37 0.771296 0.970633 0.00000000 Energy to separate low and high energystates: -0.08923 :NLDA : NUMBER OF ELECTRONS = 60.000 :FLDA : F E R M I - ENERGY = 0.82836 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 60.000 :FER : F E R M I - ENERGY = 0.42225 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.045967 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3852 6.4398 6.1767 0.0345 2.1286 4.3111 0.0000 1.3626 1.2232 1.2404 2.3505 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0625 -0.6212 6.0476 -3.5352 0.0564 -0.6156 0.0065 -0.7518 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3228 0.0524 0.3922 0.1026 6.1202 0.2520 0.0281 0.1453 :VZZ001: EFG INSIDE SPHERE 1 = 0.441147 UP TO R = 2.38000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.646740 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.4031 2.187310.0433 0.0107 0.7444 1.4429 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: 1.2989 -0.5904 0.0148 -0.6847 9.9819 -3.1209 0.0002 -2.7266 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.1042 0.0793 2.1725 0.0997 0.0615 0.2120 0.0104 0.2506 :VZZ002: EFG INSIDE SPHERE 2 = -4.171479 UP TO R = 2.11000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 60.000000 :SUM : SUM OF EIGENVALUES = -103.149670580 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.0540723158 = 26.1643933903 sum_i Sigma_oo(i)*n(i)/2= 81.85641061 *n/2= 81.8733991348 :EORB -0.708428037872 ------- FeSe.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.462941392 Ry :2S 001: 2S -59.387327997 Ry :2PP001: 2P* -51.089482545 Ry :2P 001: 2P -50.172065245 Ry :3S 001: 3S -6.058365584 Ry 2.ATOM Se 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 1418.399 0.000 0.000 -1418.399 :1S 002: 1S -918.024965418 Ry :2S 002: 2S -117.290781280 Ry :2PP002: 2P* -105.138343508 Ry :2P 002: 2P -102.068966563 Ry :3S 002: 3S -14.904174785 Ry :3PP002: 3P* -10.748879072 Ry :3P 002: 3P -10.317331786 Ry ------- FeSe.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.826003 0.000000 14883.077070 14888.903072 :RTO002: 2 54.269213 0.000000 39112.289445 39166.558658 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 6.6145440 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0450343 :NTO002: TOTAL CHARGE IN SPHERE 2 = 31.6463425 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 120.00000 119.99730 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 6.6186526 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0442497 :OTO002: TOTAL CHARGE IN SPHERE 2 = 31.6464240 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 120.00000 120.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0010760 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000904 :DIS : CHARGE DISTANCE ( 0.0010760 for atom 1 spin 1) 0.0005832 :BIG check (qbig,qrms,qtot) 0.359D-03 0.540D-03 0.583D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 8.77564 DISTAN 0.0000751 :CHARG: CLM CHARGE TOTAL 3.20590 DISTAN 0.0002094 :REDuction and DMIX in Broyd: 1.0988 0.2000 :INFO : Dynamic rescale 0.337D+01 :INFO : Number of Memory Steps 8 Skipping 93 :INFO : Reduction 1.0015 Expected 0.0278 Next 0.0192 All 0.9991 :INFO : Bounds 0.506D-01 0.200D+00 0.521D+01 0.506D-01 :DIRM : MEMORY 8/8 RESCALE 3.372 RED 1.001 PRED 0.028 NEXT 0.019 :INFO : DMIXM and Projections 0.506D-01 0.192D-01 :DIRP : |BROYD|= 0.969D-04 |PRATT|= 0.738D-04 ANGLE= 69.4 DEGREES :DIRB : |BROYD|= 0.151D-03 |PRATT|= 0.633D-03 ANGLE= 70.8 DEGREES MSEC1 MIXING SCHEME WITH 0.051 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 6.6186486 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0442471 :CTO002: TOTAL CHARGE IN SPHERE 2 = 31.6464286 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 120.00000 120.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14812.661777 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 371.003 0.000 0.000 371.003 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 371.003 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 371.003000000 partial forces ------- FeSe.scf0 -------- --------- :ITE618:618. ITERATION --------- :NATO : 2 INDEPENDEND AND 4 TOTAL ATOMS IN UNITCELL SUBSTANCE: FeSe LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.12881 7.12881 10.43450 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 530.28024 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 80 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.31307E+00 :EFG001: EFG = 0.46612 *10**21 V / m**2 V20 TOT/SRF= 0.40367 -0.05163 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.23306 0.00000 0.00000 -0.23306 0.00000 0.00000 0.00000 -0.23306 0.00000 0.00000 -0.23306 0.00000 0.00000 0.00000 0.46612 0.00000 0.00000 0.46612 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 Se VCOUL-ZERO = 0.13082E+00 :EFG002: EFG = -4.16588 *10**21 V / m**2 V20 TOT/SRF= -3.60775 0.01029 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 2.08294 0.00000 0.00000 2.08294 0.00000 0.00000 0.00000 2.08294 0.00000 0.00000 2.08294 0.00000 0.00000 0.00000 -4.16588 0.00000 0.00000 -4.16588 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 1789.567 0.000 0.000 1789.567 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.5523038E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.5523038E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4436945E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4436945E-03 :DEN : DENSITY INTEGRALS = -6223.915796 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.66004 0.65271 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.42785 -0.66004 -0.76781 v5,v5c,v5x 0.17342 0.65271 -0.47928 :VZERY:v0,v0c,v0x -0.69296 0.00000 -0.69296 v5,v5c,v5x -0.69296 0.00000 -0.69296 :VZERX:v0,v0c,v0x 0.07556 0.75350 -0.67795 v5,v5c,v5x 0.07556 0.75350 -0.67795 ------- FeSe.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5725 E(BOTTOM)= -3.610 E(TOP)= -3.535 LOCAL ORBITAL :E2_0001: E( 2)= 0.2300 E(BOTTOM)= -0.020 E(TOP)= 0.480 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Se :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= 0.3000 APW+lo :E2_0002: E( 2)= -3.1250 E(BOTTOM)= -3.160 E(TOP)= -3.090 LOCAL ORBITAL :E0_0002: E( 0)= -1.0100 E(BOTTOM)= -1.550 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 551LOs: 54 RKM= 7.99 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5720897 -3.5720897 -3.5636150 -3.5636150 -3.5601520 :EIG00006: -3.5582710 -3.1217245 -3.1216652 -3.1212106 -3.1211894 :EIG00011: -3.1207997 -3.1207997 -3.1207521 -3.1207521 -3.1200882 :EIG00016: -3.1200449 -0.6606119 -0.5692090 -0.0392255 0.0778004 :EIG00021: 0.0944805 0.0944805 0.1499589 0.1592080 0.1592080 :EIG00026: 0.2831424 0.2861368 0.3278552 0.3437776 0.3437776 :EIG00031: 0.3769166 0.4275890 0.5275584 0.5275584 0.5881913 :EIG00036: 0.7357123 0.7979069 0.8920844 0.8920844 0.9149849 :EIG00041: 1.2868840 1.3449194 1.3579054 1.3701763 1.3755697 :EIG00046: 1.3789304 1.3789304 1.4301056 1.4679488 1.4679488 :EIG00051: 1.5873208 1.5873208 1.6773970 1.7095023 1.8903277 :EIG00056: 1.9667273 ******************************************************** :KPT : NUMBER OF K-POINTS: 819 ------- FeSe.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00022: 22 0.081822 0.146763 2.00000000 :BAN00023: 23 0.100173 0.157275 2.00000000 :BAN00024: 24 0.120954 0.179126 2.00000000 :BAN00025: 25 0.156210 0.239408 2.00000000 :BAN00026: 26 0.200826 0.286921 2.00000000 :BAN00027: 27 0.221954 0.299647 2.00000000 :BAN00028: 28 0.224087 0.327855 2.00000000 :BAN00029: 29 0.267579 0.357761 1.92508572 :BAN00030: 30 0.267579 0.357761 1.86158568 :BAN00031: 31 0.304998 0.453588 0.11765429 :BAN00032: 32 0.305262 0.454829 0.09565733 :BAN00033: 33 0.391727 0.527558 0.00000000 :BAN00034: 34 0.391727 0.527558 0.00000000 :BAN00035: 35 0.588191 0.851654 0.00000000 :BAN00036: 36 0.694903 0.862308 0.00000000 :BAN00037: 37 0.771296 0.970633 0.00000000 Energy to separate low and high energystates: -0.08923 :NLDA : NUMBER OF ELECTRONS = 60.000 :FLDA : F E R M I - ENERGY = 0.82836 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 60.000 :FER : F E R M I - ENERGY = 0.42225 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.045983 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3852 6.4398 6.1767 0.0345 2.1286 4.3111 0.0000 1.3626 1.2232 1.2404 2.3505 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0625 -0.6212 6.0476 -3.5352 0.0565 -0.6156 0.0065 -0.7518 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3228 0.0524 0.3922 0.1026 6.1202 0.2520 0.0281 0.1453 :VZZ001: EFG INSIDE SPHERE 1 = 0.441382 UP TO R = 2.38000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.646727 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.4031 2.187210.0433 0.0107 0.7444 1.4428 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: 1.2989 -0.5904 0.0148 -0.6847 9.9819 -3.1209 0.0002 -2.7266 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.1042 0.0793 2.1725 0.0997 0.0615 0.2120 0.0104 0.2506 :VZZ002: EFG INSIDE SPHERE 2 = -4.171391 UP TO R = 2.11000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 60.000000 :SUM : SUM OF EIGENVALUES = -103.149631652 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.0540723158 = 26.1643933903 sum_i Sigma_oo(i)*n(i)/2= 81.85641061 *n/2= 81.8733991348 :EORB -0.708428037872 ------- FeSe.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.462945951 Ry :2S 001: 2S -59.387329982 Ry :2PP001: 2P* -51.089484880 Ry :2P 001: 2P -50.172067550 Ry :3S 001: 3S -6.058366900 Ry 2.ATOM Se 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 1418.504 0.000 0.000 -1418.504 :1S 002: 1S -918.024964654 Ry :2S 002: 2S -117.290779224 Ry :2PP002: 2P* -105.138341662 Ry :2P 002: 2P -102.068964687 Ry :3S 002: 3S -14.904171221 Ry :3PP002: 3P* -10.748875530 Ry :3P 002: 3P -10.317328232 Ry ------- FeSe.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.826035 0.000000 14883.077060 14888.903095 :RTO002: 2 54.269173 0.000000 39112.289377 39166.558550 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 6.6145378 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0450505 :NTO002: TOTAL CHARGE IN SPHERE 2 = 31.6463294 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 120.00000 119.99730 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 6.6186486 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0442471 :OTO002: TOTAL CHARGE IN SPHERE 2 = 31.6464286 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 120.00000 120.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0010763 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0001030 :DIS : CHARGE DISTANCE ( 0.0010763 for atom 1 spin 1) 0.0005897 :BIG check (qbig,qrms,qtot) 0.359D-03 0.541D-03 0.590D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 8.77564 DISTAN 0.0000735 :CHARG: CLM CHARGE TOTAL 3.20590 DISTAN 0.0002095 :REDuction and DMIX in Broyd: 1.0988 0.2000 :INFO : Dynamic rescale 0.350D+01 :INFO : Number of Memory Steps 8 Skipping 94 :INFO : Reduction 0.9897 Expected 0.0192 Next 0.0157 All 1.0004 :INFO : Bounds 0.506D-01 0.200D+00 0.636D+01 0.506D-01 :DIRM : MEMORY 8/8 RESCALE 3.505 RED 0.990 PRED 0.019 NEXT 0.016 :INFO : DMIXM and Projections 0.506D-01 0.157D-01 :DIRP : |BROYD|= 0.717D-04 |PRATT|= 0.751D-04 ANGLE= 69.9 DEGREES :DIRB : |BROYD|= 0.109D-03 |PRATT|= 0.633D-03 ANGLE= 66.0 DEGREES MSEC1 MIXING SCHEME WITH 0.051 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 6.6186463 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0442486 :CTO002: TOTAL CHARGE IN SPHERE 2 = 31.6464283 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 120.00000 120.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14812.661779 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 371.063 0.000 0.000 371.063 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 371.063 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 371.063000000 partial forces ------- FeSe.scf0 -------- --------- :ITE619:619. ITERATION --------- :NATO : 2 INDEPENDEND AND 4 TOTAL ATOMS IN UNITCELL SUBSTANCE: FeSe LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.12881 7.12881 10.43450 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 530.28024 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 80 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.31307E+00 :EFG001: EFG = 0.46638 *10**21 V / m**2 V20 TOT/SRF= 0.40390 -0.05163 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.23319 0.00000 0.00000 -0.23319 0.00000 0.00000 0.00000 -0.23319 0.00000 0.00000 -0.23319 0.00000 0.00000 0.00000 0.46638 0.00000 0.00000 0.46638 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 Se VCOUL-ZERO = 0.13082E+00 :EFG002: EFG = -4.16373 *10**21 V / m**2 V20 TOT/SRF= -3.60590 0.01029 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 2.08187 0.00000 0.00000 2.08187 0.00000 0.00000 0.00000 2.08187 0.00000 0.00000 2.08187 0.00000 0.00000 0.00000 -4.16373 0.00000 0.00000 -4.16373 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 1789.642 0.000 0.000 1789.642 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.5522326E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.5522326E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4437064E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4437064E-03 :DEN : DENSITY INTEGRALS = -6223.915830 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.66004 0.65271 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.42785 -0.66004 -0.76781 v5,v5c,v5x 0.17342 0.65271 -0.47928 :VZERY:v0,v0c,v0x -0.69296 0.00000 -0.69296 v5,v5c,v5x -0.69296 0.00000 -0.69296 :VZERX:v0,v0c,v0x 0.07556 0.75350 -0.67795 v5,v5c,v5x 0.07556 0.75350 -0.67795 ------- FeSe.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5725 E(BOTTOM)= -3.610 E(TOP)= -3.535 LOCAL ORBITAL :E2_0001: E( 2)= 0.2300 E(BOTTOM)= -0.020 E(TOP)= 0.480 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Se :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= 0.3000 APW+lo :E2_0002: E( 2)= -3.1250 E(BOTTOM)= -3.160 E(TOP)= -3.090 LOCAL ORBITAL :E0_0002: E( 0)= -1.0100 E(BOTTOM)= -1.550 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 551LOs: 54 RKM= 7.99 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5720876 -3.5720876 -3.5636128 -3.5636128 -3.5601487 :EIG00006: -3.5582676 -3.1217250 -3.1216657 -3.1212111 -3.1211899 :EIG00011: -3.1208004 -3.1208004 -3.1207528 -3.1207528 -3.1200890 :EIG00016: -3.1200458 -0.6606119 -0.5692090 -0.0392251 0.0778012 :EIG00021: 0.0944817 0.0944817 0.1499604 0.1592086 0.1592086 :EIG00026: 0.2831446 0.2861388 0.3278570 0.3437793 0.3437793 :EIG00031: 0.3769184 0.4275893 0.5275595 0.5275595 0.5881918 :EIG00036: 0.7357135 0.7979072 0.8920846 0.8920846 0.9149846 :EIG00041: 1.2868839 1.3449194 1.3579054 1.3701759 1.3755698 :EIG00046: 1.3789304 1.3789304 1.4301051 1.4679486 1.4679486 :EIG00051: 1.5873209 1.5873209 1.6774002 1.7095028 1.8903298 :EIG00056: 1.9667275 ******************************************************** :KPT : NUMBER OF K-POINTS: 819 ------- FeSe.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00022: 22 0.081823 0.146764 2.00000000 :BAN00023: 23 0.100174 0.157276 2.00000000 :BAN00024: 24 0.120955 0.179127 2.00000000 :BAN00025: 25 0.156210 0.239410 2.00000000 :BAN00026: 26 0.200828 0.286924 2.00000000 :BAN00027: 27 0.221956 0.299649 2.00000000 :BAN00028: 28 0.224089 0.327857 2.00000000 :BAN00029: 29 0.267581 0.357763 1.92508903 :BAN00030: 30 0.267581 0.357763 1.86158965 :BAN00031: 31 0.305000 0.453589 0.11765953 :BAN00032: 32 0.305264 0.454830 0.09566180 :BAN00033: 33 0.391729 0.527560 0.00000000 :BAN00034: 34 0.391729 0.527560 0.00000000 :BAN00035: 35 0.588192 0.851654 0.00000000 :BAN00036: 36 0.694904 0.862308 0.00000000 :BAN00037: 37 0.771296 0.970634 0.00000000 Energy to separate low and high energystates: -0.08923 :NLDA : NUMBER OF ELECTRONS = 60.000 :FLDA : F E R M I - ENERGY = 0.82836 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 60.000 :FER : F E R M I - ENERGY = 0.42225 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.045972 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3852 6.4398 6.1767 0.0345 2.1286 4.3111 0.0000 1.3626 1.2232 1.2404 2.3505 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0625 -0.6212 6.0476 -3.5352 0.0565 -0.6156 0.0065 -0.7518 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3228 0.0524 0.3922 0.1026 6.1202 0.2520 0.0281 0.1453 :VZZ001: EFG INSIDE SPHERE 1 = 0.441749 UP TO R = 2.38000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.646732 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.4031 2.187310.0433 0.0107 0.7444 1.4428 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: 1.2989 -0.5904 0.0148 -0.6847 9.9819 -3.1209 0.0002 -2.7265 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.1042 0.0793 2.1725 0.0997 0.0615 0.2120 0.0104 0.2506 :VZZ002: EFG INSIDE SPHERE 2 = -4.171499 UP TO R = 2.11000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 60.000000 :SUM : SUM OF EIGENVALUES = -103.149585741 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.0540723158 = 26.1643933903 sum_i Sigma_oo(i)*n(i)/2= 81.85641061 *n/2= 81.8733991348 :EORB -0.708428037872 ------- FeSe.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.462944614 Ry :2S 001: 2S -59.387327347 Ry :2PP001: 2P* -51.089482425 Ry :2P 001: 2P -50.172065079 Ry :3S 001: 3S -6.058364258 Ry 2.ATOM Se 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 1418.564 0.000 0.000 -1418.564 :1S 002: 1S -918.024968302 Ry :2S 002: 2S -117.290781576 Ry :2PP002: 2P* -105.138344224 Ry :2P 002: 2P -102.068967220 Ry :3S 002: 3S -14.904171889 Ry :3PP002: 3P* -10.748876206 Ry :3P 002: 3P -10.317328885 Ry ------- FeSe.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.826034 0.000000 14883.077033 14888.903067 :RTO002: 2 54.269170 0.000000 39112.289364 39166.558535 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 6.6145500 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0450397 :NTO002: TOTAL CHARGE IN SPHERE 2 = 31.6463341 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 120.00000 119.99730 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 6.6186463 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0442486 :OTO002: TOTAL CHARGE IN SPHERE 2 = 31.6464283 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 120.00000 120.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0010629 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000982 :DIS : CHARGE DISTANCE ( 0.0010629 for atom 1 spin 1) 0.0005806 :BIG check (qbig,qrms,qtot) 0.354D-03 0.534D-03 0.581D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 8.77565 DISTAN 0.0000722 :CHARG: CLM CHARGE TOTAL 3.20590 DISTAN 0.0002069 :REDuction and DMIX in Broyd: 1.0988 0.2000 :INFO : Dynamic rescale 0.365D+01 :INFO : Number of Memory Steps 8 Skipping 95 :INFO : Reduction 0.9853 Expected 0.0157 Next 0.0162 All 0.9874 :INFO : Bounds 0.513D-01 0.200D+00 0.618D+01 0.513D-01 :DIRM : MEMORY 8/8 RESCALE 3.650 RED 0.985 PRED 0.016 NEXT 0.016 :INFO : DMIXM and Projections 0.513D-01 0.162D-01 :DIRP : |BROYD|= 0.199D-04 |PRATT|= 0.778D-04 ANGLE= 69.5 DEGREES :DIRB : |BROYD|= 0.318D-04 |PRATT|= 0.634D-03 ANGLE= 59.7 DEGREES MSEC1 MIXING SCHEME WITH 0.051 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 6.6186459 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0442491 :CTO002: TOTAL CHARGE IN SPHERE 2 = 31.6464279 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 120.00000 120.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14812.661777 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 371.078 0.000 0.000 371.078 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 0.000 371.078 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 371.078000000 partial forces ------- FeSe.scf0 -------- --------- :ITE620:620. ITERATION --------- :NATO : 2 INDEPENDEND AND 4 TOTAL ATOMS IN UNITCELL SUBSTANCE: FeSe LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.12881 7.12881 10.43450 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 530.28024 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 80 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.31307E+00 :EFG001: EFG = 0.46638 *10**21 V / m**2 V20 TOT/SRF= 0.40389 -0.05163 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.23319 0.00000 0.00000 -0.23319 0.00000 0.00000 0.00000 -0.23319 0.00000 0.00000 -0.23319 0.00000 0.00000 0.00000 0.46638 0.00000 0.00000 0.46638 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 Se VCOUL-ZERO = 0.13082E+00 :EFG002: EFG = -4.16315 *10**21 V / m**2 V20 TOT/SRF= -3.60539 0.01029 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 2.08158 0.00000 0.00000 2.08158 0.00000 0.00000 0.00000 2.08158 0.00000 0.00000 2.08158 0.00000 0.00000 0.00000 -4.16315 0.00000 0.00000 -4.16315 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 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 0.5522156E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.5522156E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4437095E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4437095E-03 :DEN : DENSITY INTEGRALS = -6223.915880 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.66004 0.65271 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.42785 -0.66004 -0.76781 v5,v5c,v5x 0.17342 0.65271 -0.47928 :VZERY:v0,v0c,v0x -0.69296 0.00000 -0.69296 v5,v5c,v5x -0.69296 0.00000 -0.69296 :VZERX:v0,v0c,v0x 0.07556 0.75350 -0.67795 v5,v5c,v5x 0.07556 0.75350 -0.67795 ------- FeSe.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5725 E(BOTTOM)= -3.610 E(TOP)= -3.535 LOCAL ORBITAL :E2_0001: E( 2)= 0.2300 E(BOTTOM)= -0.020 E(TOP)= 0.480 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Se :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= 0.3000 APW+lo :E2_0002: E( 2)= -3.1250 E(BOTTOM)= -3.160 E(TOP)= -3.090 LOCAL ORBITAL :E0_0002: E( 0)= -1.0100 E(BOTTOM)= -1.550 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 551LOs: 54 RKM= 7.99 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5720869 -3.5720869 -3.5636121 -3.5636121 -3.5601474 :EIG00006: -3.5582663 -3.1217249 -3.1216656 -3.1212110 -3.1211898 :EIG00011: -3.1208004 -3.1208004 -3.1207528 -3.1207528 -3.1200890 :EIG00016: -3.1200458 -0.6606120 -0.5692090 -0.0392250 0.0778015 :EIG00021: 0.0944821 0.0944821 0.1499609 0.1592088 0.1592088 :EIG00026: 0.2831455 0.2861395 0.3278576 0.3437799 0.3437799 :EIG00031: 0.3769190 0.4275894 0.5275599 0.5275599 0.5881919 :EIG00036: 0.7357139 0.7979074 0.8920846 0.8920846 0.9149845 :EIG00041: 1.2868840 1.3449194 1.3579054 1.3701758 1.3755699 :EIG00046: 1.3789304 1.3789304 1.4301050 1.4679485 1.4679485 :EIG00051: 1.5873210 1.5873210 1.6774010 1.7095029 1.8903303 :EIG00056: 1.9667276 ******************************************************** :KPT : NUMBER OF K-POINTS: 819 ------- FeSe.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00022: 22 0.081823 0.146764 2.00000000 :BAN00023: 23 0.100175 0.157277 2.00000000 :BAN00024: 24 0.120956 0.179127 2.00000000 :BAN00025: 25 0.156210 0.239410 2.00000000 :BAN00026: 26 0.200828 0.286925 2.00000000 :BAN00027: 27 0.221956 0.299650 2.00000000 :BAN00028: 28 0.224089 0.327858 2.00000000 :BAN00029: 29 0.267582 0.357763 1.92508897 :BAN00030: 30 0.267582 0.357763 1.86158897 :BAN00031: 31 0.305001 0.453590 0.11765979 :BAN00032: 32 0.305265 0.454831 0.09566228 :BAN00033: 33 0.391729 0.527560 0.00000000 :BAN00034: 34 0.391729 0.527560 0.00000000 :BAN00035: 35 0.588192 0.851654 0.00000000 :BAN00036: 36 0.694904 0.862308 0.00000000 :BAN00037: 37 0.771296 0.970634 0.00000000 Energy to separate low and high energystates: -0.08922 :NLDA : NUMBER OF ELECTRONS = 60.000 :FLDA : F E R M I - ENERGY = 0.82836 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 60.000 :FER : F E R M I - ENERGY = 0.42225 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.045968 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3852 6.4398 6.1767 0.0345 2.1286 4.3111 0.0000 1.3626 1.2232 1.2404 2.3505 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0625 -0.6212 6.0476 -3.5352 0.0565 -0.6156 0.0065 -0.7518 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3228 0.0524 0.3922 0.1026 6.1202 0.2520 0.0281 0.1453 :VZZ001: EFG INSIDE SPHERE 1 = 0.441930 UP TO R = 2.38000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.646734 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.4031 2.187310.0433 0.0107 0.7444 1.4428 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: 1.2989 -0.5904 0.0148 -0.6847 9.9819 -3.1209 0.0002 -2.7265 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.1042 0.0793 2.1725 0.0997 0.0615 0.2120 0.0104 0.2506 :VZZ002: EFG INSIDE SPHERE 2 = -4.171528 UP TO R = 2.11000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 60.000000 :SUM : SUM OF EIGENVALUES = -103.149563923 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.0540723158 = 26.1643933903 sum_i Sigma_oo(i)*n(i)/2= 81.85641061 *n/2= 81.8733991348 :EORB -0.708428037872 ------- FeSe.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.462943767 Ry :2S 001: 2S -59.387326206 Ry :2PP001: 2P* -51.089481322 Ry :2P 001: 2P -50.172063973 Ry :3S 001: 3S -6.058363281 Ry 2.ATOM Se 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 1418.583 0.000 0.000 -1418.583 :1S 002: 1S -918.024968262 Ry :2S 002: 2S -117.290781408 Ry :2PP002: 2P* -105.138344068 Ry :2P 002: 2P -102.068967062 Ry :3S 002: 3S -14.904171843 Ry :3PP002: 3P* -10.748876163 Ry :3P 002: 3P -10.317328846 Ry ------- FeSe.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.826034 0.000000 14883.077025 14888.903059 :RTO002: 2 54.269172 0.000000 39112.289344 39166.558516 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 6.6145542 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0450358 :NTO002: TOTAL CHARGE IN SPHERE 2 = 31.6463360 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 120.00000 119.99730 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 6.6186459 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0442491 :OTO002: TOTAL CHARGE IN SPHERE 2 = 31.6464279 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 120.00000 120.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0010580 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000962 :DIS : CHARGE DISTANCE ( 0.0010580 for atom 1 spin 1) 0.0005771 :BIG check (qbig,qrms,qtot) 0.353D-03 0.531D-03 0.577D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 8.77565 DISTAN 0.0000719 :CHARG: CLM CHARGE TOTAL 3.20590 DISTAN 0.0002060 :REDuction and DMIX in Broyd: 1.0988 0.2000 :INFO : Dynamic rescale 0.382D+01 :INFO : Number of Memory Steps 8 Skipping 96 :INFO : Reduction 0.9952 Expected 0.0162 Next 0.0154 All 0.9953 :INFO : Bounds 0.515D-01 0.200D+00 0.649D+01 0.515D-01 :DIRM : MEMORY 8/8 RESCALE 3.817 RED 0.995 PRED 0.016 NEXT 0.015 :INFO : DMIXM and Projections 0.515D-01 0.154D-01 :DIRP : |BROYD|= 0.122D-04 |PRATT|= 0.814D-04 ANGLE= 124.8 DEGREES :DIRB : |BROYD|= 0.365D-04 |PRATT|= 0.634D-03 ANGLE= 128.4 DEGREES MSEC1 MIXING SCHEME WITH 0.052 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 6.6186458 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0442484 :CTO002: TOTAL CHARGE IN SPHERE 2 = 31.6464287 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 120.00000 120.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14812.661776 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 371.085 0.000 0.000 371.085 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 371.085 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 371.085000000 partial forces ------- FeSe.scf0 -------- --------- :ITE621:621. ITERATION --------- :NATO : 2 INDEPENDEND AND 4 TOTAL ATOMS IN UNITCELL SUBSTANCE: FeSe LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.12881 7.12881 10.43450 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 530.28024 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 80 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.31308E+00 :EFG001: EFG = 0.46658 *10**21 V / m**2 V20 TOT/SRF= 0.40407 -0.05163 V22 TOT/SRF= 0.00000 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 0.46658 0.00000 0.00000 0.46658 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 Se VCOUL-ZERO = 0.13082E+00 :EFG002: EFG = -4.16349 *10**21 V / m**2 V20 TOT/SRF= -3.60569 0.01029 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 2.08175 0.00000 0.00000 2.08175 0.00000 0.00000 0.00000 2.08175 0.00000 0.00000 2.08175 0.00000 0.00000 0.00000 -4.16349 0.00000 0.00000 -4.16349 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 1789.634 0.000 0.000 1789.634 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.5522211E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.5522211E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4437078E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4437078E-03 :DEN : DENSITY INTEGRALS = -6223.915721 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.66004 0.65271 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.42785 -0.66004 -0.76781 v5,v5c,v5x 0.17342 0.65271 -0.47928 :VZERY:v0,v0c,v0x -0.69296 0.00000 -0.69296 v5,v5c,v5x -0.69296 0.00000 -0.69296 :VZERX:v0,v0c,v0x 0.07556 0.75350 -0.67795 v5,v5c,v5x 0.07556 0.75350 -0.67795 ------- FeSe.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5725 E(BOTTOM)= -3.610 E(TOP)= -3.535 LOCAL ORBITAL :E2_0001: E( 2)= 0.2300 E(BOTTOM)= -0.020 E(TOP)= 0.480 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Se :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= 0.3000 APW+lo :E2_0002: E( 2)= -3.1250 E(BOTTOM)= -3.160 E(TOP)= -3.090 LOCAL ORBITAL :E0_0002: E( 0)= -1.0100 E(BOTTOM)= -1.550 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 551LOs: 54 RKM= 7.99 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5720877 -3.5720877 -3.5636129 -3.5636129 -3.5601492 :EIG00006: -3.5582682 -3.1217258 -3.1216666 -3.1212120 -3.1211907 :EIG00011: -3.1208013 -3.1208013 -3.1207538 -3.1207538 -3.1200899 :EIG00016: -3.1200467 -0.6606118 -0.5692089 -0.0392251 0.0778013 :EIG00021: 0.0944816 0.0944816 0.1499606 0.1592086 0.1592086 :EIG00026: 0.2831443 0.2861384 0.3278571 0.3437791 0.3437791 :EIG00031: 0.3769185 0.4275892 0.5275593 0.5275593 0.5881918 :EIG00036: 0.7357136 0.7979070 0.8920846 0.8920846 0.9149843 :EIG00041: 1.2868837 1.3449192 1.3579053 1.3701758 1.3755698 :EIG00046: 1.3789305 1.3789305 1.4301051 1.4679484 1.4679484 :EIG00051: 1.5873208 1.5873208 1.6774006 1.7095027 1.8903301 :EIG00056: 1.9667274 ******************************************************** :KPT : NUMBER OF K-POINTS: 819 ------- FeSe.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00022: 22 0.081823 0.146764 2.00000000 :BAN00023: 23 0.100174 0.157276 2.00000000 :BAN00024: 24 0.120955 0.179127 2.00000000 :BAN00025: 25 0.156210 0.239410 2.00000000 :BAN00026: 26 0.200827 0.286923 2.00000000 :BAN00027: 27 0.221956 0.299649 2.00000000 :BAN00028: 28 0.224089 0.327857 2.00000000 :BAN00029: 29 0.267581 0.357762 1.92508924 :BAN00030: 30 0.267581 0.357762 1.86158956 :BAN00031: 31 0.305000 0.453589 0.11765958 :BAN00032: 32 0.305264 0.454830 0.09566162 :BAN00033: 33 0.391728 0.527559 0.00000000 :BAN00034: 34 0.391728 0.527559 0.00000000 :BAN00035: 35 0.588192 0.851654 0.00000000 :BAN00036: 36 0.694904 0.862308 0.00000000 :BAN00037: 37 0.771296 0.970634 0.00000000 Energy to separate low and high energystates: -0.08923 :NLDA : NUMBER OF ELECTRONS = 60.000 :FLDA : F E R M I - ENERGY = 0.82836 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 60.000 :FER : F E R M I - ENERGY = 0.42225 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.045973 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3852 6.4398 6.1767 0.0345 2.1286 4.3111 0.0000 1.3626 1.2232 1.2404 2.3505 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0625 -0.6212 6.0476 -3.5352 0.0565 -0.6156 0.0065 -0.7518 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3228 0.0524 0.3922 0.1026 6.1202 0.2520 0.0281 0.1453 :VZZ001: EFG INSIDE SPHERE 1 = 0.441615 UP TO R = 2.38000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.646732 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.4031 2.187310.0433 0.0107 0.7444 1.4428 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: 1.2989 -0.5904 0.0148 -0.6847 9.9819 -3.1209 0.0002 -2.7265 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.1042 0.0793 2.1725 0.0997 0.0615 0.2120 0.0104 0.2506 :VZZ002: EFG INSIDE SPHERE 2 = -4.171515 UP TO R = 2.11000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 60.000000 :SUM : SUM OF EIGENVALUES = -103.149607516 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.0540723158 = 26.1643933903 sum_i Sigma_oo(i)*n(i)/2= 81.85641061 *n/2= 81.8733991348 :EORB -0.708428037872 ------- FeSe.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.462945530 Ry :2S 001: 2S -59.387328058 Ry :2PP001: 2P* -51.089483172 Ry :2P 001: 2P -50.172065823 Ry :3S 001: 3S -6.058364507 Ry 2.ATOM Se 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 1418.562 0.000 0.000 -1418.562 :1S 002: 1S -918.024971608 Ry :2S 002: 2S -117.290784144 Ry :2PP002: 2P* -105.138346931 Ry :2P 002: 2P -102.068969907 Ry :3S 002: 3S -14.904172824 Ry :3PP002: 3P* -10.748877141 Ry :3P 002: 3P -10.317329791 Ry ------- FeSe.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.826033 0.000000 14883.077031 14888.903064 :RTO002: 2 54.269168 0.000000 39112.289408 39166.558576 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 6.6145494 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0450401 :NTO002: TOTAL CHARGE IN SPHERE 2 = 31.6463340 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 120.00000 119.99730 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 6.6186458 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0442484 :OTO002: TOTAL CHARGE IN SPHERE 2 = 31.6464287 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 120.00000 120.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0010649 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000986 :DIS : CHARGE DISTANCE ( 0.0010649 for atom 1 spin 1) 0.0005818 :BIG check (qbig,qrms,qtot) 0.355D-03 0.535D-03 0.582D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 8.77565 DISTAN 0.0000723 :CHARG: CLM CHARGE TOTAL 3.20590 DISTAN 0.0002073 :REDuction and DMIX in Broyd: 1.0988 0.2000 :INFO : Dynamic rescale 0.400D+01 :INFO : Number of Memory Steps 8 Skipping 97 :INFO : Reduction 1.0058 Expected 0.0154 Next 0.0155 All 1.0063 :INFO : Bounds 0.512D-01 0.200D+00 0.647D+01 0.512D-01 :DIRM : MEMORY 8/8 RESCALE 4.003 RED 1.006 PRED 0.015 NEXT 0.015 :INFO : DMIXM and Projections 0.512D-01 0.155D-01 :DIRP : |BROYD|= 0.273D-05 |PRATT|= 0.852D-04 ANGLE= 40.8 DEGREES :DIRB : |BROYD|= 0.848D-05 |PRATT|= 0.635D-03 ANGLE= 47.8 DEGREES MSEC1 MIXING SCHEME WITH 0.051 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 6.6186455 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0442485 :CTO002: TOTAL CHARGE IN SPHERE 2 = 31.6464287 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 120.00000 120.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14812.661776 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 371.072 0.000 0.000 371.072 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 371.072 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 371.072000000 partial forces ------- FeSe.scf0 -------- --------- :ITE622:622. ITERATION --------- :NATO : 2 INDEPENDEND AND 4 TOTAL ATOMS IN UNITCELL SUBSTANCE: FeSe LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.12881 7.12881 10.43450 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 530.28024 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 80 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.31308E+00 :EFG001: EFG = 0.46649 *10**21 V / m**2 V20 TOT/SRF= 0.40399 -0.05163 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.23325 0.00000 0.00000 -0.23325 0.00000 0.00000 0.00000 -0.23325 0.00000 0.00000 -0.23325 0.00000 0.00000 0.00000 0.46649 0.00000 0.00000 0.46649 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 Se VCOUL-ZERO = 0.13082E+00 :EFG002: EFG = -4.16343 *10**21 V / m**2 V20 TOT/SRF= -3.60564 0.01029 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 2.08172 0.00000 0.00000 2.08172 0.00000 0.00000 0.00000 2.08172 0.00000 0.00000 2.08172 0.00000 0.00000 0.00000 -4.16343 0.00000 0.00000 -4.16343 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 1789.641 0.000 0.000 1789.641 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.5522219E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.5522219E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4437078E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4437078E-03 :DEN : DENSITY INTEGRALS = -6223.915738 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.66004 0.65271 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.42785 -0.66004 -0.76781 v5,v5c,v5x 0.17342 0.65271 -0.47928 :VZERY:v0,v0c,v0x -0.69296 0.00000 -0.69296 v5,v5c,v5x -0.69296 0.00000 -0.69296 :VZERX:v0,v0c,v0x 0.07556 0.75350 -0.67795 v5,v5c,v5x 0.07556 0.75350 -0.67795 ------- FeSe.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5725 E(BOTTOM)= -3.610 E(TOP)= -3.535 LOCAL ORBITAL :E2_0001: E( 2)= 0.2300 E(BOTTOM)= -0.020 E(TOP)= 0.480 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Se :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= 0.3000 APW+lo :E2_0002: E( 2)= -3.1250 E(BOTTOM)= -3.160 E(TOP)= -3.090 LOCAL ORBITAL :E0_0002: E( 0)= -1.0100 E(BOTTOM)= -1.550 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 551LOs: 54 RKM= 7.99 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5720876 -3.5720876 -3.5636129 -3.5636129 -3.5601488 :EIG00006: -3.5582678 -3.1217257 -3.1216665 -3.1212118 -3.1211906 :EIG00011: -3.1208012 -3.1208012 -3.1207537 -3.1207537 -3.1200898 :EIG00016: -3.1200466 -0.6606118 -0.5692089 -0.0392251 0.0778013 :EIG00021: 0.0944817 0.0944817 0.1499605 0.1592086 0.1592086 :EIG00026: 0.2831445 0.2861387 0.3278570 0.3437792 0.3437792 :EIG00031: 0.3769185 0.4275892 0.5275594 0.5275594 0.5881918 :EIG00036: 0.7357136 0.7979071 0.8920846 0.8920846 0.9149844 :EIG00041: 1.2868838 1.3449192 1.3579053 1.3701758 1.3755698 :EIG00046: 1.3789305 1.3789305 1.4301051 1.4679484 1.4679484 :EIG00051: 1.5873208 1.5873208 1.6774006 1.7095028 1.8903301 :EIG00056: 1.9667274 ******************************************************** :KPT : NUMBER OF K-POINTS: 819 ------- FeSe.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00022: 22 0.081823 0.146764 2.00000000 :BAN00023: 23 0.100174 0.157276 2.00000000 :BAN00024: 24 0.120955 0.179127 2.00000000 :BAN00025: 25 0.156210 0.239410 2.00000000 :BAN00026: 26 0.200828 0.286924 2.00000000 :BAN00027: 27 0.221956 0.299649 2.00000000 :BAN00028: 28 0.224089 0.327857 2.00000000 :BAN00029: 29 0.267581 0.357763 1.92508907 :BAN00030: 30 0.267581 0.357763 1.86158950 :BAN00031: 31 0.305000 0.453589 0.11765963 :BAN00032: 32 0.305264 0.454830 0.09566179 :BAN00033: 33 0.391729 0.527559 0.00000000 :BAN00034: 34 0.391729 0.527559 0.00000000 :BAN00035: 35 0.588192 0.851654 0.00000000 :BAN00036: 36 0.694904 0.862308 0.00000000 :BAN00037: 37 0.771296 0.970634 0.00000000 Energy to separate low and high energystates: -0.08923 :NLDA : NUMBER OF ELECTRONS = 60.000 :FLDA : F E R M I - ENERGY = 0.82836 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 60.000 :FER : F E R M I - ENERGY = 0.42225 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.045972 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3852 6.4398 6.1767 0.0345 2.1286 4.3111 0.0000 1.3626 1.2232 1.2404 2.3505 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0625 -0.6212 6.0476 -3.5352 0.0565 -0.6156 0.0065 -0.7518 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3228 0.0524 0.3922 0.1026 6.1202 0.2520 0.0281 0.1453 :VZZ001: EFG INSIDE SPHERE 1 = 0.441725 UP TO R = 2.38000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.646732 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.4031 2.187310.0433 0.0107 0.7444 1.4428 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: 1.2989 -0.5904 0.0148 -0.6847 9.9819 -3.1209 0.0002 -2.7265 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.1042 0.0793 2.1725 0.0997 0.0615 0.2120 0.0104 0.2506 :VZZ002: EFG INSIDE SPHERE 2 = -4.171492 UP TO R = 2.11000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 60.000000 :SUM : SUM OF EIGENVALUES = -103.149601905 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.0540723158 = 26.1643933903 sum_i Sigma_oo(i)*n(i)/2= 81.85641061 *n/2= 81.8733991348 :EORB -0.708428037872 ------- FeSe.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.462945285 Ry :2S 001: 2S -59.387327793 Ry :2PP001: 2P* -51.089482908 Ry :2P 001: 2P -50.172065559 Ry :3S 001: 3S -6.058364334 Ry 2.ATOM Se 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 1418.567 0.000 0.000 -1418.567 :1S 002: 1S -918.024971418 Ry :2S 002: 2S -117.290783968 Ry :2PP002: 2P* -105.138346751 Ry :2P 002: 2P -102.068969728 Ry :3S 002: 3S -14.904172719 Ry :3PP002: 3P* -10.748877037 Ry :3P 002: 3P -10.317329689 Ry ------- FeSe.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.826033 0.000000 14883.077030 14888.903063 :RTO002: 2 54.269167 0.000000 39112.289404 39166.558571 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 6.6145503 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0450396 :NTO002: TOTAL CHARGE IN SPHERE 2 = 31.6463341 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 120.00000 119.99730 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 6.6186455 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0442485 :OTO002: TOTAL CHARGE IN SPHERE 2 = 31.6464287 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 120.00000 120.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0010639 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000986 :DIS : CHARGE DISTANCE ( 0.0010639 for atom 1 spin 1) 0.0005812 :BIG check (qbig,qrms,qtot) 0.355D-03 0.534D-03 0.581D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 8.77565 DISTAN 0.0000722 :CHARG: CLM CHARGE TOTAL 3.20590 DISTAN 0.0002070 :REDuction and DMIX in Broyd: 1.0988 0.2000 :INFO : Dynamic rescale 0.422D+01 :INFO : Number of Memory Steps 8 Skipping 98 :INFO : Reduction 0.9988 Expected 0.0155 Next 0.0154 All 0.9989 :INFO : Bounds 0.512D-01 0.200D+00 0.651D+01 0.512D-01 :DIRM : MEMORY 8/8 RESCALE 4.215 RED 0.999 PRED 0.015 NEXT 0.015 :INFO : DMIXM and Projections 0.512D-01 0.154D-01 :DIRP : |BROYD|= 0.195D-04 |PRATT|= 0.897D-04 ANGLE= 148.7 DEGREES :DIRB : |BROYD|= 0.706D-04 |PRATT|= 0.635D-03 ANGLE= 139.2 DEGREES MSEC1 MIXING SCHEME WITH 0.051 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 6.6186506 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0442471 :CTO002: TOTAL CHARGE IN SPHERE 2 = 31.6464275 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 120.00000 120.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14812.661777 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 371.074 0.000 0.000 371.074 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 371.074 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 371.074000000 partial forces ------- FeSe.scf0 -------- --------- :ITE623:623. ITERATION --------- :NATO : 2 INDEPENDEND AND 4 TOTAL ATOMS IN UNITCELL SUBSTANCE: FeSe LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.12881 7.12881 10.43450 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 530.28024 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 80 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.31308E+00 :EFG001: EFG = 0.46726 *10**21 V / m**2 V20 TOT/SRF= 0.40466 -0.05163 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.23363 0.00000 0.00000 -0.23363 0.00000 0.00000 0.00000 -0.23363 0.00000 0.00000 -0.23363 0.00000 0.00000 0.00000 0.46726 0.00000 0.00000 0.46726 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 Se VCOUL-ZERO = 0.13082E+00 :EFG002: EFG = -4.16367 *10**21 V / m**2 V20 TOT/SRF= -3.60584 0.01029 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 2.08183 0.00000 0.00000 2.08183 0.00000 0.00000 0.00000 2.08183 0.00000 0.00000 2.08183 0.00000 0.00000 0.00000 -4.16367 0.00000 0.00000 -4.16367 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 1789.613 0.000 0.000 1789.613 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.5522109E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.5522109E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4437087E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4437087E-03 :DEN : DENSITY INTEGRALS = -6223.915575 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.66004 0.65271 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.42785 -0.66004 -0.76781 v5,v5c,v5x 0.17342 0.65271 -0.47928 :VZERY:v0,v0c,v0x -0.69296 0.00000 -0.69296 v5,v5c,v5x -0.69296 0.00000 -0.69296 :VZERX:v0,v0c,v0x 0.07556 0.75350 -0.67795 v5,v5c,v5x 0.07556 0.75350 -0.67795 ------- FeSe.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5725 E(BOTTOM)= -3.610 E(TOP)= -3.535 LOCAL ORBITAL :E2_0001: E( 2)= 0.2300 E(BOTTOM)= -0.020 E(TOP)= 0.480 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Se :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= 0.3000 APW+lo :E2_0002: E( 2)= -3.1250 E(BOTTOM)= -3.160 E(TOP)= -3.090 LOCAL ORBITAL :E0_0002: E( 0)= -1.0100 E(BOTTOM)= -1.550 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 551LOs: 54 RKM= 7.99 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5720891 -3.5720891 -3.5636143 -3.5636143 -3.5601533 :EIG00006: -3.5582722 -3.1217263 -3.1216670 -3.1212124 -3.1211911 :EIG00011: -3.1208017 -3.1208017 -3.1207541 -3.1207541 -3.1200903 :EIG00016: -3.1200470 -0.6606120 -0.5692092 -0.0392255 0.0778011 :EIG00021: 0.0944804 0.0944804 0.1499601 0.1592080 0.1592080 :EIG00026: 0.2831416 0.2861360 0.3278563 0.3437772 0.3437772 :EIG00031: 0.3769177 0.4275888 0.5275580 0.5275580 0.5881918 :EIG00036: 0.7357133 0.7979060 0.8920846 0.8920846 0.9149836 :EIG00041: 1.2868830 1.3449188 1.3579050 1.3701755 1.3755697 :EIG00046: 1.3789306 1.3789306 1.4301051 1.4679481 1.4679481 :EIG00051: 1.5873204 1.5873204 1.6774006 1.7095022 1.8903301 :EIG00056: 1.9667270 ******************************************************** :KPT : NUMBER OF K-POINTS: 819 ------- FeSe.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00022: 22 0.081822 0.146763 2.00000000 :BAN00023: 23 0.100173 0.157276 2.00000000 :BAN00024: 24 0.120954 0.179126 2.00000000 :BAN00025: 25 0.156210 0.239409 2.00000000 :BAN00026: 26 0.200826 0.286921 2.00000000 :BAN00027: 27 0.221955 0.299646 2.00000000 :BAN00028: 28 0.224087 0.327856 2.00000000 :BAN00029: 29 0.267579 0.357761 1.92508800 :BAN00030: 30 0.267579 0.357761 1.86158696 :BAN00031: 31 0.304997 0.453588 0.11765632 :BAN00032: 32 0.305262 0.454829 0.09565809 :BAN00033: 33 0.391727 0.527558 0.00000000 :BAN00034: 34 0.391727 0.527558 0.00000000 :BAN00035: 35 0.588192 0.851653 0.00000000 :BAN00036: 36 0.694903 0.862307 0.00000000 :BAN00037: 37 0.771296 0.970633 0.00000000 Energy to separate low and high energystates: -0.08923 :NLDA : NUMBER OF ELECTRONS = 60.000 :FLDA : F E R M I - ENERGY = 0.82836 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 60.000 :FER : F E R M I - ENERGY = 0.42225 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.045981 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3852 6.4398 6.1767 0.0345 2.1286 4.3111 0.0000 1.3626 1.2232 1.2404 2.3505 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0625 -0.6212 6.0476 -3.5352 0.0565 -0.6156 0.0065 -0.7518 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3228 0.0524 0.3922 0.1026 6.1202 0.2520 0.0281 0.1453 :VZZ001: EFG INSIDE SPHERE 1 = 0.440843 UP TO R = 2.38000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.646728 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.4031 2.187210.0433 0.0107 0.7444 1.4428 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: 1.2989 -0.5904 0.0148 -0.6847 9.9819 -3.1209 0.0002 -2.7265 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.1042 0.0793 2.1725 0.0997 0.0615 0.2120 0.0104 0.2506 :VZZ002: EFG INSIDE SPHERE 2 = -4.171461 UP TO R = 2.11000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 60.000000 :SUM : SUM OF EIGENVALUES = -103.149669139 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.0540723158 = 26.1643933903 sum_i Sigma_oo(i)*n(i)/2= 81.85641061 *n/2= 81.8733991348 :EORB -0.708428037872 ------- FeSe.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.462949044 Ry :2S 001: 2S -59.387331700 Ry :2PP001: 2P* -51.089486821 Ry :2P 001: 2P -50.172069471 Ry :3S 001: 3S -6.058366931 Ry 2.ATOM Se 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 1418.550 0.000 0.000 -1418.550 :1S 002: 1S -918.024971472 Ry :2S 002: 2S -117.290784112 Ry :2PP002: 2P* -105.138346871 Ry :2P 002: 2P -102.068969851 Ry :3S 002: 3S -14.904173227 Ry :3PP002: 3P* -10.748877542 Ry :3P 002: 3P -10.317330200 Ry ------- FeSe.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.826030 0.000000 14883.077050 14888.903080 :RTO002: 2 54.269171 0.000000 39112.289406 39166.558577 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 6.6145389 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0450485 :NTO002: TOTAL CHARGE IN SPHERE 2 = 31.6463309 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 120.00000 119.99730 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 6.6186506 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0442471 :OTO002: TOTAL CHARGE IN SPHERE 2 = 31.6464275 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 120.00000 120.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0010783 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0001007 :DIS : CHARGE DISTANCE ( 0.0010783 for atom 1 spin 1) 0.0005895 :BIG check (qbig,qrms,qtot) 0.359D-03 0.541D-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 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 8.77564 DISTAN 0.0000730 :CHARG: CLM CHARGE TOTAL 3.20590 DISTAN 0.0002099 :REDuction and DMIX in Broyd: 1.0988 0.2000 :INFO : Dynamic rescale 0.447D+01 :INFO : Number of Memory Steps 8 Skipping 99 :INFO : Reduction 1.0129 Expected 0.0154 Next 0.0156 All 1.0139 :INFO : Bounds 0.505D-01 0.200D+00 0.639D+01 0.505D-01 :DIRM : MEMORY 8/8 RESCALE 4.466 RED 1.013 PRED 0.015 NEXT 0.016 :INFO : DMIXM and Projections 0.505D-01 0.156D-01 :DIRP : |BROYD|= 0.123D-04 |PRATT|= 0.949D-04 ANGLE= 45.9 DEGREES :DIRB : |BROYD|= 0.424D-04 |PRATT|= 0.636D-03 ANGLE= 34.7 DEGREES MSEC1 MIXING SCHEME WITH 0.051 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 6.6186461 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0442483 :CTO002: TOTAL CHARGE IN SPHERE 2 = 31.6464286 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 120.00000 120.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14812.661779 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 371.063 0.000 0.000 371.063 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 371.063 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 371.063000000 partial forces ------- FeSe.scf0 -------- --------- :ITE624:624. ITERATION --------- :NATO : 2 INDEPENDEND AND 4 TOTAL ATOMS IN UNITCELL SUBSTANCE: FeSe LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.12881 7.12881 10.43450 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 530.28024 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 80 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.31308E+00 :EFG001: EFG = 0.46686 *10**21 V / m**2 V20 TOT/SRF= 0.40431 -0.05163 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.23343 0.00000 0.00000 -0.23343 0.00000 0.00000 0.00000 -0.23343 0.00000 0.00000 -0.23343 0.00000 0.00000 0.00000 0.46686 0.00000 0.00000 0.46686 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 Se VCOUL-ZERO = 0.13082E+00 :EFG002: EFG = -4.16366 *10**21 V / m**2 V20 TOT/SRF= -3.60584 0.01029 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 2.08183 0.00000 0.00000 2.08183 0.00000 0.00000 0.00000 2.08183 0.00000 0.00000 2.08183 0.00000 0.00000 0.00000 -4.16366 0.00000 0.00000 -4.16366 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 1789.626 0.000 0.000 1789.626 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.5522139E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.5522139E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4437086E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4437086E-03 :DEN : DENSITY INTEGRALS = -6223.915721 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.66004 0.65271 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.42785 -0.66004 -0.76781 v5,v5c,v5x 0.17342 0.65271 -0.47928 :VZERY:v0,v0c,v0x -0.69296 0.00000 -0.69296 v5,v5c,v5x -0.69296 0.00000 -0.69296 :VZERX:v0,v0c,v0x 0.07556 0.75350 -0.67795 v5,v5c,v5x 0.07556 0.75350 -0.67795 ------- FeSe.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5725 E(BOTTOM)= -3.610 E(TOP)= -3.535 LOCAL ORBITAL :E2_0001: E( 2)= 0.2300 E(BOTTOM)= -0.020 E(TOP)= 0.480 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Se :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= 0.3000 APW+lo :E2_0002: E( 2)= -3.1250 E(BOTTOM)= -3.160 E(TOP)= -3.090 LOCAL ORBITAL :E0_0002: E( 0)= -1.0100 E(BOTTOM)= -1.550 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 551LOs: 54 RKM= 7.99 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5720875 -3.5720875 -3.5636128 -3.5636128 -3.5601501 :EIG00006: -3.5582691 -3.1217257 -3.1216665 -3.1212119 -3.1211906 :EIG00011: -3.1208012 -3.1208012 -3.1207536 -3.1207536 -3.1200898 :EIG00016: -3.1200465 -0.6606118 -0.5692089 -0.0392252 0.0778015 :EIG00021: 0.0944814 0.0944814 0.1499607 0.1592085 0.1592085 :EIG00026: 0.2831437 0.2861379 0.3278573 0.3437788 0.3437788 :EIG00031: 0.3769188 0.4275893 0.5275592 0.5275592 0.5881919 :EIG00036: 0.7357137 0.7979068 0.8920846 0.8920846 0.9149841 :EIG00041: 1.2868836 1.3449192 1.3579053 1.3701758 1.3755698 :EIG00046: 1.3789305 1.3789305 1.4301051 1.4679484 1.4679484 :EIG00051: 1.5873208 1.5873208 1.6774007 1.7095026 1.8903301 :EIG00056: 1.9667274 ******************************************************** :KPT : NUMBER OF K-POINTS: 819 ------- FeSe.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00022: 22 0.081823 0.146764 2.00000000 :BAN00023: 23 0.100174 0.157277 2.00000000 :BAN00024: 24 0.120955 0.179127 2.00000000 :BAN00025: 25 0.156210 0.239410 2.00000000 :BAN00026: 26 0.200827 0.286923 2.00000000 :BAN00027: 27 0.221956 0.299648 2.00000000 :BAN00028: 28 0.224088 0.327857 2.00000000 :BAN00029: 29 0.267580 0.357762 1.92508975 :BAN00030: 30 0.267580 0.357762 1.86158975 :BAN00031: 31 0.304999 0.453589 0.11765937 :BAN00032: 32 0.305264 0.454830 0.09566113 :BAN00033: 33 0.391728 0.527559 0.00000000 :BAN00034: 34 0.391728 0.527559 0.00000000 :BAN00035: 35 0.588192 0.851654 0.00000000 :BAN00036: 36 0.694904 0.862308 0.00000000 :BAN00037: 37 0.771296 0.970634 0.00000000 Energy to separate low and high energystates: -0.08923 :NLDA : NUMBER OF ELECTRONS = 60.000 :FLDA : F E R M I - ENERGY = 0.82836 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 60.000 :FER : F E R M I - ENERGY = 0.42225 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.045974 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3852 6.4398 6.1767 0.0345 2.1286 4.3111 0.0000 1.3626 1.2232 1.2404 2.3505 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0625 -0.6212 6.0476 -3.5352 0.0565 -0.6156 0.0065 -0.7518 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3228 0.0524 0.3922 0.1026 6.1202 0.2520 0.0281 0.1453 :VZZ001: EFG INSIDE SPHERE 1 = 0.441307 UP TO R = 2.38000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.646731 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.4031 2.187210.0433 0.0107 0.7444 1.4428 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: 1.2989 -0.5904 0.0148 -0.6847 9.9819 -3.1209 0.0002 -2.7265 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.1042 0.0793 2.1725 0.0997 0.0615 0.2120 0.0104 0.2506 :VZZ002: EFG INSIDE SPHERE 2 = -4.171505 UP TO R = 2.11000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 60.000000 :SUM : SUM OF EIGENVALUES = -103.149610514 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.0540723158 = 26.1643933903 sum_i Sigma_oo(i)*n(i)/2= 81.85641061 *n/2= 81.8733991348 :EORB -0.708428037872 ------- FeSe.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.462945641 Ry :2S 001: 2S -59.387328241 Ry :2PP001: 2P* -51.089483346 Ry :2P 001: 2P -50.172065998 Ry :3S 001: 3S -6.058364732 Ry 2.ATOM Se 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 1418.555 0.000 0.000 -1418.555 :1S 002: 1S -918.024971333 Ry :2S 002: 2S -117.290783943 Ry :2PP002: 2P* -105.138346718 Ry :2P 002: 2P -102.068969696 Ry :3S 002: 3S -14.904172716 Ry :3PP002: 3P* -10.748877033 Ry :3P 002: 3P -10.317329685 Ry ------- FeSe.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.826034 0.000000 14883.077029 14888.903063 :RTO002: 2 54.269168 0.000000 39112.289409 39166.558577 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 6.6145482 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0450416 :NTO002: TOTAL CHARGE IN SPHERE 2 = 31.6463332 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 120.00000 119.99730 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 6.6186461 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0442483 :OTO002: TOTAL CHARGE IN SPHERE 2 = 31.6464286 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 120.00000 120.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0010663 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000992 :DIS : CHARGE DISTANCE ( 0.0010663 for atom 1 spin 1) 0.0005828 :BIG check (qbig,qrms,qtot) 0.355D-03 0.535D-03 0.583D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 8.77564 DISTAN 0.0000725 :CHARG: CLM CHARGE TOTAL 3.20590 DISTAN 0.0002077 :REDuction and DMIX in Broyd: 1.0988 0.2000 :INFO : Dynamic rescale 0.542D+01 :INFO : Number of Memory Steps 8 Skipping 100 :INFO : Reduction 0.9915 Expected 0.0156 Next 0.1030 All 0.9898 :INFO : Bounds 0.511D-01 0.200D+00 0.971D+00 0.511D-01 :DIRM : MEMORY 8/8 RESCALE 5.417 RED 0.992 PRED 0.016 NEXT 0.103 :INFO : DMIXM and Projections 0.511D-01 0.103D+00 :DIRP : |BROYD|= 0.187D-02 |PRATT|= 0.116D-03 ANGLE= 29.4 DEGREES :DIRB : |BROYD|= 0.533D-02 |PRATT|= 0.639D-03 ANGLE= 41.9 DEGREES MSEC1 MIXING SCHEME WITH 0.051 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 6.6182821 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0443396 :CTO002: TOTAL CHARGE IN SPHERE 2 = 31.6465194 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 120.00000 120.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14812.661777 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 371.071 0.000 0.000 371.071 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 371.071 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 371.071000000 partial forces ------- FeSe.scf0 -------- --------- :ITE625:625. ITERATION --------- :NATO : 2 INDEPENDEND AND 4 TOTAL ATOMS IN UNITCELL SUBSTANCE: FeSe LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.12881 7.12881 10.43450 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 530.28024 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 80 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.31301E+00 :EFG001: EFG = 0.41294 *10**21 V / m**2 V20 TOT/SRF= 0.35762 -0.05184 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.20647 0.00000 0.00000 -0.20647 0.00000 0.00000 0.00000 -0.20647 0.00000 0.00000 -0.20647 0.00000 0.00000 0.00000 0.41294 0.00000 0.00000 0.41294 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 Se VCOUL-ZERO = 0.13084E+00 :EFG002: EFG = -4.14291 *10**21 V / m**2 V20 TOT/SRF= -3.58787 0.01030 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 2.07146 0.00000 0.00000 2.07146 0.00000 0.00000 0.00000 2.07146 0.00000 0.00000 2.07146 0.00000 0.00000 0.00000 -4.14291 0.00000 0.00000 -4.14291 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 1791.266 0.000 0.000 1791.266 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.5529516E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.5529516E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4436554E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4436554E-03 :DEN : DENSITY INTEGRALS = -6223.927669 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.66010 0.65274 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.42789 -0.66010 -0.76779 v5,v5c,v5x 0.17345 0.65274 -0.47929 :VZERY:v0,v0c,v0x -0.69295 0.00000 -0.69295 v5,v5c,v5x -0.69295 0.00000 -0.69295 :VZERX:v0,v0c,v0x 0.07552 0.75345 -0.67793 v5,v5c,v5x 0.07552 0.75345 -0.67793 ------- FeSe.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5700 E(BOTTOM)= -3.605 E(TOP)= -3.535 LOCAL ORBITAL :E2_0001: E( 2)= 0.2350 E(BOTTOM)= -0.010 E(TOP)= 0.480 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Se :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= 0.3000 APW+lo :E2_0002: E( 2)= -3.1250 E(BOTTOM)= -3.160 E(TOP)= -3.090 LOCAL ORBITAL :E0_0002: E( 0)= -1.0100 E(BOTTOM)= -1.550 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 551LOs: 54 RKM= 7.99 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5719898 -3.5719898 -3.5635188 -3.5635188 -3.5598386 :EIG00006: -3.5579581 -3.1216795 -3.1216201 -3.1211655 -3.1211445 :EIG00011: -3.1207581 -3.1207581 -3.1207102 -3.1207102 -3.1200483 :EIG00016: -3.1200050 -0.6605965 -0.5691735 -0.0391903 0.0778187 :EIG00021: 0.0945743 0.0945743 0.1499918 0.1592557 0.1592557 :EIG00026: 0.2833522 0.2863238 0.3279089 0.3439182 0.3439182 :EIG00031: 0.3769680 0.4276191 0.5276425 0.5276425 0.5881960 :EIG00036: 0.7356780 0.7979451 0.8920832 0.8920832 0.9150380 :EIG00041: 1.2867848 1.3449481 1.3578622 1.3700188 1.3755136 :EIG00046: 1.3789033 1.3789033 1.4301060 1.4678765 1.4678765 :EIG00051: 1.5871702 1.5871702 1.6774033 1.7094268 1.8902739 :EIG00056: 1.9660506 ******************************************************** :KPT : NUMBER OF K-POINTS: 819 ------- FeSe.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00022: 22 0.081909 0.146792 2.00000000 :BAN00023: 23 0.100250 0.157312 2.00000000 :BAN00024: 24 0.121018 0.179185 2.00000000 :BAN00025: 25 0.156254 0.239487 2.00000000 :BAN00026: 26 0.200955 0.287135 2.00000000 :BAN00027: 27 0.222004 0.299811 2.00000000 :BAN00028: 28 0.224197 0.327909 2.00000000 :BAN00029: 29 0.267728 0.357887 1.92501695 :BAN00030: 30 0.267745 0.357887 1.86151233 :BAN00031: 31 0.305179 0.453669 0.11769232 :BAN00032: 32 0.305444 0.454910 0.09577840 :BAN00033: 33 0.391858 0.527642 0.00000000 :BAN00034: 34 0.391858 0.527642 0.00000000 :BAN00035: 35 0.588196 0.851669 0.00000000 :BAN00036: 36 0.694923 0.862304 0.00000000 :BAN00037: 37 0.771292 0.970608 0.00000000 Energy to separate low and high energystates: -0.08919 :NLDA : NUMBER OF ELECTRONS = 60.000 :FLDA : F E R M I - ENERGY = 0.82847 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 60.000 :FER : F E R M I - ENERGY = 0.42234 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.045453 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3853 6.4398 6.1761 0.0345 2.1286 4.3112 0.0000 1.3621 1.2238 1.2407 2.3495 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0625 -0.6212 6.0476 -3.5350 0.0565 -0.6156 0.0065 -0.7517 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3228 0.0524 0.3922 0.1026 6.1196 0.2521 0.0281 0.1454 :VZZ001: EFG INSIDE SPHERE 1 = 0.504496 UP TO R = 2.38000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.646901 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.4031 2.187410.0433 0.0107 0.7445 1.4430 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: 1.2989 -0.5903 0.0148 -0.6846 9.9819 -3.1209 0.0002 -2.7265 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.1042 0.0794 2.1727 0.0998 0.0615 0.2121 0.0104 0.2507 :VZZ002: EFG INSIDE SPHERE 2 = -4.172776 UP TO R = 2.11000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 60.000000 :SUM : SUM OF EIGENVALUES = -103.144655621 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.0540723158 = 26.1643933903 sum_i Sigma_oo(i)*n(i)/2= 81.85641061 *n/2= 81.8733991348 :EORB -0.708428037872 ------- FeSe.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.462704042 Ry :2S 001: 2S -59.387064590 Ry :2PP001: 2P* -51.089220813 Ry :2P 001: 2P -50.171803396 Ry :3S 001: 3S -6.058182633 Ry 2.ATOM Se 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 1419.537 0.000 0.000 -1419.537 :1S 002: 1S -918.024945005 Ry :2S 002: 2S -117.290755836 Ry :2PP002: 2P* -105.138319423 Ry :2P 002: 2P -102.068942298 Ry :3S 002: 3S -14.904127869 Ry :3PP002: 3P* -10.748832313 Ry :3P 002: 3P -10.317284724 Ry ------- FeSe.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.826255 0.000000 14883.075895 14888.902149 :RTO002: 2 54.268337 0.000000 39112.288897 39166.557234 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 6.6152508 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0445201 :NTO002: TOTAL CHARGE IN SPHERE 2 = 31.6465032 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 120.00000 119.99730 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 6.6182821 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0443396 :OTO002: TOTAL CHARGE IN SPHERE 2 = 31.6465194 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 120.00000 120.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0012435 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000169 :DIS : CHARGE DISTANCE ( 0.0012435 for atom 1 spin 1) 0.0006302 :BIG check (qbig,qrms,qtot) 0.415D-03 0.622D-03 0.630D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 8.77616 DISTAN 0.0000318 :CHARG: CLM CHARGE TOTAL 3.20592 DISTAN 0.0002152 :REDuction and DMIX in Broyd: 1.0987 0.2000 :INFO : Dynamic rescale 0.561D+01 :INFO : Number of Memory Steps 8 Skipping 101 :INFO : Reduction 0.7954 Expected 0.1030 Next 0.6123 All 1.0212 :INFO : Bounds 0.500D-01 0.200D+00 0.163D+00 0.500D-01 :DIRM : MEMORY 8/8 RESCALE 5.606 RED 0.795 PRED 0.103 NEXT 0.612 :INFO : DMIXM and Projections 0.500D-01 0.612D+00 :DIRP : |BROYD|= 0.135D-02 |PRATT|= 0.513D-04 ANGLE= 89.5 DEGREES :DIRB : |BROYD|= 0.244D-02 |PRATT|= 0.640D-03 ANGLE= 73.7 DEGREES MSEC1 MIXING SCHEME WITH 0.050 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 6.6184014 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0443230 :CTO002: TOTAL CHARGE IN SPHERE 2 = 31.6464763 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 120.00000 120.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14812.661606 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 371.729 0.000 0.000 371.729 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 371.729 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 371.729000000 partial forces ------- FeSe.scf0 -------- --------- :ITE626:626. ITERATION --------- :NATO : 2 INDEPENDEND AND 4 TOTAL ATOMS IN UNITCELL SUBSTANCE: FeSe LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.12881 7.12881 10.43450 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 530.28024 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 80 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.31304E+00 :EFG001: EFG = 0.44083 *10**21 V / m**2 V20 TOT/SRF= 0.38177 -0.05174 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.22041 0.00000 0.00000 -0.22041 0.00000 0.00000 0.00000 -0.22041 0.00000 0.00000 -0.22041 0.00000 0.00000 0.00000 0.44083 0.00000 0.00000 0.44083 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 Se VCOUL-ZERO = 0.13083E+00 :EFG002: EFG = -4.12827 *10**21 V / m**2 V20 TOT/SRF= -3.57519 0.01030 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 2.06414 0.00000 0.00000 2.06414 0.00000 0.00000 0.00000 2.06414 0.00000 0.00000 2.06414 0.00000 0.00000 0.00000 -4.12827 0.00000 0.00000 -4.12827 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 1791.358 0.000 0.000 1791.358 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.5517119E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.5517119E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4438232E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4438232E-03 :DEN : DENSITY INTEGRALS = -6223.925088 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.66005 0.65271 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.42788 -0.66005 -0.76783 v5,v5c,v5x 0.17343 0.65271 -0.47928 :VZERY:v0,v0c,v0x -0.69295 0.00000 -0.69295 v5,v5c,v5x -0.69295 0.00000 -0.69295 :VZERX:v0,v0c,v0x 0.07552 0.75347 -0.67795 v5,v5c,v5x 0.07552 0.75347 -0.67795 ------- FeSe.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5725 E(BOTTOM)= -3.610 E(TOP)= -3.535 LOCAL ORBITAL :E2_0001: E( 2)= 0.2350 E(BOTTOM)= -0.010 E(TOP)= 0.480 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Se :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= 0.3000 APW+lo :E2_0002: E( 2)= -3.1250 E(BOTTOM)= -3.160 E(TOP)= -3.090 LOCAL ORBITAL :E0_0002: E( 0)= -1.0100 E(BOTTOM)= -1.550 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 551LOs: 54 RKM= 7.99 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5719832 -3.5719832 -3.5635073 -3.5635073 -3.5599154 :EIG00006: -3.5580339 -3.1216989 -3.1216394 -3.1211845 -3.1211634 :EIG00011: -3.1207789 -3.1207789 -3.1207310 -3.1207310 -3.1200694 :EIG00016: -3.1200261 -0.6606026 -0.5691816 -0.0391974 0.0778305 :EIG00021: 0.0945551 0.0945551 0.1500116 0.1592451 0.1592451 :EIG00026: 0.2833004 0.2862772 0.3279263 0.3438891 0.3438891 :EIG00031: 0.3769867 0.4276118 0.5276187 0.5276187 0.5882001 :EIG00036: 0.7356877 0.7979190 0.8920866 0.8920866 0.9150093 :EIG00041: 1.2867647 1.3449362 1.3578518 1.3700097 1.3755131 :EIG00046: 1.3789086 1.3789086 1.4300997 1.4678652 1.4678652 :EIG00051: 1.5871605 1.5871605 1.6774399 1.7094168 1.8902978 :EIG00056: 1.9660461 ******************************************************** :KPT : NUMBER OF K-POINTS: 819 ------- FeSe.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00022: 22 0.081891 0.146788 2.00000000 :BAN00023: 23 0.100240 0.157330 2.00000000 :BAN00024: 24 0.121010 0.179174 2.00000000 :BAN00025: 25 0.156244 0.239489 2.00000000 :BAN00026: 26 0.200934 0.287083 2.00000000 :BAN00027: 27 0.222010 0.299769 2.00000000 :BAN00028: 28 0.224180 0.327926 2.00000000 :BAN00029: 29 0.267711 0.357861 1.92505950 :BAN00030: 30 0.267714 0.357861 1.86151433 :BAN00031: 31 0.305144 0.453651 0.11769083 :BAN00032: 32 0.305409 0.454892 0.09574534 :BAN00033: 33 0.391839 0.527619 0.00000000 :BAN00034: 34 0.391839 0.527619 0.00000000 :BAN00035: 35 0.588200 0.851659 0.00000000 :BAN00036: 36 0.694918 0.862298 0.00000000 :BAN00037: 37 0.771287 0.970605 0.00000000 Energy to separate low and high energystates: -0.08920 :NLDA : NUMBER OF ELECTRONS = 60.000 :FLDA : F E R M I - ENERGY = 0.82846 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 60.000 :FER : F E R M I - ENERGY = 0.42216 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.046229 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3852 6.4398 6.1769 0.0345 2.1286 4.3112 0.0000 1.3644 1.2230 1.2414 2.3482 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0625 -0.6212 6.0476 -3.5350 0.0565 -0.6156 0.0065 -0.7518 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3227 0.0523 0.3922 0.1025 6.1204 0.2521 0.0281 0.1456 :VZZ001: EFG INSIDE SPHERE 1 = 0.443902 UP TO R = 2.38000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.646548 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.4031 2.187110.0433 0.0107 0.7443 1.4428 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: 1.2989 -0.5903 0.0148 -0.6846 9.9819 -3.1209 0.0002 -2.7266 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.1042 0.0796 2.1723 0.0999 0.0615 0.2121 0.0104 0.2507 :VZZ002: EFG INSIDE SPHERE 2 = -4.168305 UP TO R = 2.11000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 60.000000 :SUM : SUM OF EIGENVALUES = -103.145137613 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.0359252644 = 26.1617410205 sum_i Sigma_oo(i)*n(i)/2= 81.8396418403 *n/2= 81.8789130635 :EORB -0.711906138112 ------- FeSe.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.462729537 Ry :2S 001: 2S -59.387097639 Ry :2PP001: 2P* -51.089253478 Ry :2P 001: 2P -50.171836094 Ry :3S 001: 3S -6.058208086 Ry 2.ATOM Se 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 1419.734 0.000 0.000 -1419.734 :1S 002: 1S -918.024979441 Ry :2S 002: 2S -117.290779661 Ry :2PP002: 2P* -105.138344617 Ry :2P 002: 2P -102.068967292 Ry :3S 002: 3S -14.904148518 Ry :3PP002: 3P* -10.748853021 Ry :3P 002: 3P -10.317305440 Ry ------- FeSe.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.825731 0.000000 14883.075432 14888.901162 :RTO002: 2 54.269124 0.000000 39112.288731 39166.557855 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 6.6144050 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0452960 :NTO002: TOTAL CHARGE IN SPHERE 2 = 31.6461503 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 120.00000 119.99730 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 6.6184014 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0443230 :OTO002: TOTAL CHARGE IN SPHERE 2 = 31.6464763 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 120.00000 120.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0008850 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0003086 :DIS : CHARGE DISTANCE ( 0.0008850 for atom 1 spin 1) 0.0005968 :BIG check (qbig,qrms,qtot) 0.295D-03 0.469D-03 0.597D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 8.77595 DISTAN 0.0000797 :CHARG: CLM CHARGE TOTAL 3.20591 DISTAN 0.0002089 :REDuction and DMIX in Broyd: 1.0988 0.2000 :INFO : Dynamic rescale 0.558D+01 :INFO : Number of Memory Steps 8 Skipping 102 :INFO : Reduction 1.9009 Expected 0.6123 Next 0.4050 All 0.9881 :INFO : Bounds 0.506D-01 0.200D+00 0.247D+00 0.506D-01 :DIRM : MEMORY 8/8 RESCALE 5.584 RED 1.901 PRED 0.612 NEXT 0.405 :INFO : DMIXM and Projections 0.506D-01 0.405D+00 :DIRP : |BROYD|= 0.471D-03 |PRATT|= 0.130D-03 ANGLE= 105.3 DEGREES :DIRB : |BROYD|= 0.116D-02 |PRATT|= 0.640D-03 ANGLE= 43.3 DEGREES MSEC1 MIXING SCHEME WITH 0.051 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 6.6183456 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0443523 :CTO002: TOTAL CHARGE IN SPHERE 2 = 31.6464749 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 120.00000 120.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14812.664578 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 371.624 0.000 0.000 371.624 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 371.624 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 371.624000000 partial forces ------- FeSe.scf0 -------- --------- :ITE627:627. ITERATION --------- :NATO : 2 INDEPENDEND AND 4 TOTAL ATOMS IN UNITCELL SUBSTANCE: FeSe LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.12881 7.12881 10.43450 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 530.28024 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 80 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.31303E+00 :EFG001: EFG = 0.43088 *10**21 V / m**2 V20 TOT/SRF= 0.37315 -0.05177 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.21544 0.00000 0.00000 -0.21544 0.00000 0.00000 0.00000 -0.21544 0.00000 0.00000 -0.21544 0.00000 0.00000 0.00000 0.43088 0.00000 0.00000 0.43088 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 Se VCOUL-ZERO = 0.13083E+00 :EFG002: EFG = -4.12040 *10**21 V / m**2 V20 TOT/SRF= -3.56837 0.01030 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 2.06020 0.00000 0.00000 2.06020 0.00000 0.00000 0.00000 2.06020 0.00000 0.00000 2.06020 0.00000 0.00000 0.00000 -4.12040 0.00000 0.00000 -4.12040 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 1791.878 0.000 0.000 1791.878 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.5517408E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.5517408E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4438355E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4438355E-03 :DEN : DENSITY INTEGRALS = -6223.927742 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.66005 0.65271 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.42788 -0.66005 -0.76783 v5,v5c,v5x 0.17343 0.65271 -0.47928 :VZERY:v0,v0c,v0x -0.69294 0.00000 -0.69294 v5,v5c,v5x -0.69294 0.00000 -0.69294 :VZERX:v0,v0c,v0x 0.07551 0.75346 -0.67795 v5,v5c,v5x 0.07551 0.75346 -0.67795 ------- FeSe.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5675 E(BOTTOM)= -3.605 E(TOP)= -3.530 LOCAL ORBITAL :E2_0001: E( 2)= 0.2350 E(BOTTOM)= -0.010 E(TOP)= 0.480 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Se :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= 0.3000 APW+lo :E2_0002: E( 2)= -3.1250 E(BOTTOM)= -3.160 E(TOP)= -3.090 LOCAL ORBITAL :E0_0002: E( 0)= -1.0100 E(BOTTOM)= -1.550 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 551LOs: 54 RKM= 7.99 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5719570 -3.5719570 -3.5634912 -3.5634912 -3.5598498 :EIG00006: -3.5579704 -3.1216936 -3.1216343 -3.1211791 -3.1211581 :EIG00011: -3.1207748 -3.1207748 -3.1207269 -3.1207269 -3.1200656 :EIG00016: -3.1200223 -0.6606030 -0.5691819 -0.0391908 0.0778373 :EIG00021: 0.0945760 0.0945760 0.1500257 0.1592543 0.1592543 :EIG00026: 0.2833484 0.2863191 0.3279448 0.3439227 0.3439227 :EIG00031: 0.3770060 0.4276170 0.5276395 0.5276395 0.5882012 :EIG00036: 0.7356962 0.7979353 0.8920874 0.8920874 0.9150190 :EIG00041: 1.2867733 1.3449416 1.3578546 1.3700114 1.3755153 :EIG00046: 1.3789085 1.3789085 1.4300979 1.4678676 1.4678676 :EIG00051: 1.5871651 1.5871651 1.6774468 1.7094244 1.8903010 :EIG00056: 1.9660526 ******************************************************** :KPT : NUMBER OF K-POINTS: 819 ------- FeSe.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00022: 22 0.081910 0.146793 2.00000000 :BAN00023: 23 0.100258 0.157345 2.00000000 :BAN00024: 24 0.121025 0.179186 2.00000000 :BAN00025: 25 0.156252 0.239512 2.00000000 :BAN00026: 26 0.200966 0.287131 2.00000000 :BAN00027: 27 0.222026 0.299805 2.00000000 :BAN00028: 28 0.224208 0.327945 2.00000000 :BAN00029: 29 0.267745 0.357891 1.92504577 :BAN00030: 30 0.267754 0.357891 1.86148476 :BAN00031: 31 0.305187 0.453671 0.11769818 :BAN00032: 32 0.305452 0.454912 0.09577128 :BAN00033: 33 0.391873 0.527640 0.00000000 :BAN00034: 34 0.391873 0.527640 0.00000000 :BAN00035: 35 0.588201 0.851664 0.00000000 :BAN00036: 36 0.694932 0.862303 0.00000000 :BAN00037: 37 0.771293 0.970612 0.00000000 Energy to separate low and high energystates: -0.08919 :NLDA : NUMBER OF ELECTRONS = 60.000 :FLDA : F E R M I - ENERGY = 0.82848 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 60.000 :FER : F E R M I - ENERGY = 0.42218 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.046063 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3852 6.4399 6.1767 0.0345 2.1287 4.3112 0.0000 1.3643 1.2231 1.2415 2.3479 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0625 -0.6212 6.0476 -3.5350 0.0565 -0.6156 0.0065 -0.7517 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3227 0.0523 0.3922 0.1025 6.1202 0.2521 0.0281 0.1456 :VZZ001: EFG INSIDE SPHERE 1 = 0.456145 UP TO R = 2.38000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.646629 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.4031 2.187210.0433 0.0107 0.7444 1.4428 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: 1.2989 -0.5903 0.0148 -0.6845 9.9819 -3.1209 0.0002 -2.7260 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.1042 0.0797 2.1724 0.0999 0.0615 0.2122 0.0104 0.2507 :VZZ002: EFG INSIDE SPHERE 2 = -4.169042 UP TO R = 2.11000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 60.000000 :SUM : SUM OF EIGENVALUES = -103.144154614 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.0359252644 = 26.1617410205 sum_i Sigma_oo(i)*n(i)/2= 81.8396418403 *n/2= 81.8789130635 :EORB -0.711906138112 ------- FeSe.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.462675675 Ry :2S 001: 2S -59.387038696 Ry :2PP001: 2P* -51.089194913 Ry :2P 001: 2P -50.171777502 Ry :3S 001: 3S -6.058163611 Ry 2.ATOM Se 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 1420.083 0.000 0.000 -1420.083 :1S 002: 1S -918.024967308 Ry :2S 002: 2S -117.290768895 Ry :2PP002: 2P* -105.138333516 Ry :2P 002: 2P -102.068956238 Ry :3S 002: 3S -14.904143767 Ry :3PP002: 3P* -10.748848302 Ry :3P 002: 3P -10.317300849 Ry ------- FeSe.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.825722 0.000000 14883.075200 14888.900921 :RTO002: 2 54.269165 0.000000 39112.288298 39166.557463 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 6.6145742 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0451306 :NTO002: TOTAL CHARGE IN SPHERE 2 = 31.6462310 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 120.00000 119.99730 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 6.6183456 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0443523 :OTO002: TOTAL CHARGE IN SPHERE 2 = 31.6464749 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 120.00000 120.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0026115 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0002316 :DIS : CHARGE DISTANCE ( 0.0026115 for atom 1 spin 1) 0.0014215 :BIG check (qbig,qrms,qtot) 0.871D-03 0.131D-02 0.142D-02 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 8.77605 DISTAN 0.0000945 :CHARG: CLM CHARGE TOTAL 3.20591 DISTAN 0.0005000 :REDuction and DMIX in Broyd: 1.0972 0.2000 :INFO : Dynamic rescale 0.574D+01 :INFO : Number of Memory Steps 8 Skipping 103 :INFO : Reduction 1.8887 Expected 0.4050 Next 0.0543 All 2.3538 :INFO : Bounds 0.253D-01 0.200D+00 0.184D+01 0.253D-01 :DIRM : MEMORY 8/8 RESCALE 5.742 RED 1.889 PRED 0.405 NEXT 0.054 :INFO : DMIXM and Projections 0.253D-01 0.543D-01 :DIRP : |BROYD|= 0.177D-02 |PRATT|= 0.791D-04 ANGLE= 66.1 DEGREES :DIRB : |BROYD|= 0.221D-02 |PRATT|= 0.754D-03 ANGLE= 102.3 DEGREES MSEC1 MIXING SCHEME WITH 0.025 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 6.6182862 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0443314 :CTO002: TOTAL CHARGE IN SPHERE 2 = 31.6465255 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 120.00000 120.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14812.664618 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 371.795 0.000 0.000 371.795 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 371.795 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 371.795000000 partial forces ------- FeSe.scf0 -------- --------- :ITE628:628. ITERATION --------- :NATO : 2 INDEPENDEND AND 4 TOTAL ATOMS IN UNITCELL SUBSTANCE: FeSe LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.12881 7.12881 10.43450 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 530.28024 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 80 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.31301E+00 :EFG001: EFG = 0.41469 *10**21 V / m**2 V20 TOT/SRF= 0.35913 -0.05183 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.20735 0.00000 0.00000 -0.20735 0.00000 0.00000 0.00000 -0.20735 0.00000 0.00000 -0.20735 0.00000 0.00000 0.00000 0.41469 0.00000 0.00000 0.41469 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 Se VCOUL-ZERO = 0.13084E+00 :EFG002: EFG = -4.14848 *10**21 V / m**2 V20 TOT/SRF= -3.59269 0.01030 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 2.07424 0.00000 0.00000 2.07424 0.00000 0.00000 0.00000 2.07424 0.00000 0.00000 2.07424 0.00000 0.00000 0.00000 -4.14848 0.00000 0.00000 -4.14848 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 1790.900 0.000 0.000 1790.900 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.5530875E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.5530875E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4436291E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4436291E-03 :DEN : DENSITY INTEGRALS = -6223.926822 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.66010 0.65274 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.42788 -0.66010 -0.76778 v5,v5c,v5x 0.17345 0.65274 -0.47929 :VZERY:v0,v0c,v0x -0.69295 0.00000 -0.69295 v5,v5c,v5x -0.69295 0.00000 -0.69295 :VZERX:v0,v0c,v0x 0.07553 0.75346 -0.67793 v5,v5c,v5x 0.07553 0.75346 -0.67793 ------- FeSe.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5725 E(BOTTOM)= -3.610 E(TOP)= -3.535 LOCAL ORBITAL :E2_0001: E( 2)= 0.2350 E(BOTTOM)= -0.010 E(TOP)= 0.480 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Se :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= 0.3000 APW+lo :E2_0002: E( 2)= -3.1250 E(BOTTOM)= -3.160 E(TOP)= -3.090 LOCAL ORBITAL :E0_0002: E( 0)= -1.0100 E(BOTTOM)= -1.550 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 551LOs: 54 RKM= 7.99 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5719985 -3.5719985 -3.5635225 -3.5635225 -3.5598574 :EIG00006: -3.5579758 -3.1216802 -3.1216207 -3.1211664 -3.1211453 :EIG00011: -3.1207581 -3.1207581 -3.1207102 -3.1207102 -3.1200482 :EIG00016: -3.1200048 -0.6605955 -0.5691724 -0.0391924 0.0778160 :EIG00021: 0.0945680 0.0945680 0.1499859 0.1592532 0.1592532 :EIG00026: 0.2833373 0.2863107 0.3279016 0.3439075 0.3439075 :EIG00031: 0.3769601 0.4276170 0.5276360 0.5276360 0.5881951 :EIG00036: 0.7356741 0.7979407 0.8920827 0.8920827 0.9150366 :EIG00041: 1.2867824 1.3449463 1.3578619 1.3700189 1.3755122 :EIG00046: 1.3789036 1.3789036 1.4301076 1.4678761 1.4678761 :EIG00051: 1.5871685 1.5871685 1.6773952 1.7094246 1.8902694 :EIG00056: 1.9660485 ******************************************************** :KPT : NUMBER OF K-POINTS: 819 ------- FeSe.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00022: 22 0.081904 0.146790 2.00000000 :BAN00023: 23 0.100246 0.157306 2.00000000 :BAN00024: 24 0.121014 0.179182 2.00000000 :BAN00025: 25 0.156251 0.239479 2.00000000 :BAN00026: 26 0.200945 0.287120 2.00000000 :BAN00027: 27 0.221998 0.299800 2.00000000 :BAN00028: 28 0.224188 0.327902 2.00000000 :BAN00029: 29 0.267717 0.357877 1.92501950 :BAN00030: 30 0.267732 0.357877 1.86152172 :BAN00031: 31 0.305165 0.453663 0.11768858 :BAN00032: 32 0.305430 0.454904 0.09577019 :BAN00033: 33 0.391846 0.527636 0.00000000 :BAN00034: 34 0.391846 0.527636 0.00000000 :BAN00035: 35 0.588195 0.851668 0.00000000 :BAN00036: 36 0.694918 0.862302 0.00000000 :BAN00037: 37 0.771290 0.970606 0.00000000 Energy to separate low and high energystates: -0.08919 :NLDA : NUMBER OF ELECTRONS = 60.000 :FLDA : F E R M I - ENERGY = 0.82846 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 60.000 :FER : F E R M I - ENERGY = 0.42216 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.046226 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3852 6.4398 6.1769 0.0345 2.1286 4.3112 0.0000 1.3642 1.2232 1.2415 2.3479 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0625 -0.6212 6.0476 -3.5350 0.0565 -0.6156 0.0065 -0.7517 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3227 0.0523 0.3922 0.1025 6.1204 0.2521 0.0281 0.1456 :VZZ001: EFG INSIDE SPHERE 1 = 0.464791 UP TO R = 2.38000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.646527 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.4031 2.187110.0433 0.0107 0.7443 1.4427 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: 1.2989 -0.5903 0.0148 -0.6846 9.9819 -3.1209 0.0002 -2.7268 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.1042 0.0796 2.1723 0.0999 0.0615 0.2121 0.0104 0.2507 :VZZ002: EFG INSIDE SPHERE 2 = -4.167187 UP TO R = 2.11000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 60.000000 :SUM : SUM OF EIGENVALUES = -103.144462472 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.0359252644 = 26.1617410205 sum_i Sigma_oo(i)*n(i)/2= 81.8396418403 *n/2= 81.8789130635 :EORB -0.711906138112 ------- FeSe.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.462723970 Ry :2S 001: 2S -59.387085648 Ry :2PP001: 2P* -51.089241784 Ry :2P 001: 2P -50.171824372 Ry :3S 001: 3S -6.058197739 Ry 2.ATOM Se 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 1419.287 0.000 0.000 -1419.287 :1S 002: 1S -918.024947200 Ry :2S 002: 2S -117.290758708 Ry :2PP002: 2P* -105.138322285 Ry :2P 002: 2P -102.068945162 Ry :3S 002: 3S -14.904128217 Ry :3PP002: 3P* -10.748832636 Ry :3P 002: 3P -10.317284985 Ry ------- FeSe.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.825828 0.000000 14883.076036 14888.901863 :RTO002: 2 54.268940 0.000000 39112.289146 39166.558086 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 6.6144518 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0452935 :NTO002: TOTAL CHARGE IN SPHERE 2 = 31.6461293 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 120.00000 119.99730 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 6.6182862 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0443314 :OTO002: TOTAL CHARGE IN SPHERE 2 = 31.6465255 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 120.00000 120.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0008065 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0003735 :DIS : CHARGE DISTANCE ( 0.0008065 for atom 1 spin 1) 0.0005900 :BIG check (qbig,qrms,qtot) 0.269D-03 0.444D-03 0.590D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 8.77613 DISTAN 0.0000844 :CHARG: CLM CHARGE TOTAL 3.20592 DISTAN 0.0001902 :REDuction and DMIX in Broyd: 1.0988 0.2000 :INFO : Dynamic rescale 0.565D+01 :INFO : Number of Memory Steps 8 Skipping 104 :INFO : Reduction 0.6863 Expected 0.0543 Next 0.1303 All 0.3894 :INFO : Bounds 0.506D-01 0.200D+00 0.768D+00 0.506D-01 :DIRM : MEMORY 8/8 RESCALE 5.648 RED 0.686 PRED 0.054 NEXT 0.130 :INFO : DMIXM and Projections 0.506D-01 0.130D+00 :DIRP : |BROYD|= 0.335D-03 |PRATT|= 0.139D-03 ANGLE= 71.5 DEGREES :DIRB : |BROYD|= 0.445D-03 |PRATT|= 0.587D-03 ANGLE= 89.0 DEGREES MSEC1 MIXING SCHEME WITH 0.051 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 6.6182922 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0443364 :CTO002: TOTAL CHARGE IN SPHERE 2 = 31.6465175 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 120.00000 120.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14812.664580 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 371.613 0.000 0.000 371.613 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 371.613 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 371.613000000 partial forces ------- FeSe.scf0 -------- --------- :ITE629:629. ITERATION --------- :NATO : 2 INDEPENDEND AND 4 TOTAL ATOMS IN UNITCELL SUBSTANCE: FeSe LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.12881 7.12881 10.43450 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 530.28024 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 80 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.31302E+00 :EFG001: EFG = 0.41859 *10**21 V / m**2 V20 TOT/SRF= 0.36251 -0.05182 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.20930 0.00000 0.00000 -0.20930 0.00000 0.00000 0.00000 -0.20930 0.00000 0.00000 -0.20930 0.00000 0.00000 0.00000 0.41859 0.00000 0.00000 0.41859 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 Se VCOUL-ZERO = 0.13084E+00 :EFG002: EFG = -4.14329 *10**21 V / m**2 V20 TOT/SRF= -3.58820 0.01030 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 2.07165 0.00000 0.00000 2.07165 0.00000 0.00000 0.00000 2.07165 0.00000 0.00000 2.07165 0.00000 0.00000 0.00000 -4.14329 0.00000 0.00000 -4.14329 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 1790.982 0.000 0.000 1790.982 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.5528140E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.5528140E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4436692E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4436692E-03 :DEN : DENSITY INTEGRALS = -6223.927004 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.66009 0.65273 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.42788 -0.66009 -0.76779 v5,v5c,v5x 0.17345 0.65273 -0.47928 :VZERY:v0,v0c,v0x -0.69295 0.00000 -0.69295 v5,v5c,v5x -0.69295 0.00000 -0.69295 :VZERX:v0,v0c,v0x 0.07552 0.75346 -0.67793 v5,v5c,v5x 0.07552 0.75346 -0.67793 ------- FeSe.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5725 E(BOTTOM)= -3.610 E(TOP)= -3.535 LOCAL ORBITAL :E2_0001: E( 2)= 0.2350 E(BOTTOM)= -0.010 E(TOP)= 0.480 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Se :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= 0.3000 APW+lo :E2_0002: E( 2)= -3.1250 E(BOTTOM)= -3.160 E(TOP)= -3.090 LOCAL ORBITAL :E0_0002: E( 0)= -1.0100 E(BOTTOM)= -1.550 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 551LOs: 54 RKM= 7.99 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5719893 -3.5719893 -3.5635133 -3.5635133 -3.5598570 :EIG00006: -3.5579755 -3.1216825 -3.1216231 -3.1211686 -3.1211475 :EIG00011: -3.1207610 -3.1207610 -3.1207132 -3.1207132 -3.1200512 :EIG00016: -3.1200079 -0.6605965 -0.5691738 -0.0391923 0.0778209 :EIG00021: 0.0945694 0.0945694 0.1499948 0.1592535 0.1592535 :EIG00026: 0.2833382 0.2863110 0.3279112 0.3439099 0.3439099 :EIG00031: 0.3769701 0.4276165 0.5276363 0.5276363 0.5881964 :EIG00036: 0.7356789 0.7979388 0.8920835 0.8920835 0.9150324 :EIG00041: 1.2867799 1.3449446 1.3578602 1.3700172 1.3755123 :EIG00046: 1.3789049 1.3789049 1.4301059 1.4678740 1.4678740 :EIG00051: 1.5871673 1.5871673 1.6774048 1.7094244 1.8902755 :EIG00056: 1.9660491 ******************************************************** :KPT : NUMBER OF K-POINTS: 819 ------- FeSe.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00022: 22 0.081905 0.146791 2.00000000 :BAN00023: 23 0.100249 0.157314 2.00000000 :BAN00024: 24 0.121016 0.179183 2.00000000 :BAN00025: 25 0.156252 0.239486 2.00000000 :BAN00026: 26 0.200949 0.287121 2.00000000 :BAN00027: 27 0.222004 0.299799 2.00000000 :BAN00028: 28 0.224191 0.327911 2.00000000 :BAN00029: 29 0.267722 0.357880 1.92502623 :BAN00030: 30 0.267736 0.357880 1.86151409 :BAN00031: 31 0.305169 0.453664 0.11769034 :BAN00032: 32 0.305434 0.454905 0.09576934 :BAN00033: 33 0.391851 0.527636 0.00000000 :BAN00034: 34 0.391851 0.527636 0.00000000 :BAN00035: 35 0.588196 0.851667 0.00000000 :BAN00036: 36 0.694920 0.862301 0.00000000 :BAN00037: 37 0.771290 0.970607 0.00000000 Energy to separate low and high energystates: -0.08919 :NLDA : NUMBER OF ELECTRONS = 60.000 :FLDA : F E R M I - ENERGY = 0.82847 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 60.000 :FER : F E R M I - ENERGY = 0.42216 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.046191 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3852 6.4398 6.1769 0.0345 2.1286 4.3112 0.0000 1.3643 1.2232 1.2415 2.3479 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0625 -0.6212 6.0476 -3.5350 0.0565 -0.6156 0.0065 -0.7517 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3227 0.0523 0.3922 0.1025 6.1204 0.2521 0.0281 0.1456 :VZZ001: EFG INSIDE SPHERE 1 = 0.462365 UP TO R = 2.38000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.646546 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.4031 2.187110.0433 0.0107 0.7443 1.4428 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: 1.2989 -0.5903 0.0148 -0.6846 9.9819 -3.1209 0.0002 -2.7268 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.1042 0.0796 2.1723 0.0999 0.0615 0.2121 0.0104 0.2507 :VZZ002: EFG INSIDE SPHERE 2 = -4.167591 UP TO R = 2.11000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 60.000000 :SUM : SUM OF EIGENVALUES = -103.144382117 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.0359252644 = 26.1617410205 sum_i Sigma_oo(i)*n(i)/2= 81.8396418403 *n/2= 81.8789130635 :EORB -0.711906138112 ------- FeSe.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.462714389 Ry :2S 001: 2S -59.387076705 Ry :2PP001: 2P* -51.089232818 Ry :2P 001: 2P -50.171815409 Ry :3S 001: 3S -6.058191366 Ry 2.ATOM Se 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 1419.378 0.000 0.000 -1419.378 :1S 002: 1S -918.024951371 Ry :2S 002: 2S -117.290760876 Ry :2PP002: 2P* -105.138324680 Ry :2P 002: 2P -102.068947523 Ry :3S 002: 3S -14.904130940 Ry :3PP002: 3P* -10.748835383 Ry :3P 002: 3P -10.317287761 Ry ------- FeSe.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.825803 0.000000 14883.075844 14888.901647 :RTO002: 2 54.268956 0.000000 39112.289020 39166.557976 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 6.6144834 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0452587 :NTO002: TOTAL CHARGE IN SPHERE 2 = 31.6461483 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 120.00000 119.99730 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 6.6182922 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0443364 :OTO002: TOTAL CHARGE IN SPHERE 2 = 31.6465175 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 120.00000 120.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0007788 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0003478 :DIS : CHARGE DISTANCE ( 0.0007788 for atom 1 spin 1) 0.0005633 :BIG check (qbig,qrms,qtot) 0.260D-03 0.426D-03 0.563D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 8.77610 DISTAN 0.0000807 :CHARG: CLM CHARGE TOTAL 3.20592 DISTAN 0.0001866 :REDuction and DMIX in Broyd: 1.0989 0.2000 :INFO : Dynamic rescale 0.557D+01 :INFO : Number of Memory Steps 8 Skipping 105 :INFO : Reduction 0.9687 Expected 0.1303 Next 0.0784 All 0.9797 :INFO : Bounds 0.517D-01 0.200D+00 0.127D+01 0.517D-01 :DIRM : MEMORY 8/8 RESCALE 5.569 RED 0.969 PRED 0.130 NEXT 0.078 :INFO : DMIXM and Projections 0.517D-01 0.784D-01 :DIRP : |BROYD|= 0.302D-03 |PRATT|= 0.134D-03 ANGLE= 102.1 DEGREES :DIRB : |BROYD|= 0.497D-03 |PRATT|= 0.587D-03 ANGLE= 92.0 DEGREES MSEC1 MIXING SCHEME WITH 0.052 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 6.6182330 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0443642 :CTO002: TOTAL CHARGE IN SPHERE 2 = 31.6465193 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 120.00000 120.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14812.664572 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 371.604 0.000 0.000 371.604 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 371.604 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 371.604000000 partial forces ------- FeSe.scf0 -------- --------- :ITE630:630. ITERATION --------- :NATO : 2 INDEPENDEND AND 4 TOTAL ATOMS IN UNITCELL SUBSTANCE: FeSe LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.12881 7.12881 10.43450 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 530.28024 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 80 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.31303E+00 :EFG001: EFG = 0.41629 *10**21 V / m**2 V20 TOT/SRF= 0.36052 -0.05181 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.20815 0.00000 0.00000 -0.20815 0.00000 0.00000 0.00000 -0.20815 0.00000 0.00000 -0.20815 0.00000 0.00000 0.00000 0.41629 0.00000 0.00000 0.41629 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 Se VCOUL-ZERO = 0.13083E+00 :EFG002: EFG = -4.14755 *10**21 V / m**2 V20 TOT/SRF= -3.59188 0.01030 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 2.07377 0.00000 0.00000 2.07377 0.00000 0.00000 0.00000 2.07377 0.00000 0.00000 2.07377 0.00000 0.00000 0.00000 -4.14755 0.00000 0.00000 -4.14755 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 1790.221 0.000 0.000 1790.221 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.5530701E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.5530701E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4436297E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4436297E-03 :DEN : DENSITY INTEGRALS = -6223.927929 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.66006 0.65271 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.42784 -0.66006 -0.76778 v5,v5c,v5x 0.17343 0.65271 -0.47928 :VZERY:v0,v0c,v0x -0.69294 0.00000 -0.69294 v5,v5c,v5x -0.69294 0.00000 -0.69294 :VZERX:v0,v0c,v0x 0.07552 0.75345 -0.67793 v5,v5c,v5x 0.07552 0.75345 -0.67793 ------- FeSe.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5700 E(BOTTOM)= -3.605 E(TOP)= -3.535 LOCAL ORBITAL :E2_0001: E( 2)= 0.2350 E(BOTTOM)= -0.010 E(TOP)= 0.480 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Se :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= 0.3000 APW+lo :E2_0002: E( 2)= -3.1250 E(BOTTOM)= -3.160 E(TOP)= -3.090 LOCAL ORBITAL :E0_0002: E( 0)= -1.0100 E(BOTTOM)= -1.550 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 551LOs: 54 RKM= 7.99 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5719818 -3.5719818 -3.5635109 -3.5635109 -3.5598483 :EIG00006: -3.5579678 -3.1216787 -3.1216193 -3.1211649 -3.1211438 :EIG00011: -3.1207568 -3.1207568 -3.1207089 -3.1207089 -3.1200469 :EIG00016: -3.1200036 -0.6605963 -0.5691738 -0.0391923 0.0778260 :EIG00021: 0.0945755 0.0945755 0.1500040 0.1592557 0.1592557 :EIG00026: 0.2833478 0.2863173 0.3279208 0.3439179 0.3439179 :EIG00031: 0.3769789 0.4276115 0.5276380 0.5276380 0.5881955 :EIG00036: 0.7356813 0.7979407 0.8920832 0.8920832 0.9150339 :EIG00041: 1.2867766 1.3449397 1.3578584 1.3700153 1.3755082 :EIG00046: 1.3789084 1.3789084 1.4301066 1.4678698 1.4678698 :EIG00051: 1.5871621 1.5871621 1.6773929 1.7094246 1.8902686 :EIG00056: 1.9660489 ******************************************************** :KPT : NUMBER OF K-POINTS: 819 ------- FeSe.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00022: 22 0.081910 0.146794 2.00000000 :BAN00023: 23 0.100254 0.157324 2.00000000 :BAN00024: 24 0.121022 0.179187 2.00000000 :BAN00025: 25 0.156254 0.239495 2.00000000 :BAN00026: 26 0.200957 0.287131 2.00000000 :BAN00027: 27 0.222012 0.299803 2.00000000 :BAN00028: 28 0.224200 0.327921 2.00000000 :BAN00029: 29 0.267732 0.357888 1.92502893 :BAN00030: 30 0.267746 0.357888 1.86150095 :BAN00031: 31 0.305180 0.453667 0.11769556 :BAN00032: 32 0.305444 0.454908 0.09577456 :BAN00033: 33 0.391859 0.527638 0.00000000 :BAN00034: 34 0.391859 0.527638 0.00000000 :BAN00035: 35 0.588195 0.851670 0.00000000 :BAN00036: 36 0.694918 0.862299 0.00000000 :BAN00037: 37 0.771288 0.970607 0.00000000 Energy to separate low and high energystates: -0.08919 :NLDA : NUMBER OF ELECTRONS = 60.000 :FLDA : F E R M I - ENERGY = 0.82847 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 60.000 :FER : F E R M I - ENERGY = 0.42217 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.046126 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3852 6.4398 6.1768 0.0345 2.1286 4.3112 0.0000 1.3642 1.2231 1.2415 2.3479 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0625 -0.6212 6.0476 -3.5350 0.0565 -0.6156 0.0065 -0.7517 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3227 0.0523 0.3922 0.1025 6.1203 0.2521 0.0281 0.1456 :VZZ001: EFG INSIDE SPHERE 1 = 0.463138 UP TO R = 2.38000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.646580 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.4031 2.187110.0433 0.0107 0.7443 1.4428 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: 1.2989 -0.5903 0.0148 -0.6846 9.9819 -3.1209 0.0002 -2.7265 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.1042 0.0796 2.1724 0.0999 0.0615 0.2122 0.0104 0.2507 :VZZ002: EFG INSIDE SPHERE 2 = -4.168112 UP TO R = 2.11000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 60.000000 :SUM : SUM OF EIGENVALUES = -103.144098482 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.0359252644 = 26.1617410205 sum_i Sigma_oo(i)*n(i)/2= 81.8396418403 *n/2= 81.8789130635 :EORB -0.711906138112 ------- FeSe.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.462709913 Ry :2S 001: 2S -59.387071385 Ry :2PP001: 2P* -51.089227631 Ry :2P 001: 2P -50.171810209 Ry :3S 001: 3S -6.058181367 Ry 2.ATOM Se 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 1418.929 0.000 0.000 -1418.929 :1S 002: 1S -918.024926258 Ry :2S 002: 2S -117.290743117 Ry :2PP002: 2P* -105.138305619 Ry :2P 002: 2P -102.068928643 Ry :3S 002: 3S -14.904126570 Ry :3PP002: 3P* -10.748831001 Ry :3P 002: 3P -10.317283598 Ry ------- FeSe.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.825724 0.000000 14883.075873 14888.901597 :RTO002: 2 54.268841 0.000000 39112.288944 39166.557785 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 6.6145443 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0451937 :NTO002: TOTAL CHARGE IN SPHERE 2 = 31.6461829 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 120.00000 119.99730 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 6.6182330 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0443642 :OTO002: TOTAL CHARGE IN SPHERE 2 = 31.6465193 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 120.00000 120.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0015094 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0003171 :DIS : CHARGE DISTANCE ( 0.0015094 for atom 1 spin 1) 0.0009133 :BIG check (qbig,qrms,qtot) 0.503D-03 0.771D-03 0.913D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 8.77605 DISTAN 0.0000822 :CHARG: CLM CHARGE TOTAL 3.20592 DISTAN 0.0003162 :REDuction and DMIX in Broyd: 1.0982 0.2000 :INFO : Dynamic rescale 0.565D+01 :INFO : Number of Memory Steps 8 Skipping 106 :INFO : Reduction 1.3979 Expected 0.0784 Next 0.0545 All 1.6654 :INFO : Bounds 0.310D-01 0.200D+00 0.184D+01 0.310D-01 :DIRM : MEMORY 8/8 RESCALE 5.653 RED 1.398 PRED 0.078 NEXT 0.054 :INFO : DMIXM and Projections 0.310D-01 0.545D-01 :DIRP : |BROYD|= 0.107D-03 |PRATT|= 0.830D-04 ANGLE= 84.8 DEGREES :DIRB : |BROYD|= 0.297D-03 |PRATT|= 0.587D-03 ANGLE= 103.4 DEGREES MSEC1 MIXING SCHEME WITH 0.031 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 6.6182223 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0443613 :CTO002: TOTAL CHARGE IN SPHERE 2 = 31.6465275 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 120.00000 120.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14812.664605 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 371.292 0.000 0.000 371.292 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 371.292 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 371.292000000 partial forces ------- FeSe.scf0 -------- --------- :ITE631:631. ITERATION --------- :NATO : 2 INDEPENDEND AND 4 TOTAL ATOMS IN UNITCELL SUBSTANCE: FeSe LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.12881 7.12881 10.43450 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 530.28024 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 80 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.31303E+00 :EFG001: EFG = 0.41844 *10**21 V / m**2 V20 TOT/SRF= 0.36238 -0.05180 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.20922 0.00000 0.00000 -0.20922 0.00000 0.00000 0.00000 -0.20922 0.00000 0.00000 -0.20922 0.00000 0.00000 0.00000 0.41844 0.00000 0.00000 0.41844 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 Se VCOUL-ZERO = 0.13084E+00 :EFG002: EFG = -4.14938 *10**21 V / m**2 V20 TOT/SRF= -3.59347 0.01030 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 2.07469 0.00000 0.00000 2.07469 0.00000 0.00000 0.00000 2.07469 0.00000 0.00000 2.07469 0.00000 0.00000 0.00000 -4.14938 0.00000 0.00000 -4.14938 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 1789.948 0.000 0.000 1789.948 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.5530664E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.5530664E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4436245E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4436245E-03 :DEN : DENSITY INTEGRALS = -6223.927550 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.66006 0.65271 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.42784 -0.66006 -0.76778 v5,v5c,v5x 0.17343 0.65271 -0.47928 :VZERY:v0,v0c,v0x -0.69294 0.00000 -0.69294 v5,v5c,v5x -0.69294 0.00000 -0.69294 :VZERX:v0,v0c,v0x 0.07553 0.75345 -0.67792 v5,v5c,v5x 0.07553 0.75345 -0.67792 ------- FeSe.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5725 E(BOTTOM)= -3.610 E(TOP)= -3.535 LOCAL ORBITAL :E2_0001: E( 2)= 0.2350 E(BOTTOM)= -0.010 E(TOP)= 0.480 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Se :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= 0.3000 APW+lo :E2_0002: E( 2)= -3.1250 E(BOTTOM)= -3.160 E(TOP)= -3.090 LOCAL ORBITAL :E0_0002: E( 0)= -1.0100 E(BOTTOM)= -1.550 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 551LOs: 54 RKM= 7.99 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5719854 -3.5719854 -3.5635095 -3.5635095 -3.5598594 :EIG00006: -3.5579778 -3.1216771 -3.1216177 -3.1211633 -3.1211423 :EIG00011: -3.1207550 -3.1207550 -3.1207071 -3.1207071 -3.1200451 :EIG00016: -3.1200017 -0.6605950 -0.5691721 -0.0391940 0.0778248 :EIG00021: 0.0945717 0.0945717 0.1500011 0.1592545 0.1592545 :EIG00026: 0.2833379 0.2863085 0.3279174 0.3439111 0.3439111 :EIG00031: 0.3769751 0.4276101 0.5276344 0.5276344 0.5881952 :EIG00036: 0.7356798 0.7979368 0.8920824 0.8920824 0.9150315 :EIG00041: 1.2867742 1.3449373 1.3578579 1.3700148 1.3755064 :EIG00046: 1.3789079 1.3789079 1.4301071 1.4678690 1.4678690 :EIG00051: 1.5871608 1.5871608 1.6773898 1.7094228 1.8902675 :EIG00056: 1.9660469 ******************************************************** :KPT : NUMBER OF K-POINTS: 819 ------- FeSe.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00022: 22 0.081906 0.146793 2.00000000 :BAN00023: 23 0.100252 0.157321 2.00000000 :BAN00024: 24 0.121019 0.179185 2.00000000 :BAN00025: 25 0.156253 0.239491 2.00000000 :BAN00026: 26 0.200950 0.287121 2.00000000 :BAN00027: 27 0.222009 0.299795 2.00000000 :BAN00028: 28 0.224194 0.327917 2.00000000 :BAN00029: 29 0.267726 0.357881 1.92503443 :BAN00030: 30 0.267738 0.357881 1.86151131 :BAN00031: 31 0.305171 0.453663 0.11769677 :BAN00032: 32 0.305435 0.454904 0.09577148 :BAN00033: 33 0.391852 0.527634 0.00000000 :BAN00034: 34 0.391852 0.527634 0.00000000 :BAN00035: 35 0.588195 0.851669 0.00000000 :BAN00036: 36 0.694915 0.862297 0.00000000 :BAN00037: 37 0.771286 0.970605 0.00000000 Energy to separate low and high energystates: -0.08919 :NLDA : NUMBER OF ELECTRONS = 60.000 :FLDA : F E R M I - ENERGY = 0.82847 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 60.000 :FER : F E R M I - ENERGY = 0.42217 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.046157 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3852 6.4398 6.1768 0.0345 2.1286 4.3112 0.0000 1.3643 1.2231 1.2415 2.3479 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0625 -0.6212 6.0476 -3.5350 0.0565 -0.6156 0.0065 -0.7517 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3227 0.0523 0.3922 0.1025 6.1204 0.2521 0.0281 0.1456 :VZZ001: EFG INSIDE SPHERE 1 = 0.460665 UP TO R = 2.38000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.646558 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.4031 2.187110.0433 0.0107 0.7443 1.4428 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: 1.2989 -0.5903 0.0148 -0.6846 9.9819 -3.1209 0.0002 -2.7268 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.1042 0.0796 2.1724 0.0999 0.0615 0.2122 0.0104 0.2507 :VZZ002: EFG INSIDE SPHERE 2 = -4.168003 UP TO R = 2.11000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 60.000000 :SUM : SUM OF EIGENVALUES = -103.144201054 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.0359252644 = 26.1617410205 sum_i Sigma_oo(i)*n(i)/2= 81.8396418403 *n/2= 81.8789130635 :EORB -0.711906138112 ------- FeSe.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.462719111 Ry :2S 001: 2S -59.387081940 Ry :2PP001: 2P* -51.089238060 Ry :2P 001: 2P -50.171820648 Ry :3S 001: 3S -6.058190150 Ry 2.ATOM Se 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 1418.760 0.000 0.000 -1418.760 :1S 002: 1S -918.024927659 Ry :2S 002: 2S -117.290744158 Ry :2PP002: 2P* -105.138306788 Ry :2P 002: 2P -102.068929793 Ry :3S 002: 3S -14.904124865 Ry :3PP002: 3P* -10.748829295 Ry :3P 002: 3P -10.317281840 Ry ------- FeSe.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.825735 0.000000 14883.075845 14888.901580 :RTO002: 2 54.268750 0.000000 39112.289122 39166.557872 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 6.6145273 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0452244 :NTO002: TOTAL CHARGE IN SPHERE 2 = 31.6461607 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 120.00000 119.99730 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 6.6182223 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0443613 :OTO002: TOTAL CHARGE IN SPHERE 2 = 31.6465275 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 120.00000 120.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0007714 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0003447 :DIS : CHARGE DISTANCE ( 0.0007714 for atom 1 spin 1) 0.0005580 :BIG check (qbig,qrms,qtot) 0.257D-03 0.422D-03 0.558D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 8.77602 DISTAN 0.0000822 :CHARG: CLM CHARGE TOTAL 3.20592 DISTAN 0.0001891 :REDuction and DMIX in Broyd: 1.0989 0.2000 :INFO : Dynamic rescale 0.557D+01 :INFO : Number of Memory Steps 8 Skipping 107 :INFO : Reduction 0.8239 Expected 0.0545 Next 0.0677 All 0.6083 :INFO : Bounds 0.510D-01 0.200D+00 0.148D+01 0.510D-01 :DIRM : MEMORY 8/8 RESCALE 5.571 RED 0.824 PRED 0.054 NEXT 0.068 :INFO : DMIXM and Projections 0.510D-01 0.677D-01 :DIRP : |BROYD|= 0.974D-04 |PRATT|= 0.134D-03 ANGLE= 99.5 DEGREES :DIRB : |BROYD|= 0.184D-03 |PRATT|= 0.587D-03 ANGLE= 77.4 DEGREES MSEC1 MIXING SCHEME WITH 0.051 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 6.6181943 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0443738 :CTO002: TOTAL CHARGE IN SPHERE 2 = 31.6465291 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 120.00000 120.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14812.664564 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 371.188 0.000 0.000 371.188 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 0.000 371.188 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 371.188000000 partial forces ------- FeSe.scf0 -------- --------- :ITE632:632. ITERATION --------- :NATO : 2 INDEPENDEND AND 4 TOTAL ATOMS IN UNITCELL SUBSTANCE: FeSe LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.12881 7.12881 10.43450 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 530.28024 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 80 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.31303E+00 :EFG001: EFG = 0.41784 *10**21 V / m**2 V20 TOT/SRF= 0.36186 -0.05180 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.20892 0.00000 0.00000 -0.20892 0.00000 0.00000 0.00000 -0.20892 0.00000 0.00000 -0.20892 0.00000 0.00000 0.00000 0.41784 0.00000 0.00000 0.41784 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 Se VCOUL-ZERO = 0.13083E+00 :EFG002: EFG = -4.14842 *10**21 V / m**2 V20 TOT/SRF= -3.59264 0.01029 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 2.07421 0.00000 0.00000 2.07421 0.00000 0.00000 0.00000 2.07421 0.00000 0.00000 2.07421 0.00000 0.00000 0.00000 -4.14842 0.00000 0.00000 -4.14842 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 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 0.5530700E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.5530700E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4436242E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4436242E-03 :DEN : DENSITY INTEGRALS = -6223.928012 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.66005 0.65270 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.42782 -0.66005 -0.76778 v5,v5c,v5x 0.17342 0.65270 -0.47928 :VZERY:v0,v0c,v0x -0.69294 0.00000 -0.69294 v5,v5c,v5x -0.69294 0.00000 -0.69294 :VZERX:v0,v0c,v0x 0.07552 0.75345 -0.67792 v5,v5c,v5x 0.07552 0.75345 -0.67792 ------- FeSe.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5700 E(BOTTOM)= -3.605 E(TOP)= -3.535 LOCAL ORBITAL :E2_0001: E( 2)= 0.2350 E(BOTTOM)= -0.010 E(TOP)= 0.480 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Se :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= 0.3000 APW+lo :E2_0002: E( 2)= -3.1250 E(BOTTOM)= -3.160 E(TOP)= -3.090 LOCAL ORBITAL :E0_0002: E( 0)= -1.0100 E(BOTTOM)= -1.550 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 551LOs: 54 RKM= 7.99 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5719827 -3.5719827 -3.5635119 -3.5635119 -3.5598555 :EIG00006: -3.5579750 -3.1216748 -3.1216154 -3.1211611 -3.1211400 :EIG00011: -3.1207529 -3.1207529 -3.1207050 -3.1207050 -3.1200430 :EIG00016: -3.1199997 -0.6605951 -0.5691721 -0.0391940 0.0778265 :EIG00021: 0.0945743 0.0945743 0.1500045 0.1592555 0.1592555 :EIG00026: 0.2833429 0.2863123 0.3279213 0.3439149 0.3439149 :EIG00031: 0.3769788 0.4276087 0.5276359 0.5276359 0.5881949 :EIG00036: 0.7356812 0.7979373 0.8920817 0.8920817 0.9150312 :EIG00041: 1.2867729 1.3449351 1.3578571 1.3700135 1.3755046 :EIG00046: 1.3789079 1.3789079 1.4301064 1.4678671 1.4678671 :EIG00051: 1.5871590 1.5871590 1.6773886 1.7094226 1.8902670 :EIG00056: 1.9660464 ******************************************************** :KPT : NUMBER OF K-POINTS: 819 ------- FeSe.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00022: 22 0.081908 0.146794 2.00000000 :BAN00023: 23 0.100254 0.157324 2.00000000 :BAN00024: 24 0.121021 0.179187 2.00000000 :BAN00025: 25 0.156253 0.239494 2.00000000 :BAN00026: 26 0.200954 0.287126 2.00000000 :BAN00027: 27 0.222011 0.299798 2.00000000 :BAN00028: 28 0.224197 0.327921 2.00000000 :BAN00029: 29 0.267730 0.357885 1.92503210 :BAN00030: 30 0.267743 0.357885 1.86150100 :BAN00031: 31 0.305176 0.453665 0.11769521 :BAN00032: 32 0.305441 0.454906 0.09577169 :BAN00033: 33 0.391856 0.527636 0.00000000 :BAN00034: 34 0.391856 0.527636 0.00000000 :BAN00035: 35 0.588195 0.851669 0.00000000 :BAN00036: 36 0.694915 0.862296 0.00000000 :BAN00037: 37 0.771285 0.970605 0.00000000 Energy to separate low and high energystates: -0.08919 :NLDA : NUMBER OF ELECTRONS = 60.000 :FLDA : F E R M I - ENERGY = 0.82847 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 60.000 :FER : F E R M I - ENERGY = 0.42217 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.046133 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3852 6.4398 6.1768 0.0345 2.1286 4.3112 0.0000 1.3643 1.2231 1.2415 2.3479 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0625 -0.6212 6.0476 -3.5350 0.0565 -0.6156 0.0065 -0.7517 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3227 0.0523 0.3922 0.1025 6.1203 0.2521 0.0281 0.1456 :VZZ001: EFG INSIDE SPHERE 1 = 0.461359 UP TO R = 2.38000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.646570 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.4031 2.187110.0433 0.0107 0.7443 1.4428 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: 1.2989 -0.5903 0.0148 -0.6846 9.9819 -3.1208 0.0002 -2.7265 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.1042 0.0796 2.1724 0.0999 0.0615 0.2122 0.0104 0.2507 :VZZ002: EFG INSIDE SPHERE 2 = -4.168233 UP TO R = 2.11000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 60.000000 :SUM : SUM OF EIGENVALUES = -103.144086832 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.0359252644 = 26.1617410205 sum_i Sigma_oo(i)*n(i)/2= 81.8396418403 *n/2= 81.8789130635 :EORB -0.711906138112 ------- FeSe.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.462714076 Ry :2S 001: 2S -59.387076492 Ry :2PP001: 2P* -51.089232681 Ry :2P 001: 2P -50.171815263 Ry :3S 001: 3S -6.058184724 Ry 2.ATOM Se 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 1418.686 0.000 0.000 -1418.686 :1S 002: 1S -918.024919333 Ry :2S 002: 2S -117.290737632 Ry :2PP002: 2P* -105.138299915 Ry :2P 002: 2P -102.068922968 Ry :3S 002: 3S -14.904122591 Ry :3PP002: 3P* -10.748827028 Ry :3P 002: 3P -10.317279651 Ry ------- FeSe.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.825721 0.000000 14883.075764 14888.901485 :RTO002: 2 54.268694 0.000000 39112.289063 39166.557757 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 6.6145504 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0452007 :NTO002: TOTAL CHARGE IN SPHERE 2 = 31.6461729 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 120.00000 119.99730 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 6.6181943 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0443738 :OTO002: TOTAL CHARGE IN SPHERE 2 = 31.6465291 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 120.00000 120.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0015124 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0003343 :DIS : CHARGE DISTANCE ( 0.0015124 for atom 1 spin 1) 0.0009233 :BIG check (qbig,qrms,qtot) 0.504D-03 0.774D-03 0.923D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 8.77600 DISTAN 0.0000826 :CHARG: CLM CHARGE TOTAL 3.20592 DISTAN 0.0003189 :REDuction and DMIX in Broyd: 1.0982 0.2000 :INFO : Dynamic rescale 0.566D+01 :INFO : Number of Memory Steps 8 Skipping 108 :INFO : Reduction 1.3882 Expected 0.0677 Next 0.0365 All 1.6569 :INFO : Bounds 0.308D-01 0.200D+00 0.274D+01 0.308D-01 :DIRM : MEMORY 8/8 RESCALE 5.656 RED 1.388 PRED 0.068 NEXT 0.036 :INFO : DMIXM and Projections 0.308D-01 0.365D-01 :DIRP : |BROYD|= 0.299D-03 |PRATT|= 0.827D-04 ANGLE= 91.7 DEGREES :DIRB : |BROYD|= 0.683D-03 |PRATT|= 0.588D-03 ANGLE= 83.1 DEGREES MSEC1 MIXING SCHEME WITH 0.031 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 6.6181119 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0443831 :CTO002: TOTAL CHARGE IN SPHERE 2 = 31.6465610 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 120.00000 120.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14812.664606 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 371.108 0.000 0.000 371.108 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 0.000 371.108 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 371.108000000 partial forces ------- FeSe.scf0 -------- --------- :ITE633:633. ITERATION --------- :NATO : 2 INDEPENDEND AND 4 TOTAL ATOMS IN UNITCELL SUBSTANCE: FeSe LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.12881 7.12881 10.43450 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 530.28024 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 80 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.31302E+00 :EFG001: EFG = 0.42120 *10**21 V / m**2 V20 TOT/SRF= 0.36477 -0.05180 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.21060 0.00000 0.00000 -0.21060 0.00000 0.00000 0.00000 -0.21060 0.00000 0.00000 -0.21060 0.00000 0.00000 0.00000 0.42120 0.00000 0.00000 0.42120 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 Se VCOUL-ZERO = 0.13084E+00 :EFG002: EFG = -4.14559 *10**21 V / m**2 V20 TOT/SRF= -3.59019 0.01029 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 2.07280 0.00000 0.00000 2.07280 0.00000 0.00000 0.00000 2.07280 0.00000 0.00000 2.07280 0.00000 0.00000 0.00000 -4.14559 0.00000 0.00000 -4.14559 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 1789.363 0.000 0.000 1789.363 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.5528732E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.5528732E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4436423E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4436423E-03 :DEN : DENSITY INTEGRALS = -6223.928079 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.66003 0.65269 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.42781 -0.66003 -0.76777 v5,v5c,v5x 0.17341 0.65269 -0.47928 :VZERY:v0,v0c,v0x -0.69294 0.00000 -0.69294 v5,v5c,v5x -0.69294 0.00000 -0.69294 :VZERX:v0,v0c,v0x 0.07552 0.75344 -0.67792 v5,v5c,v5x 0.07552 0.75344 -0.67792 ------- FeSe.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5725 E(BOTTOM)= -3.610 E(TOP)= -3.535 LOCAL ORBITAL :E2_0001: E( 2)= 0.2350 E(BOTTOM)= -0.010 E(TOP)= 0.480 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Se :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= 0.3000 APW+lo :E2_0002: E( 2)= -3.1250 E(BOTTOM)= -3.160 E(TOP)= -3.090 LOCAL ORBITAL :E0_0002: E( 0)= -1.0100 E(BOTTOM)= -1.550 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 551LOs: 54 RKM= 7.99 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5719877 -3.5719877 -3.5635118 -3.5635118 -3.5598663 :EIG00006: -3.5579847 -3.1216643 -3.1216049 -3.1211506 -3.1211295 :EIG00011: -3.1207429 -3.1207429 -3.1206951 -3.1206951 -3.1200333 :EIG00016: -3.1199900 -0.6605910 -0.5691661 -0.0391978 0.0778233 :EIG00021: 0.0945700 0.0945700 0.1499981 0.1592550 0.1592550 :EIG00026: 0.2833314 0.2863022 0.3279160 0.3439064 0.3439064 :EIG00031: 0.3769723 0.4276064 0.5276339 0.5276339 0.5881939 :EIG00036: 0.7356798 0.7979297 0.8920770 0.8920770 0.9150249 :EIG00041: 1.2867680 1.3449275 1.3578561 1.3700106 1.3754978 :EIG00046: 1.3789022 1.3789022 1.4301050 1.4678641 1.4678641 :EIG00051: 1.5871562 1.5871562 1.6773870 1.7094185 1.8902684 :EIG00056: 1.9660400 ******************************************************** :KPT : NUMBER OF K-POINTS: 819 ------- FeSe.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00022: 22 0.081905 0.146794 2.00000000 :BAN00023: 23 0.100250 0.157318 2.00000000 :BAN00024: 24 0.121018 0.179186 2.00000000 :BAN00025: 25 0.156253 0.239487 2.00000000 :BAN00026: 26 0.200945 0.287114 2.00000000 :BAN00027: 27 0.222005 0.299789 2.00000000 :BAN00028: 28 0.224189 0.327916 2.00000000 :BAN00029: 29 0.267722 0.357878 1.92503400 :BAN00030: 30 0.267733 0.357878 1.86150920 :BAN00031: 31 0.305166 0.453661 0.11769246 :BAN00032: 32 0.305431 0.454902 0.09576434 :BAN00033: 33 0.391848 0.527634 0.00000000 :BAN00034: 34 0.391848 0.527634 0.00000000 :BAN00035: 35 0.588194 0.851667 0.00000000 :BAN00036: 36 0.694911 0.862291 0.00000000 :BAN00037: 37 0.771279 0.970601 0.00000000 Energy to separate low and high energystates: -0.08920 :NLDA : NUMBER OF ELECTRONS = 60.000 :FLDA : F E R M I - ENERGY = 0.82846 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 60.000 :FER : F E R M I - ENERGY = 0.42216 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.046179 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3852 6.4398 6.1768 0.0345 2.1286 4.3112 0.0000 1.3643 1.2231 1.2415 2.3479 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0625 -0.6212 6.0476 -3.5350 0.0565 -0.6156 0.0065 -0.7517 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3227 0.0523 0.3922 0.1025 6.1204 0.2521 0.0281 0.1456 :VZZ001: EFG INSIDE SPHERE 1 = 0.459314 UP TO R = 2.38000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.646521 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.4031 2.187110.0433 0.0107 0.7443 1.4427 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: 1.2989 -0.5903 0.0148 -0.6847 9.9819 -3.1208 0.0002 -2.7268 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.1042 0.0796 2.1723 0.0999 0.0615 0.2122 0.0104 0.2507 :VZZ002: EFG INSIDE SPHERE 2 = -4.168296 UP TO R = 2.11000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 60.000000 :SUM : SUM OF EIGENVALUES = -103.144047383 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.0359252644 = 26.1617410205 sum_i Sigma_oo(i)*n(i)/2= 81.8396418403 *n/2= 81.8789130635 :EORB -0.711906138112 ------- FeSe.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.462716465 Ry :2S 001: 2S -59.387081737 Ry :2PP001: 2P* -51.089237637 Ry :2P 001: 2P -50.171820246 Ry :3S 001: 3S -6.058194036 Ry 2.ATOM Se 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 1418.462 0.000 0.000 -1418.462 :1S 002: 1S -918.024919440 Ry :2S 002: 2S -117.290735408 Ry :2PP002: 2P* -105.138298229 Ry :2P 002: 2P -102.068921204 Ry :3S 002: 3S -14.904112278 Ry :3PP002: 3P* -10.748816750 Ry :3P 002: 3P -10.317269244 Ry ------- FeSe.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.825802 0.000000 14883.075332 14888.901133 :RTO002: 2 54.268348 0.000000 39112.289437 39166.557785 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 6.6145584 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0452459 :NTO002: TOTAL CHARGE IN SPHERE 2 = 31.6461236 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 120.00000 119.99730 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 6.6181119 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0443831 :OTO002: TOTAL CHARGE IN SPHERE 2 = 31.6465610 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 120.00000 120.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0007935 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0004056 :DIS : CHARGE DISTANCE ( 0.0007935 for atom 1 spin 1) 0.0005996 :BIG check (qbig,qrms,qtot) 0.265D-03 0.446D-03 0.600D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 8.77591 DISTAN 0.0000851 :CHARG: CLM CHARGE TOTAL 3.20592 DISTAN 0.0001948 :REDuction and DMIX in Broyd: 1.0988 0.2000 :INFO : Dynamic rescale 0.557D+01 :INFO : Number of Memory Steps 8 Skipping 109 :INFO : Reduction 0.8471 Expected 0.0365 Next 0.0495 All 0.6218 :INFO : Bounds 0.495D-01 0.200D+00 0.202D+01 0.495D-01 :DIRM : MEMORY 8/8 RESCALE 5.573 RED 0.847 PRED 0.036 NEXT 0.049 :INFO : DMIXM and Projections 0.495D-01 0.495D-01 :DIRP : |BROYD|= 0.481D-04 |PRATT|= 0.135D-03 ANGLE= 97.2 DEGREES :DIRB : |BROYD|= 0.105D-03 |PRATT|= 0.587D-03 ANGLE= 58.3 DEGREES MSEC1 MIXING SCHEME WITH 0.049 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 6.6181092 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0443887 :CTO002: TOTAL CHARGE IN SPHERE 2 = 31.6465567 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 120.00000 120.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14812.664566 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 370.901 0.000 0.000 370.901 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 370.901 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 370.901000000 partial forces ------- FeSe.scf0 -------- --------- :ITE634:634. ITERATION --------- :NATO : 2 INDEPENDEND AND 4 TOTAL ATOMS IN UNITCELL SUBSTANCE: FeSe LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.12881 7.12881 10.43450 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 530.28024 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 80 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.31303E+00 :EFG001: EFG = 0.42057 *10**21 V / m**2 V20 TOT/SRF= 0.36422 -0.05180 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.21028 0.00000 0.00000 -0.21028 0.00000 0.00000 0.00000 -0.21028 0.00000 0.00000 -0.21028 0.00000 0.00000 0.00000 0.42057 0.00000 0.00000 0.42057 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 Se VCOUL-ZERO = 0.13084E+00 :EFG002: EFG = -4.14500 *10**21 V / m**2 V20 TOT/SRF= -3.58968 0.01029 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 2.07250 0.00000 0.00000 2.07250 0.00000 0.00000 0.00000 2.07250 0.00000 0.00000 2.07250 0.00000 0.00000 0.00000 -4.14500 0.00000 0.00000 -4.14500 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 1789.385 0.000 0.000 1789.385 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.5528814E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.5528814E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4436434E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4436434E-03 :DEN : DENSITY INTEGRALS = -6223.928262 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.66003 0.65269 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.42780 -0.66003 -0.76777 v5,v5c,v5x 0.17341 0.65269 -0.47928 :VZERY:v0,v0c,v0x -0.69294 0.00000 -0.69294 v5,v5c,v5x -0.69294 0.00000 -0.69294 :VZERX:v0,v0c,v0x 0.07552 0.75344 -0.67792 v5,v5c,v5x 0.07552 0.75344 -0.67792 ------- FeSe.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5725 E(BOTTOM)= -3.610 E(TOP)= -3.535 LOCAL ORBITAL :E2_0001: E( 2)= 0.2350 E(BOTTOM)= -0.010 E(TOP)= 0.480 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Se :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= 0.3000 APW+lo :E2_0002: E( 2)= -3.1250 E(BOTTOM)= -3.160 E(TOP)= -3.090 LOCAL ORBITAL :E0_0002: E( 0)= -1.0100 E(BOTTOM)= -1.550 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 551LOs: 54 RKM= 7.99 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5719847 -3.5719847 -3.5635087 -3.5635087 -3.5598607 :EIG00006: -3.5579792 -3.1216654 -3.1216059 -3.1211516 -3.1211305 :EIG00011: -3.1207440 -3.1207440 -3.1206961 -3.1206961 -3.1200344 :EIG00016: -3.1199911 -0.6605920 -0.5691673 -0.0391975 0.0778243 :EIG00021: 0.0945717 0.0945717 0.1500004 0.1592553 0.1592553 :EIG00026: 0.2833354 0.2863053 0.3279185 0.3439093 0.3439093 :EIG00031: 0.3769749 0.4276059 0.5276348 0.5276348 0.5881937 :EIG00036: 0.7356806 0.7979307 0.8920771 0.8920771 0.9150252 :EIG00041: 1.2867679 1.3449273 1.3578556 1.3700101 1.3754978 :EIG00046: 1.3789027 1.3789027 1.4301045 1.4678635 1.4678635 :EIG00051: 1.5871557 1.5871557 1.6773872 1.7094189 1.8902683 :EIG00056: 1.9660404 ******************************************************** :KPT : NUMBER OF K-POINTS: 819 ------- FeSe.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00022: 22 0.081906 0.146794 2.00000000 :BAN00023: 23 0.100252 0.157320 2.00000000 :BAN00024: 24 0.121020 0.179186 2.00000000 :BAN00025: 25 0.156253 0.239490 2.00000000 :BAN00026: 26 0.200948 0.287118 2.00000000 :BAN00027: 27 0.222007 0.299791 2.00000000 :BAN00028: 28 0.224191 0.327919 2.00000000 :BAN00029: 29 0.267725 0.357880 1.92503389 :BAN00030: 30 0.267737 0.357880 1.86150538 :BAN00031: 31 0.305170 0.453662 0.11769401 :BAN00032: 32 0.305434 0.454903 0.09576672 :BAN00033: 33 0.391851 0.527635 0.00000000 :BAN00034: 34 0.391851 0.527635 0.00000000 :BAN00035: 35 0.588194 0.851667 0.00000000 :BAN00036: 36 0.694911 0.862291 0.00000000 :BAN00037: 37 0.771279 0.970602 0.00000000 Energy to separate low and high energystates: -0.08920 :NLDA : NUMBER OF ELECTRONS = 60.000 :FLDA : F E R M I - ENERGY = 0.82847 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 60.000 :FER : F E R M I - ENERGY = 0.42217 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.046156 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3852 6.4398 6.1768 0.0345 2.1286 4.3112 0.0000 1.3643 1.2231 1.2415 2.3479 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0625 -0.6212 6.0476 -3.5350 0.0565 -0.6156 0.0065 -0.7517 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3227 0.0523 0.3922 0.1025 6.1203 0.2521 0.0281 0.1456 :VZZ001: EFG INSIDE SPHERE 1 = 0.460093 UP TO R = 2.38000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.646535 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.4031 2.187110.0433 0.0107 0.7443 1.4428 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: 1.2989 -0.5903 0.0148 -0.6847 9.9819 -3.1208 0.0002 -2.7268 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.1042 0.0796 2.1723 0.0999 0.0615 0.2122 0.0104 0.2507 :VZZ002: EFG INSIDE SPHERE 2 = -4.168403 UP TO R = 2.11000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 60.000000 :SUM : SUM OF EIGENVALUES = -103.143986336 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.0359252644 = 26.1617410205 sum_i Sigma_oo(i)*n(i)/2= 81.8396418403 *n/2= 81.8789130635 :EORB -0.711906138112 ------- FeSe.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.462712028 Ry :2S 001: 2S -59.387077419 Ry :2PP001: 2P* -51.089233305 Ry :2P 001: 2P -50.171815916 Ry :3S 001: 3S -6.058190073 Ry 2.ATOM Se 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 1418.484 0.000 0.000 -1418.484 :1S 002: 1S -918.024916727 Ry :2S 002: 2S -117.290733656 Ry :2PP002: 2P* -105.138296272 Ry :2P 002: 2P -102.068919275 Ry :3S 002: 3S -14.904113337 Ry :3PP002: 3P* -10.748817805 Ry :3P 002: 3P -10.317270348 Ry ------- FeSe.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.825783 0.000000 14883.075313 14888.901097 :RTO002: 2 54.268375 0.000000 39112.289365 39166.557740 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 6.6145774 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0452229 :NTO002: TOTAL CHARGE IN SPHERE 2 = 31.6461372 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 120.00000 119.99730 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 6.6181092 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0443887 :OTO002: TOTAL CHARGE IN SPHERE 2 = 31.6465567 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 120.00000 120.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0007729 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0003894 :DIS : CHARGE DISTANCE ( 0.0007729 for atom 1 spin 1) 0.0005811 :BIG check (qbig,qrms,qtot) 0.258D-03 0.433D-03 0.581D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 8.77591 DISTAN 0.0000847 :CHARG: CLM CHARGE TOTAL 3.20592 DISTAN 0.0001913 :REDuction and DMIX in Broyd: 1.0988 0.2000 :INFO : Dynamic rescale 0.532D+01 :INFO : Number of Memory Steps 8 Skipping 110 :INFO : Reduction 0.9883 Expected 0.0495 Next 0.5580 All 0.9822 :INFO : Bounds 0.504D-01 0.200D+00 0.179D+00 0.504D-01 :DIRM : MEMORY 8/8 RESCALE 5.316 RED 0.988 PRED 0.049 NEXT 0.558 :INFO : DMIXM and Projections 0.504D-01 0.558D+00 :DIRP : |BROYD|= 0.123D-02 |PRATT|= 0.131D-03 ANGLE= 82.6 DEGREES :DIRB : |BROYD|= 0.460D-02 |PRATT|= 0.586D-03 ANGLE= 42.2 DEGREES MSEC1 MIXING SCHEME WITH 0.050 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 6.6183416 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0444193 :CTO002: TOTAL CHARGE IN SPHERE 2 = 31.6464099 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 120.00000 120.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14812.664561 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 370.901 0.000 0.000 370.901 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 370.901 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 370.901000000 partial forces ------- FeSe.scf0 -------- --------- :ITE635:635. ITERATION --------- :NATO : 2 INDEPENDEND AND 4 TOTAL ATOMS IN UNITCELL SUBSTANCE: FeSe LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.12881 7.12881 10.43450 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 530.28024 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 80 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.31302E+00 :EFG001: EFG = 0.38712 *10**21 V / m**2 V20 TOT/SRF= 0.33525 -0.05186 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.19356 0.00000 0.00000 -0.19356 0.00000 0.00000 0.00000 -0.19356 0.00000 0.00000 -0.19356 0.00000 0.00000 0.00000 0.38712 0.00000 0.00000 0.38712 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 Se VCOUL-ZERO = 0.13082E+00 :EFG002: EFG = -4.12759 *10**21 V / m**2 V20 TOT/SRF= -3.57460 0.01030 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 2.06379 0.00000 0.00000 2.06379 0.00000 0.00000 0.00000 2.06379 0.00000 0.00000 2.06379 0.00000 0.00000 0.00000 -4.12759 0.00000 0.00000 -4.12759 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 1793.310 0.000 0.000 1793.310 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.5532426E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.5532426E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4436692E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4436692E-03 :DEN : DENSITY INTEGRALS = -6223.933351 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.66009 0.65274 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.42790 -0.66009 -0.76781 v5,v5c,v5x 0.17345 0.65274 -0.47929 :VZERY:v0,v0c,v0x -0.69295 0.00000 -0.69295 v5,v5c,v5x -0.69295 0.00000 -0.69295 :VZERX:v0,v0c,v0x 0.07552 0.75346 -0.67794 v5,v5c,v5x 0.07552 0.75346 -0.67794 ------- FeSe.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5675 E(BOTTOM)= -3.605 E(TOP)= -3.530 LOCAL ORBITAL :E2_0001: E( 2)= 0.2350 E(BOTTOM)= -0.010 E(TOP)= 0.480 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Se :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= 0.3000 APW+lo :E2_0002: E( 2)= -3.1250 E(BOTTOM)= -3.160 E(TOP)= -3.090 LOCAL ORBITAL :E0_0002: E( 0)= -1.0100 E(BOTTOM)= -1.550 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 551LOs: 54 RKM= 7.99 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5718888 -3.5718888 -3.5634223 -3.5634223 -3.5596385 :EIG00006: -3.5577588 -3.1217118 -3.1216524 -3.1211975 -3.1211765 :EIG00011: -3.1207921 -3.1207921 -3.1207442 -3.1207442 -3.1200830 :EIG00016: -3.1200396 -0.6606146 -0.5691978 -0.0391684 0.0778518 :EIG00021: 0.0946353 0.0946353 0.1500600 0.1592751 0.1592751 :EIG00026: 0.2834955 0.2864467 0.3279861 0.3440227 0.3440227 :EIG00031: 0.3770501 0.4276295 0.5276923 0.5276923 0.5881989 :EIG00036: 0.7357078 0.7979974 0.8920962 0.8920962 0.9150677 :EIG00041: 1.2868085 1.3449721 1.3578635 1.3700233 1.3755326 :EIG00046: 1.3789212 1.3789212 1.4300997 1.4678809 1.4678809 :EIG00051: 1.5871797 1.5871797 1.6774278 1.7094533 1.8902792 :EIG00056: 1.9660811 ******************************************************** :KPT : NUMBER OF K-POINTS: 819 ------- FeSe.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00022: 22 0.081963 0.146802 2.00000000 :BAN00023: 23 0.100279 0.157382 2.00000000 :BAN00024: 24 0.121064 0.179216 2.00000000 :BAN00025: 25 0.156271 0.239575 2.00000000 :BAN00026: 26 0.201061 0.287281 2.00000000 :BAN00027: 27 0.222069 0.299916 2.00000000 :BAN00028: 28 0.224293 0.327986 2.00000000 :BAN00029: 29 0.267839 0.357982 1.92500028 :BAN00030: 30 0.267873 0.357982 1.86140948 :BAN00031: 31 0.305314 0.453726 0.11773358 :BAN00032: 32 0.305578 0.454966 0.09585666 :BAN00033: 33 0.391967 0.527692 0.00000000 :BAN00034: 34 0.391967 0.527692 0.00000000 :BAN00035: 35 0.588199 0.851684 0.00000000 :BAN00036: 36 0.694966 0.862323 0.00000000 :BAN00037: 37 0.771318 0.970632 0.00000000 Energy to separate low and high energystates: -0.08917 :NLDA : NUMBER OF ELECTRONS = 60.000 :FLDA : F E R M I - ENERGY = 0.82856 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 60.000 :FER : F E R M I - ENERGY = 0.42226 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.045519 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3852 6.4399 6.1762 0.0345 2.1287 4.3112 0.0000 1.3639 1.2234 1.2417 2.3472 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0625 -0.6212 6.0476 -3.5349 0.0565 -0.6156 0.0065 -0.7517 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3227 0.0523 0.3922 0.1025 6.1197 0.2522 0.0281 0.1456 :VZZ001: EFG INSIDE SPHERE 1 = 0.498092 UP TO R = 2.38000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.646939 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.4031 2.187410.0433 0.0107 0.7445 1.4430 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: 1.2989 -0.5904 0.0148 -0.6845 9.9819 -3.1209 0.0002 -2.7263 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.1042 0.0797 2.1727 0.0999 0.0615 0.2122 0.0104 0.2508 :VZZ002: EFG INSIDE SPHERE 2 = -4.169967 UP TO R = 2.11000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 60.000000 :SUM : SUM OF EIGENVALUES = -103.141851782 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.0359252644 = 26.1617410205 sum_i Sigma_oo(i)*n(i)/2= 81.8396418403 *n/2= 81.8789130635 :EORB -0.711906138112 ------- FeSe.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.462547393 Ry :2S 001: 2S -59.386896409 Ry :2PP001: 2P* -51.089053429 Ry :2P 001: 2P -50.171635952 Ry :3S 001: 3S -6.058042459 Ry 2.ATOM Se 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 1420.825 0.000 0.000 -1420.825 :1S 002: 1S -918.024932261 Ry :2S 002: 2S -117.290752144 Ry :2PP002: 2P* -105.138313470 Ry :2P 002: 2P -102.068936664 Ry :3S 002: 3S -14.904161530 Ry :3PP002: 3P* -10.748865917 Ry :3P 002: 3P -10.317318984 Ry ------- FeSe.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.825467 0.000000 14883.075981 14888.901449 :RTO002: 2 54.270093 0.000000 39112.287048 39166.557141 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 6.6150431 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0445858 :NTO002: TOTAL CHARGE IN SPHERE 2 = 31.6465414 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 120.00000 119.99730 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 6.6183416 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0444193 :OTO002: TOTAL CHARGE IN SPHERE 2 = 31.6464099 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 120.00000 120.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0025795 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0001373 :DIS : CHARGE DISTANCE ( 0.0025795 for atom 1 spin 1) 0.0013584 :BIG check (qbig,qrms,qtot) 0.860D-03 0.129D-02 0.136D-02 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 8.77651 DISTAN 0.0001044 :CHARG: CLM CHARGE TOTAL 3.20592 DISTAN 0.0004516 :REDuction and DMIX in Broyd: 1.0973 0.2000 :INFO : Dynamic rescale 0.544D+01 :INFO : Number of Memory Steps 8 Skipping 111 :INFO : Reduction 1.8836 Expected 0.5580 Next 0.2279 All 2.3161 :INFO : Bounds 0.252D-01 0.200D+00 0.439D+00 0.252D-01 :DIRM : MEMORY 8/8 RESCALE 5.442 RED 1.884 PRED 0.558 NEXT 0.228 :INFO : DMIXM and Projections 0.252D-01 0.228D+00 :DIRP : |BROYD|= 0.141D-03 |PRATT|= 0.824D-04 ANGLE= 73.0 DEGREES :DIRB : |BROYD|= 0.377D-03 |PRATT|= 0.679D-03 ANGLE= 70.9 DEGREES MSEC1 MIXING SCHEME WITH 0.025 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 6.6182858 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0444247 :CTO002: TOTAL CHARGE IN SPHERE 2 = 31.6464324 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 120.00000 120.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14812.664502 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 372.485 0.000 0.000 372.485 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 372.485 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 372.485000000 partial forces ------- FeSe.scf0 -------- --------- :ITE636:636. ITERATION --------- :NATO : 2 INDEPENDEND AND 4 TOTAL ATOMS IN UNITCELL SUBSTANCE: FeSe LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.12881 7.12881 10.43450 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 530.28024 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 80 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.31301E+00 :EFG001: EFG = 0.38525 *10**21 V / m**2 V20 TOT/SRF= 0.33364 -0.05188 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.19263 0.00000 0.00000 -0.19263 0.00000 0.00000 0.00000 -0.19263 0.00000 0.00000 -0.19263 0.00000 0.00000 0.00000 0.38525 0.00000 0.00000 0.38525 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 Se VCOUL-ZERO = 0.13082E+00 :EFG002: EFG = -4.12789 *10**21 V / m**2 V20 TOT/SRF= -3.57486 0.01030 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 2.06394 0.00000 0.00000 2.06394 0.00000 0.00000 0.00000 2.06394 0.00000 0.00000 2.06394 0.00000 0.00000 0.00000 -4.12789 0.00000 0.00000 -4.12789 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 1793.140 0.000 0.000 1793.140 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.5532692E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.5532692E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4436524E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4436524E-03 :DEN : DENSITY INTEGRALS = -6223.933573 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.66009 0.65274 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.42790 -0.66009 -0.76780 v5,v5c,v5x 0.17345 0.65274 -0.47929 :VZERY:v0,v0c,v0x -0.69295 0.00000 -0.69295 v5,v5c,v5x -0.69295 0.00000 -0.69295 :VZERX:v0,v0c,v0x 0.07551 0.75345 -0.67794 v5,v5c,v5x 0.07551 0.75345 -0.67794 ------- FeSe.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5675 E(BOTTOM)= -3.605 E(TOP)= -3.530 LOCAL ORBITAL :E2_0001: E( 2)= 0.2350 E(BOTTOM)= -0.010 E(TOP)= 0.480 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Se :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= 0.3000 APW+lo :E2_0002: E( 2)= -3.1250 E(BOTTOM)= -3.160 E(TOP)= -3.090 LOCAL ORBITAL :E0_0002: E( 0)= -1.0100 E(BOTTOM)= -1.550 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 551LOs: 54 RKM= 7.99 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5718905 -3.5718905 -3.5634239 -3.5634239 -3.5596326 :EIG00006: -3.5577529 -3.1217071 -3.1216477 -3.1211928 -3.1211718 :EIG00011: -3.1207875 -3.1207875 -3.1207396 -3.1207396 -3.1200784 :EIG00016: -3.1200351 -0.6606120 -0.5691940 -0.0391688 0.0778493 :EIG00021: 0.0946362 0.0946362 0.1500555 0.1592765 0.1592765 :EIG00026: 0.2834984 0.2864496 0.3279829 0.3440236 0.3440236 :EIG00031: 0.3770467 0.4276303 0.5276955 0.5276955 0.5881978 :EIG00036: 0.7357063 0.7979979 0.8920937 0.8920937 0.9150685 :EIG00041: 1.2868096 1.3449711 1.3578646 1.3700235 1.3755300 :EIG00046: 1.3789174 1.3789174 1.4300993 1.4678815 1.4678815 :EIG00051: 1.5871805 1.5871805 1.6774231 1.7094526 1.8902771 :EIG00056: 1.9660795 ******************************************************** :KPT : NUMBER OF K-POINTS: 819 ------- FeSe.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00022: 22 0.081964 0.146803 2.00000000 :BAN00023: 23 0.100278 0.157377 2.00000000 :BAN00024: 24 0.121064 0.179217 2.00000000 :BAN00025: 25 0.156272 0.239573 2.00000000 :BAN00026: 26 0.201061 0.287284 2.00000000 :BAN00027: 27 0.222067 0.299918 2.00000000 :BAN00028: 28 0.224291 0.327983 2.00000000 :BAN00029: 29 0.267839 0.357982 1.92499653 :BAN00030: 30 0.267874 0.357982 1.86141273 :BAN00031: 31 0.305315 0.453727 0.11773241 :BAN00032: 32 0.305579 0.454968 0.09585833 :BAN00033: 33 0.391967 0.527696 0.00000000 :BAN00034: 34 0.391967 0.527696 0.00000000 :BAN00035: 35 0.588198 0.851684 0.00000000 :BAN00036: 36 0.694965 0.862322 0.00000000 :BAN00037: 37 0.771317 0.970631 0.00000000 Energy to separate low and high energystates: -0.08917 :NLDA : NUMBER OF ELECTRONS = 60.000 :FLDA : F E R M I - ENERGY = 0.82856 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 60.000 :FER : F E R M I - ENERGY = 0.42201 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.047693 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3852 6.4395 6.1787 0.0345 2.1285 4.3111 0.0000 1.3657 1.2242 1.2399 2.3488 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0625 -0.6212 6.0476 -3.5349 0.0565 -0.6156 0.0065 -0.7517 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3227 0.0526 0.3919 0.1026 6.1222 0.2521 0.0281 0.1455 :VZZ001: EFG INSIDE SPHERE 1 = 0.426751 UP TO R = 2.38000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.645673 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.4031 2.186210.0433 0.0107 0.7440 1.4423 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: 1.2989 -0.5904 0.0148 -0.6845 9.9819 -3.1209 0.0002 -2.7263 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.1042 0.0796 2.1715 0.0997 0.0615 0.2121 0.0105 0.2508 :VZZ002: EFG INSIDE SPHERE 2 = -4.143707 UP TO R = 2.11000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 60.000000 :SUM : SUM OF EIGENVALUES = -103.143835115 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.0265907421 = 26.1596155109 sum_i Sigma_oo(i)*n(i)/2= 81.8265462662 *n/2= 81.8645438095 :EORB -0.711166046142 ------- FeSe.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.462541107 Ry :2S 001: 2S -59.386890163 Ry :2PP001: 2P* -51.089047104 Ry :2P 001: 2P -50.171629635 Ry :3S 001: 3S -6.058041180 Ry 2.ATOM Se 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 1420.707 0.000 0.000 -1420.707 :1S 002: 1S -918.024938655 Ry :2S 002: 2S -117.290756631 Ry :2PP002: 2P* -105.138318473 Ry :2P 002: 2P -102.068941595 Ry :3S 002: 3S -14.904156824 Ry :3PP002: 3P* -10.748861216 Ry :3P 002: 3P -10.317314117 Ry ------- FeSe.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.825602 0.000000 14883.075796 14888.901398 :RTO002: 2 54.267686 0.000000 39112.287384 39166.555070 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 6.6132266 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0467597 :NTO002: TOTAL CHARGE IN SPHERE 2 = 31.6452757 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 120.00000 119.99730 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 6.6182858 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0444247 :OTO002: TOTAL CHARGE IN SPHERE 2 = 31.6464324 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 120.00000 120.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0030282 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0010410 :DIS : CHARGE DISTANCE ( 0.0030282 for atom 1 spin 1) 0.0020346 :BIG check (qbig,qrms,qtot) 0.101D-02 0.160D-02 0.203D-02 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 8.77650 DISTAN 0.0001694 :CHARG: CLM CHARGE TOTAL 3.20592 DISTAN 0.0005960 :REDuction and DMIX in Broyd: 1.0959 0.2000 :INFO : Dynamic rescale 0.536D+01 :INFO : Number of Memory Steps 8 Skipping 112 :INFO : Reduction 1.4789 Expected 0.2279 Next 0.1582 All 1.3246 :INFO : Bounds 0.190D-01 0.200D+00 0.632D+00 0.190D-01 :DIRM : MEMORY 8/8 RESCALE 5.361 RED 1.479 PRED 0.228 NEXT 0.158 :INFO : DMIXM and Projections 0.190D-01 0.158D+00 :DIRP : |BROYD|= 0.859D-03 |PRATT|= 0.995D-04 ANGLE= 69.6 DEGREES :DIRB : |BROYD|= 0.157D-02 |PRATT|= 0.679D-03 ANGLE= 66.4 DEGREES MSEC1 MIXING SCHEME WITH 0.019 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 6.6181642 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0445058 :CTO002: TOTAL CHARGE IN SPHERE 2 = 31.6464120 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 120.00000 120.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14812.665862 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 372.433 0.000 0.000 372.433 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 372.433 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 372.433000000 partial forces ------- FeSe.scf0 -------- --------- :ITE637:637. ITERATION --------- :NATO : 2 INDEPENDEND AND 4 TOTAL ATOMS IN UNITCELL SUBSTANCE: FeSe LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.12881 7.12881 10.43450 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 530.28024 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 80 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.31302E+00 :EFG001: EFG = 0.37824 *10**21 V / m**2 V20 TOT/SRF= 0.32757 -0.05188 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.18912 0.00000 0.00000 -0.18912 0.00000 0.00000 0.00000 -0.18912 0.00000 0.00000 -0.18912 0.00000 0.00000 0.00000 0.37824 0.00000 0.00000 0.37824 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 Se VCOUL-ZERO = 0.13081E+00 :EFG002: EFG = -4.11264 *10**21 V / m**2 V20 TOT/SRF= -3.56165 0.01030 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 2.05632 0.00000 0.00000 2.05632 0.00000 0.00000 0.00000 2.05632 0.00000 0.00000 2.05632 0.00000 0.00000 0.00000 -4.11264 0.00000 0.00000 -4.11264 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 1793.249 0.000 0.000 1793.249 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.5530244E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.5530244E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4437053E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4437053E-03 :DEN : DENSITY INTEGRALS = -6223.937445 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.66004 0.65271 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.42785 -0.66004 -0.76781 v5,v5c,v5x 0.17343 0.65271 -0.47929 :VZERY:v0,v0c,v0x -0.69294 0.00000 -0.69294 v5,v5c,v5x -0.69294 0.00000 -0.69294 :VZERX:v0,v0c,v0x 0.07549 0.75343 -0.67794 v5,v5c,v5x 0.07549 0.75343 -0.67794 ------- FeSe.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5675 E(BOTTOM)= -3.605 E(TOP)= -3.530 LOCAL ORBITAL :E2_0001: E( 2)= 0.2350 E(BOTTOM)= -0.010 E(TOP)= 0.480 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Se :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= 0.3000 APW+lo :E2_0002: E( 2)= -3.1250 E(BOTTOM)= -3.160 E(TOP)= -3.090 LOCAL ORBITAL :E0_0002: E( 0)= -1.0100 E(BOTTOM)= -1.550 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 551LOs: 54 RKM= 7.99 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5718307 -3.5718307 -3.5633637 -3.5633637 -3.5595339 :EIG00006: -3.5576541 -3.1217106 -3.1216512 -3.1211962 -3.1211751 :EIG00011: -3.1207931 -3.1207931 -3.1207452 -3.1207452 -3.1200847 :EIG00016: -3.1200414 -0.6606174 -0.5692003 -0.0391627 0.0778700 :EIG00021: 0.0946685 0.0946685 0.1500971 0.1592880 0.1592880 :EIG00026: 0.2835674 0.2865067 0.3280319 0.3440759 0.3440759 :EIG00031: 0.3770967 0.4276287 0.5277211 0.5277211 0.5881983 :EIG00036: 0.7357264 0.7980147 0.8920941 0.8920941 0.9150724 :EIG00041: 1.2868105 1.3449680 1.3578608 1.3700186 1.3755277 :EIG00046: 1.3789218 1.3789218 1.4300923 1.4678746 1.4678746 :EIG00051: 1.5871769 1.5871769 1.6774362 1.7094607 1.8902837 :EIG00056: 1.9660869 ******************************************************** :KPT : NUMBER OF K-POINTS: 819 ------- FeSe.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00022: 22 0.081992 0.146811 2.00000000 :BAN00023: 23 0.100295 0.157419 2.00000000 :BAN00024: 24 0.121091 0.179235 2.00000000 :BAN00025: 25 0.156282 0.239622 2.00000000 :BAN00026: 26 0.201115 0.287355 2.00000000 :BAN00027: 27 0.222103 0.299965 2.00000000 :BAN00028: 28 0.224340 0.328032 2.00000000 :BAN00029: 29 0.267898 0.358030 1.92500036 :BAN00030: 30 0.267939 0.358030 1.86135730 :BAN00031: 31 0.305384 0.453755 0.11775798 :BAN00032: 32 0.305649 0.454995 0.09589739 :BAN00033: 33 0.392024 0.527721 0.00000000 :BAN00034: 34 0.392024 0.527721 0.00000000 :BAN00035: 35 0.588198 0.851689 0.00000000 :BAN00036: 36 0.694983 0.862324 0.00000000 :BAN00037: 37 0.771320 0.970639 0.00000000 Energy to separate low and high energystates: -0.08916 :NLDA : NUMBER OF ELECTRONS = 60.000 :FLDA : F E R M I - ENERGY = 0.82861 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 60.000 :FER : F E R M I - ENERGY = 0.42206 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.047327 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3852 6.4396 6.1783 0.0345 2.1285 4.3111 0.0000 1.3656 1.2243 1.2399 2.3485 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0625 -0.6212 6.0476 -3.5348 0.0565 -0.6156 0.0065 -0.7517 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3227 0.0526 0.3919 0.1026 6.1218 0.2521 0.0281 0.1456 :VZZ001: EFG INSIDE SPHERE 1 = 0.438710 UP TO R = 2.38000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.645851 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.4031 2.186410.0433 0.0107 0.7440 1.4424 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: 1.2989 -0.5904 0.0148 -0.6846 9.9819 -3.1209 0.0002 -2.7263 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.1042 0.0796 2.1716 0.0997 0.0615 0.2121 0.0105 0.2509 :VZZ002: EFG INSIDE SPHERE 2 = -4.145915 UP TO R = 2.11000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 60.000000 :SUM : SUM OF EIGENVALUES = -103.142303537 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.0265907421 = 26.1596155109 sum_i Sigma_oo(i)*n(i)/2= 81.8265462662 *n/2= 81.8645438095 :EORB -0.711166046142 ------- FeSe.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.462445072 Ry :2S 001: 2S -59.386793029 Ry :2PP001: 2P* -51.088949932 Ry :2P 001: 2P -50.171532475 Ry :3S 001: 3S -6.057965678 Ry 2.ATOM Se 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 1420.907 0.000 0.000 -1420.907 :1S 002: 1S -918.024923164 Ry :2S 002: 2S -117.290744867 Ry :2PP002: 2P* -105.138305752 Ry :2P 002: 2P -102.068929002 Ry :3S 002: 3S -14.904161484 Ry :3PP002: 3P* -10.748865906 Ry :3P 002: 3P -10.317319123 Ry ------- FeSe.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.825453 0.000000 14883.075007 14888.900460 :RTO002: 2 54.267733 0.000000 39112.286791 39166.554524 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 6.6136007 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0463945 :NTO002: TOTAL CHARGE IN SPHERE 2 = 31.6454538 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 120.00000 119.99730 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 6.6181642 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0445058 :OTO002: TOTAL CHARGE IN SPHERE 2 = 31.6464120 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 120.00000 120.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0027375 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0008564 :DIS : CHARGE DISTANCE ( 0.0027375 for atom 1 spin 1) 0.0017970 :BIG check (qbig,qrms,qtot) 0.913D-03 0.143D-02 0.180D-02 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 8.77649 DISTAN 0.0001456 :CHARG: CLM CHARGE TOTAL 3.20593 DISTAN 0.0005317 :REDuction and DMIX in Broyd: 1.0964 0.2000 :INFO : Dynamic rescale 0.551D+01 :INFO : Number of Memory Steps 8 Skipping 113 :INFO : Reduction 0.8757 Expected 0.1582 Next 0.1734 All 0.8914 :INFO : Bounds 0.213D-01 0.200D+00 0.577D+00 0.213D-01 :DIRM : MEMORY 8/8 RESCALE 5.508 RED 0.876 PRED 0.158 NEXT 0.173 :INFO : DMIXM and Projections 0.213D-01 0.173D+00 :DIRP : |BROYD|= 0.839D-03 |PRATT|= 0.985D-04 ANGLE= 71.5 DEGREES :DIRB : |BROYD|= 0.134D-02 |PRATT|= 0.680D-03 ANGLE= 62.3 DEGREES MSEC1 MIXING SCHEME WITH 0.021 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 6.6180010 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0445970 :CTO002: TOTAL CHARGE IN SPHERE 2 = 31.6464025 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 120.00000 120.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14812.665779 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 372.342 0.000 0.000 372.342 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 0.000 372.342 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 372.342000000 partial forces ------- FeSe.scf0 -------- --------- :ITE638:638. ITERATION --------- :NATO : 2 INDEPENDEND AND 4 TOTAL ATOMS IN UNITCELL SUBSTANCE: FeSe LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.12881 7.12881 10.43450 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 530.28024 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 80 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.31304E+00 :EFG001: EFG = 0.37939 *10**21 V / m**2 V20 TOT/SRF= 0.32856 -0.05185 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.18970 0.00000 0.00000 -0.18970 0.00000 0.00000 0.00000 -0.18970 0.00000 0.00000 -0.18970 0.00000 0.00000 0.00000 0.37939 0.00000 0.00000 0.37939 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 Se VCOUL-ZERO = 0.13080E+00 :EFG002: EFG = -4.10003 *10**21 V / m**2 V20 TOT/SRF= -3.55073 0.01030 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 2.05001 0.00000 0.00000 2.05001 0.00000 0.00000 0.00000 2.05001 0.00000 0.00000 2.05001 0.00000 0.00000 0.00000 -4.10003 0.00000 0.00000 -4.10003 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 1792.354 0.000 0.000 1792.354 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.5526546E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.5526546E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4437641E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4437641E-03 :DEN : DENSITY INTEGRALS = -6223.940617 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.65995 0.65266 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.42777 -0.65995 -0.76782 v5,v5c,v5x 0.17338 0.65266 -0.47928 :VZERY:v0,v0c,v0x -0.69294 0.00000 -0.69294 v5,v5c,v5x -0.69294 0.00000 -0.69294 :VZERX:v0,v0c,v0x 0.07547 0.75341 -0.67794 v5,v5c,v5x 0.07547 0.75341 -0.67794 ------- FeSe.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5675 E(BOTTOM)= -3.605 E(TOP)= -3.530 LOCAL ORBITAL :E2_0001: E( 2)= 0.2350 E(BOTTOM)= -0.010 E(TOP)= 0.480 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Se :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= 0.3000 APW+lo :E2_0002: E( 2)= -3.1250 E(BOTTOM)= -3.160 E(TOP)= -3.090 LOCAL ORBITAL :E0_0002: E( 0)= -1.0100 E(BOTTOM)= -1.550 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 551LOs: 54 RKM= 7.99 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5717737 -3.5717737 -3.5633064 -3.5633064 -3.5594684 :EIG00006: -3.5575885 -3.1217136 -3.1216541 -3.1211990 -3.1211780 :EIG00011: -3.1207979 -3.1207979 -3.1207500 -3.1207500 -3.1200902 :EIG00016: -3.1200469 -0.6606209 -0.5692045 -0.0391613 0.0778938 :EIG00021: 0.0946945 0.0946945 0.1501427 0.1592971 0.1592971 :EIG00026: 0.2836150 0.2865431 0.3280843 0.3441155 0.3441155 :EIG00031: 0.3771488 0.4276198 0.5277372 0.5277372 0.5881985 :EIG00036: 0.7357475 0.7980204 0.8920928 0.8920928 0.9150673 :EIG00041: 1.2868006 1.3449547 1.3578530 1.3700097 1.3755188 :EIG00046: 1.3789278 1.3789278 1.4300855 1.4678611 1.4678611 :EIG00051: 1.5871654 1.5871654 1.6774438 1.7094632 1.8902890 :EIG00056: 1.9660892 ******************************************************** :KPT : NUMBER OF K-POINTS: 819 ------- FeSe.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00022: 22 0.082014 0.146819 2.00000000 :BAN00023: 23 0.100313 0.157464 2.00000000 :BAN00024: 24 0.121115 0.179251 2.00000000 :BAN00025: 25 0.156290 0.239669 2.00000000 :BAN00026: 26 0.201157 0.287404 2.00000000 :BAN00027: 27 0.222139 0.299992 2.00000000 :BAN00028: 28 0.224379 0.328084 2.00000000 :BAN00029: 29 0.267949 0.358068 1.92501344 :BAN00030: 30 0.267990 0.358068 1.86129421 :BAN00031: 31 0.305437 0.453775 0.11777431 :BAN00032: 32 0.305702 0.455015 0.09591805 :BAN00033: 33 0.392071 0.527737 0.00000000 :BAN00034: 34 0.392071 0.527737 0.00000000 :BAN00035: 35 0.588198 0.851693 0.00000000 :BAN00036: 36 0.694992 0.862318 0.00000000 :BAN00037: 37 0.771316 0.970643 0.00000000 Energy to separate low and high energystates: -0.08916 :NLDA : NUMBER OF ELECTRONS = 60.000 :FLDA : F E R M I - ENERGY = 0.82865 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 60.000 :FER : F E R M I - ENERGY = 0.42210 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.046998 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3852 6.4396 6.1780 0.0345 2.1285 4.3110 0.0000 1.3655 1.2242 1.2399 2.3483 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0625 -0.6212 6.0476 -3.5348 0.0565 -0.6156 0.0065 -0.7518 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3227 0.0526 0.3919 0.1026 6.1215 0.2522 0.0281 0.1456 :VZZ001: EFG INSIDE SPHERE 1 = 0.441885 UP TO R = 2.38000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.646007 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.4031 2.186510.0433 0.0107 0.7441 1.4425 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: 1.2989 -0.5904 0.0147 -0.6846 9.9819 -3.1209 0.0002 -2.7262 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.1041 0.0796 2.1718 0.0998 0.0615 0.2122 0.0105 0.2509 :VZZ002: EFG INSIDE SPHERE 2 = -4.148478 UP TO R = 2.11000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 60.000000 :SUM : SUM OF EIGENVALUES = -103.141040781 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.0265907421 = 26.1596155109 sum_i Sigma_oo(i)*n(i)/2= 81.8265462662 *n/2= 81.8645438095 :EORB -0.711166046142 ------- FeSe.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.462365409 Ry :2S 001: 2S -59.386716301 Ry :2PP001: 2P* -51.088872870 Ry :2P 001: 2P -50.171455449 Ry :3S 001: 3S -6.057904227 Ry 2.ATOM Se 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 1420.531 0.000 0.000 -1420.531 :1S 002: 1S -918.024907774 Ry :2S 002: 2S -117.290733441 Ry :2PP002: 2P* -105.138293369 Ry :2P 002: 2P -102.068916744 Ry :3S 002: 3S -14.904165383 Ry :3PP002: 3P* -10.748869838 Ry :3P 002: 3P -10.317323347 Ry ------- FeSe.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.825268 0.000000 14883.074033 14888.899301 :RTO002: 2 54.267542 0.000000 39112.286549 39166.554091 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 6.6139491 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0460648 :NTO002: TOTAL CHARGE IN SPHERE 2 = 31.6456092 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 120.00000 119.99730 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 6.6180010 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0445970 :OTO002: TOTAL CHARGE IN SPHERE 2 = 31.6464025 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 120.00000 120.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0024801 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0007043 :DIS : CHARGE DISTANCE ( 0.0024801 for atom 1 spin 1) 0.0015922 :BIG check (qbig,qrms,qtot) 0.827D-03 0.129D-02 0.159D-02 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 8.77633 DISTAN 0.0001251 :CHARG: CLM CHARGE TOTAL 3.20593 DISTAN 0.0004792 :REDuction and DMIX in Broyd: 1.0968 0.2000 :INFO : Dynamic rescale 0.567D+01 :INFO : Number of Memory Steps 8 Skipping 114 :INFO : Reduction 0.8806 Expected 0.1734 Next 0.1876 All 0.9004 :INFO : Bounds 0.237D-01 0.200D+00 0.533D+00 0.237D-01 :DIRM : MEMORY 8/8 RESCALE 5.670 RED 0.881 PRED 0.173 NEXT 0.188 :INFO : DMIXM and Projections 0.237D-01 0.188D+00 :DIRP : |BROYD|= 0.215D-03 |PRATT|= 0.968D-04 ANGLE= 63.9 DEGREES :DIRB : |BROYD|= 0.368D-03 |PRATT|= 0.680D-03 ANGLE= 70.8 DEGREES MSEC1 MIXING SCHEME WITH 0.024 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 6.6180166 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0446200 :CTO002: TOTAL CHARGE IN SPHERE 2 = 31.6463717 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 120.00000 120.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14812.665703 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 371.823 0.000 0.000 371.823 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 371.823 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 371.823000000 partial forces ------- FeSe.scf0 -------- --------- :ITE639:639. ITERATION --------- :NATO : 2 INDEPENDEND AND 4 TOTAL ATOMS IN UNITCELL SUBSTANCE: FeSe LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.12881 7.12881 10.43450 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 530.28024 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 80 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.31306E+00 :EFG001: EFG = 0.38209 *10**21 V / m**2 V20 TOT/SRF= 0.33090 -0.05183 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.19104 0.00000 0.00000 -0.19104 0.00000 0.00000 0.00000 -0.19104 0.00000 0.00000 -0.19104 0.00000 0.00000 0.00000 0.38209 0.00000 0.00000 0.38209 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 Se VCOUL-ZERO = 0.13079E+00 :EFG002: EFG = -4.09826 *10**21 V / m**2 V20 TOT/SRF= -3.54920 0.01030 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 2.04913 0.00000 0.00000 2.04913 0.00000 0.00000 0.00000 2.04913 0.00000 0.00000 2.04913 0.00000 0.00000 0.00000 -4.09826 0.00000 0.00000 -4.09826 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 1792.094 0.000 0.000 1792.094 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.5525197E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.5525197E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4437890E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4437890E-03 :DEN : DENSITY INTEGRALS = -6223.940836 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.65992 0.65264 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.42775 -0.65992 -0.76783 v5,v5c,v5x 0.17336 0.65264 -0.47928 :VZERY:v0,v0c,v0x -0.69294 0.00000 -0.69294 v5,v5c,v5x -0.69294 0.00000 -0.69294 :VZERX:v0,v0c,v0x 0.07547 0.75341 -0.67794 v5,v5c,v5x 0.07547 0.75341 -0.67794 ------- FeSe.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5675 E(BOTTOM)= -3.605 E(TOP)= -3.530 LOCAL ORBITAL :E2_0001: E( 2)= 0.2350 E(BOTTOM)= -0.010 E(TOP)= 0.480 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Se :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= 0.3000 APW+lo :E2_0002: E( 2)= -3.1250 E(BOTTOM)= -3.160 E(TOP)= -3.090 LOCAL ORBITAL :E0_0002: E( 0)= -1.0100 E(BOTTOM)= -1.550 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 551LOs: 54 RKM= 7.99 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5717468 -3.5717468 -3.5632794 -3.5632794 -3.5594484 :EIG00006: -3.5575684 -3.1217313 -3.1216718 -3.1212167 -3.1211956 :EIG00011: -3.1208157 -3.1208157 -3.1207679 -3.1207679 -3.1201081 :EIG00016: -3.1200648 -0.6606258 -0.5692113 -0.0391598 0.0779070 :EIG00021: 0.0947044 0.0947044 0.1501676 0.1592995 0.1592995 :EIG00026: 0.2836321 0.2865557 0.3281109 0.3441314 0.3441314 :EIG00031: 0.3771761 0.4276159 0.5277405 0.5277405 0.5881997 :EIG00036: 0.7357578 0.7980242 0.8920960 0.8920960 0.9150665 :EIG00041: 1.2867968 1.3449536 1.3578492 1.3700079 1.3755201 :EIG00046: 1.3789363 1.3789363 1.4300842 1.4678567 1.4678567 :EIG00051: 1.5871611 1.5871611 1.6774498 1.7094655 1.8902911 :EIG00056: 1.9660942 ******************************************************** :KPT : NUMBER OF K-POINTS: 819 ------- FeSe.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00022: 22 0.082022 0.146822 2.00000000 :BAN00023: 23 0.100322 0.157489 2.00000000 :BAN00024: 24 0.121125 0.179257 2.00000000 :BAN00025: 25 0.156292 0.239692 2.00000000 :BAN00026: 26 0.201176 0.287421 2.00000000 :BAN00027: 27 0.222158 0.300001 2.00000000 :BAN00028: 28 0.224397 0.328111 2.00000000 :BAN00029: 29 0.267971 0.358083 1.92502537 :BAN00030: 30 0.268010 0.358083 1.86126643 :BAN00031: 31 0.305458 0.453783 0.11778316 :BAN00032: 32 0.305723 0.455022 0.09592504 :BAN00033: 33 0.392091 0.527741 0.00000000 :BAN00034: 34 0.392091 0.527741 0.00000000 :BAN00035: 35 0.588200 0.851696 0.00000000 :BAN00036: 36 0.694997 0.862319 0.00000000 :BAN00037: 37 0.771319 0.970647 0.00000000 Energy to separate low and high energystates: -0.08916 :NLDA : NUMBER OF ELECTRONS = 60.000 :FLDA : F E R M I - ENERGY = 0.82867 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 60.000 :FER : F E R M I - ENERGY = 0.42212 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.046848 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3852 6.4396 6.1778 0.0345 2.1285 4.3110 0.0000 1.3655 1.2242 1.2399 2.3483 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0625 -0.6212 6.0476 -3.5347 0.0565 -0.6157 0.0065 -0.7518 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3227 0.0526 0.3919 0.1027 6.1214 0.2522 0.0281 0.1456 :VZZ001: EFG INSIDE SPHERE 1 = 0.440219 UP TO R = 2.38000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.646100 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.4031 2.186610.0433 0.0107 0.7441 1.4425 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: 1.2990 -0.5904 0.0147 -0.6846 9.9819 -3.1209 0.0002 -2.7262 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.1041 0.0796 2.1719 0.0998 0.0615 0.2122 0.0105 0.2510 :VZZ002: EFG INSIDE SPHERE 2 = -4.149598 UP TO R = 2.11000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 60.000000 :SUM : SUM OF EIGENVALUES = -103.140843511 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.0265907421 = 26.1596155109 sum_i Sigma_oo(i)*n(i)/2= 81.8265462662 *n/2= 81.8645438095 :EORB -0.711166046142 ------- FeSe.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.462335268 Ry :2S 001: 2S -59.386688604 Ry :2PP001: 2P* -51.088844894 Ry :2P 001: 2P -50.171427498 Ry :3S 001: 3S -6.057879309 Ry 2.ATOM Se 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 1420.408 0.000 0.000 -1420.408 :1S 002: 1S -918.024924724 Ry :2S 002: 2S -117.290749277 Ry :2PP002: 2P* -105.138309249 Ry :2P 002: 2P -102.068932616 Ry :3S 002: 3S -14.904183543 Ry :3PP002: 3P* -10.748887967 Ry :3P 002: 3P -10.317341510 Ry ------- FeSe.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.825117 0.000000 14883.073907 14888.899023 :RTO002: 2 54.267754 0.000000 39112.286482 39166.554236 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 6.6140621 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0459148 :NTO002: TOTAL CHARGE IN SPHERE 2 = 31.6457028 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 120.00000 119.99730 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 6.6180166 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0446200 :OTO002: TOTAL CHARGE IN SPHERE 2 = 31.6463717 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 120.00000 120.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0024023 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0005937 :DIS : CHARGE DISTANCE ( 0.0024023 for atom 1 spin 1) 0.0014980 :BIG check (qbig,qrms,qtot) 0.801D-03 0.124D-02 0.150D-02 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 8.77630 DISTAN 0.0001151 :CHARG: CLM CHARGE TOTAL 3.20593 DISTAN 0.0004612 :REDuction and DMIX in Broyd: 1.0970 0.2000 :INFO : Dynamic rescale 0.568D+01 :INFO : Number of Memory Steps 8 Skipping 115 :INFO : Reduction 0.9417 Expected 0.1876 Next 0.1878 All 0.9616 :INFO : Bounds 0.246D-01 0.200D+00 0.532D+00 0.246D-01 :DIRM : MEMORY 8/8 RESCALE 5.680 RED 0.942 PRED 0.188 NEXT 0.188 :INFO : DMIXM and Projections 0.246D-01 0.188D+00 :DIRP : |BROYD|= 0.479D-03 |PRATT|= 0.928D-04 ANGLE= 74.6 DEGREES :DIRB : |BROYD|= 0.753D-03 |PRATT|= 0.680D-03 ANGLE= 83.6 DEGREES MSEC1 MIXING SCHEME WITH 0.025 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 6.6181269 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0446240 :CTO002: TOTAL CHARGE IN SPHERE 2 = 31.6463126 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 120.00000 120.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14812.665670 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 371.686 0.000 0.000 371.686 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 371.686 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 371.686000000 partial forces ------- FeSe.scf0 -------- --------- :ITE640:640. ITERATION --------- :NATO : 2 INDEPENDEND AND 4 TOTAL ATOMS IN UNITCELL SUBSTANCE: FeSe LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.12881 7.12881 10.43450 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 530.28024 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 80 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.31308E+00 :EFG001: EFG = 0.38750 *10**21 V / m**2 V20 TOT/SRF= 0.33559 -0.05181 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.19375 0.00000 0.00000 -0.19375 0.00000 0.00000 0.00000 -0.19375 0.00000 0.00000 -0.19375 0.00000 0.00000 0.00000 0.38750 0.00000 0.00000 0.38750 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 Se VCOUL-ZERO = 0.13077E+00 :EFG002: EFG = -4.09777 *10**21 V / m**2 V20 TOT/SRF= -3.54877 0.01030 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 2.04889 0.00000 0.00000 2.04889 0.00000 0.00000 0.00000 2.04889 0.00000 0.00000 2.04889 0.00000 0.00000 0.00000 -4.09777 0.00000 0.00000 -4.09777 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 1792.181 0.000 0.000 1792.181 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.5522598E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.5522598E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4438364E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4438364E-03 :DEN : DENSITY INTEGRALS = -6223.939605 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.65992 0.65263 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.42776 -0.65992 -0.76784 v5,v5c,v5x 0.17335 0.65263 -0.47928 :VZERY:v0,v0c,v0x -0.69294 0.00000 -0.69294 v5,v5c,v5x -0.69294 0.00000 -0.69294 :VZERX:v0,v0c,v0x 0.07548 0.75343 -0.67795 v5,v5c,v5x 0.07548 0.75343 -0.67795 ------- FeSe.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5675 E(BOTTOM)= -3.605 E(TOP)= -3.530 LOCAL ORBITAL :E2_0001: E( 2)= 0.2350 E(BOTTOM)= -0.010 E(TOP)= 0.480 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Se :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= 0.3000 APW+lo :E2_0002: E( 2)= -3.1250 E(BOTTOM)= -3.160 E(TOP)= -3.090 LOCAL ORBITAL :E0_0002: E( 0)= -1.0100 E(BOTTOM)= -1.550 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 551LOs: 54 RKM= 7.99 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5717162 -3.5717162 -3.5632487 -3.5632487 -3.5594319 :EIG00006: -3.5575520 -3.1217706 -3.1217111 -3.1212559 -3.1212349 :EIG00011: -3.1208550 -3.1208550 -3.1208071 -3.1208071 -3.1201472 :EIG00016: -3.1201039 -0.6606347 -0.5692238 -0.0391577 0.0779224 :EIG00021: 0.0947138 0.0947138 0.1501973 0.1593006 0.1593006 :EIG00026: 0.2836489 0.2865679 0.3281415 0.3441477 0.3441477 :EIG00031: 0.3772089 0.4276133 0.5277417 0.5277417 0.5882023 :EIG00036: 0.7357700 0.7980302 0.8921024 0.8921024 0.9150674 :EIG00041: 1.2867942 1.3449587 1.3578448 1.3700085 1.3755275 :EIG00046: 1.3789495 1.3789495 1.4300839 1.4678547 1.4678547 :EIG00051: 1.5871587 1.5871587 1.6774638 1.7094692 1.8902957 :EIG00056: 1.9661036 ******************************************************** :KPT : NUMBER OF K-POINTS: 819 ------- FeSe.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00022: 22 0.082030 0.146825 2.00000000 :BAN00023: 23 0.100333 0.157518 2.00000000 :BAN00024: 24 0.121135 0.179260 2.00000000 :BAN00025: 25 0.156293 0.239719 2.00000000 :BAN00026: 26 0.201196 0.287439 2.00000000 :BAN00027: 27 0.222180 0.300010 2.00000000 :BAN00028: 28 0.224418 0.328142 2.00000000 :BAN00029: 29 0.267995 0.358098 1.92504119 :BAN00030: 30 0.268031 0.358098 1.86123595 :BAN00031: 31 0.305480 0.453790 0.11779225 :BAN00032: 32 0.305744 0.455028 0.09593061 :BAN00033: 33 0.392112 0.527742 0.00000000 :BAN00034: 34 0.392112 0.527742 0.00000000 :BAN00035: 35 0.588202 0.851698 0.00000000 :BAN00036: 36 0.695006 0.862324 0.00000000 :BAN00037: 37 0.771326 0.970653 0.00000000 Energy to separate low and high energystates: -0.08916 :NLDA : NUMBER OF ELECTRONS = 60.000 :FLDA : F E R M I - ENERGY = 0.82869 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 60.000 :FER : F E R M I - ENERGY = 0.42214 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.046684 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3852 6.4396 6.1777 0.0345 2.1285 4.3110 0.0000 1.3655 1.2241 1.2398 2.3482 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0625 -0.6212 6.0476 -3.5347 0.0564 -0.6157 0.0065 -0.7518 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3227 0.0526 0.3919 0.1027 6.1212 0.2522 0.0281 0.1456 :VZZ001: EFG INSIDE SPHERE 1 = 0.436379 UP TO R = 2.38000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.646224 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.4031 2.186710.0433 0.0107 0.7442 1.4426 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: 1.2990 -0.5904 0.0147 -0.6847 9.9819 -3.1209 0.0002 -2.7263 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.1041 0.0796 2.1720 0.0998 0.0615 0.2122 0.0105 0.2510 :VZZ002: EFG INSIDE SPHERE 2 = -4.150885 UP TO R = 2.11000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 60.000000 :SUM : SUM OF EIGENVALUES = -103.141058942 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.0265907421 = 26.1596155109 sum_i Sigma_oo(i)*n(i)/2= 81.8265462662 *n/2= 81.8645438095 :EORB -0.711166046142 ------- FeSe.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.462299705 Ry :2S 001: 2S -59.386658560 Ry :2PP001: 2P* -51.088814178 Ry :2P 001: 2P -50.171396841 Ry :3S 001: 3S -6.057853231 Ry 2.ATOM Se 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 1420.457 0.000 0.000 -1420.457 :1S 002: 1S -918.024984635 Ry :2S 002: 2S -117.290800516 Ry :2PP002: 2P* -105.138361834 Ry :2P 002: 2P -102.068985015 Ry :3S 002: 3S -14.904223798 Ry :3PP002: 3P* -10.748928148 Ry :3P 002: 3P -10.317381478 Ry ------- FeSe.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.824910 0.000000 14883.073940 14888.898850 :RTO002: 2 54.268319 0.000000 39112.286600 39166.554919 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 6.6141419 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0457515 :NTO002: TOTAL CHARGE IN SPHERE 2 = 31.6458261 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 120.00000 119.99730 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 6.6181269 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0446240 :OTO002: TOTAL CHARGE IN SPHERE 2 = 31.6463126 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 120.00000 120.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0023375 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0004332 :DIS : CHARGE DISTANCE ( 0.0023375 for atom 1 spin 1) 0.0013854 :BIG check (qbig,qrms,qtot) 0.779D-03 0.119D-02 0.139D-02 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 8.77631 DISTAN 0.0001050 :CHARG: CLM CHARGE TOTAL 3.20593 DISTAN 0.0004439 :REDuction and DMIX in Broyd: 1.0972 0.2000 :INFO : Dynamic rescale 0.589D+01 :INFO : Number of Memory Steps 8 Skipping 116 :INFO : Reduction 0.9374 Expected 0.1878 Next 0.1966 All 0.9615 :INFO : Bounds 0.256D-01 0.200D+00 0.509D+00 0.256D-01 :DIRM : MEMORY 8/8 RESCALE 5.886 RED 0.937 PRED 0.188 NEXT 0.197 :INFO : DMIXM and Projections 0.256D-01 0.197D+00 :DIRP : |BROYD|= 0.281D-03 |PRATT|= 0.912D-04 ANGLE= 96.8 DEGREES :DIRB : |BROYD|= 0.490D-03 |PRATT|= 0.681D-03 ANGLE= 63.9 DEGREES MSEC1 MIXING SCHEME WITH 0.026 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 6.6181241 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0446159 :CTO002: TOTAL CHARGE IN SPHERE 2 = 31.6463220 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 120.00000 120.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14812.665635 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 371.724 0.000 0.000 371.724 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 371.724 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 371.724000000 partial forces ------- FeSe.scf0 -------- --------- :ITE641:641. ITERATION --------- :NATO : 2 INDEPENDEND AND 4 TOTAL ATOMS IN UNITCELL SUBSTANCE: FeSe LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.12881 7.12881 10.43450 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 530.28024 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 80 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.31308E+00 :EFG001: EFG = 0.39054 *10**21 V / m**2 V20 TOT/SRF= 0.33822 -0.05182 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.19527 0.00000 0.00000 -0.19527 0.00000 0.00000 0.00000 -0.19527 0.00000 0.00000 -0.19527 0.00000 0.00000 0.00000 0.39054 0.00000 0.00000 0.39054 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 Se VCOUL-ZERO = 0.13078E+00 :EFG002: EFG = -4.09460 *10**21 V / m**2 V20 TOT/SRF= -3.54603 0.01031 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 2.04730 0.00000 0.00000 2.04730 0.00000 0.00000 0.00000 2.04730 0.00000 0.00000 2.04730 0.00000 0.00000 0.00000 -4.09460 0.00000 0.00000 -4.09460 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 1792.330 0.000 0.000 1792.330 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.5519666E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.5519666E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4438752E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4438752E-03 :DEN : DENSITY INTEGRALS = -6223.938739 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.65992 0.65263 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.42777 -0.65992 -0.76785 v5,v5c,v5x 0.17336 0.65263 -0.47928 :VZERY:v0,v0c,v0x -0.69294 0.00000 -0.69294 v5,v5c,v5x -0.69294 0.00000 -0.69294 :VZERX:v0,v0c,v0x 0.07548 0.75343 -0.67795 v5,v5c,v5x 0.07548 0.75343 -0.67795 ------- FeSe.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5675 E(BOTTOM)= -3.605 E(TOP)= -3.530 LOCAL ORBITAL :E2_0001: E( 2)= 0.2350 E(BOTTOM)= -0.010 E(TOP)= 0.480 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Se :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= 0.3000 APW+lo :E2_0002: E( 2)= -3.1250 E(BOTTOM)= -3.160 E(TOP)= -3.090 LOCAL ORBITAL :E0_0002: E( 0)= -1.0100 E(BOTTOM)= -1.550 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 551LOs: 54 RKM= 7.99 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5717220 -3.5717220 -3.5632545 -3.5632545 -3.5594404 :EIG00006: -3.5575604 -3.1217753 -3.1217158 -3.1212606 -3.1212395 :EIG00011: -3.1208602 -3.1208602 -3.1208124 -3.1208124 -3.1201525 :EIG00016: -3.1201092 -0.6606340 -0.5692224 -0.0391601 0.0779182 :EIG00021: 0.0947101 0.0947101 0.1501907 0.1592996 0.1592996 :EIG00026: 0.2836421 0.2865627 0.3281356 0.3441418 0.3441418 :EIG00031: 0.3772030 0.4276138 0.5277405 0.5277405 0.5882021 :EIG00036: 0.7357687 0.7980269 0.8920998 0.8920998 0.9150648 :EIG00041: 1.2867929 1.3449583 1.3578446 1.3700083 1.3755267 :EIG00046: 1.3789456 1.3789456 1.4300830 1.4678552 1.4678552 :EIG00051: 1.5871594 1.5871594 1.6774703 1.7094671 1.8902998 :EIG00056: 1.9661009 ******************************************************** :KPT : NUMBER OF K-POINTS: 819 ------- FeSe.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00022: 22 0.082027 0.146824 2.00000000 :BAN00023: 23 0.100330 0.157512 2.00000000 :BAN00024: 24 0.121132 0.179258 2.00000000 :BAN00025: 25 0.156292 0.239713 2.00000000 :BAN00026: 26 0.201190 0.287432 2.00000000 :BAN00027: 27 0.222175 0.300006 2.00000000 :BAN00028: 28 0.224411 0.328136 2.00000000 :BAN00029: 29 0.267988 0.358092 1.92503893 :BAN00030: 30 0.268024 0.358092 1.86124154 :BAN00031: 31 0.305473 0.453787 0.11778698 :BAN00032: 32 0.305737 0.455026 0.09592571 :BAN00033: 33 0.392107 0.527741 0.00000000 :BAN00034: 34 0.392107 0.527741 0.00000000 :BAN00035: 35 0.588202 0.851696 0.00000000 :BAN00036: 36 0.695005 0.862323 0.00000000 :BAN00037: 37 0.771325 0.970651 0.00000000 Energy to separate low and high energystates: -0.08916 :NLDA : NUMBER OF ELECTRONS = 60.000 :FLDA : F E R M I - ENERGY = 0.82868 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 60.000 :FER : F E R M I - ENERGY = 0.42213 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.046729 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3852 6.4396 6.1777 0.0345 2.1285 4.3110 0.0000 1.3655 1.2241 1.2398 2.3483 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0625 -0.6212 6.0476 -3.5347 0.0564 -0.6157 0.0065 -0.7518 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3227 0.0526 0.3919 0.1027 6.1213 0.2522 0.0281 0.1456 :VZZ001: EFG INSIDE SPHERE 1 = 0.435508 UP TO R = 2.38000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.646195 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.4031 2.186710.0433 0.0107 0.7441 1.4426 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: 1.2990 -0.5904 0.0147 -0.6847 9.9819 -3.1210 0.0002 -2.7262 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.1041 0.0796 2.1720 0.0998 0.0615 0.2122 0.0105 0.2510 :VZZ002: EFG INSIDE SPHERE 2 = -4.150907 UP TO R = 2.11000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 60.000000 :SUM : SUM OF EIGENVALUES = -103.141333710 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.0265907421 = 26.1596155109 sum_i Sigma_oo(i)*n(i)/2= 81.8265462662 *n/2= 81.8645438095 :EORB -0.711166046142 ------- FeSe.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.462294499 Ry :2S 001: 2S -59.386658111 Ry :2PP001: 2P* -51.088813154 Ry :2P 001: 2P -50.171395869 Ry :3S 001: 3S -6.057859850 Ry 2.ATOM Se 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 1420.547 0.000 0.000 -1420.547 :1S 002: 1S -918.025016875 Ry :2S 002: 2S -117.290824134 Ry :2PP002: 2P* -105.138387053 Ry :2P 002: 2P -102.069010010 Ry :3S 002: 3S -14.904229160 Ry :3PP002: 3P* -10.748933521 Ry :3P 002: 3P -10.317386544 Ry ------- FeSe.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.824978 0.000000 14883.073642 14888.898620 :RTO002: 2 54.268287 0.000000 39112.287021 39166.555309 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 6.6141102 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0457958 :NTO002: TOTAL CHARGE IN SPHERE 2 = 31.6457977 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 120.00000 119.99730 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 6.6181241 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0446159 :OTO002: TOTAL CHARGE IN SPHERE 2 = 31.6463220 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 120.00000 120.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0023209 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0004691 :DIS : CHARGE DISTANCE ( 0.0023209 for atom 1 spin 1) 0.0013950 :BIG check (qbig,qrms,qtot) 0.774D-03 0.118D-02 0.139D-02 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 8.77628 DISTAN 0.0001076 :CHARG: CLM CHARGE TOTAL 3.20593 DISTAN 0.0004430 :REDuction and DMIX in Broyd: 1.0972 0.2000 :INFO : Dynamic rescale 0.590D+01 :INFO : Number of Memory Steps 8 Skipping 117 :INFO : Reduction 1.0115 Expected 0.1966 Next 0.1952 All 0.9986 :INFO : Bounds 0.257D-01 0.200D+00 0.512D+00 0.257D-01 :DIRM : MEMORY 8/8 RESCALE 5.904 RED 1.011 PRED 0.197 NEXT 0.195 :INFO : DMIXM and Projections 0.257D-01 0.195D+00 :DIRP : |BROYD|= 0.122D-03 |PRATT|= 0.939D-04 ANGLE= 61.8 DEGREES :DIRB : |BROYD|= 0.210D-03 |PRATT|= 0.681D-03 ANGLE= 103.2 DEGREES MSEC1 MIXING SCHEME WITH 0.026 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 6.6181088 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0446266 :CTO002: TOTAL CHARGE IN SPHERE 2 = 31.6463190 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 120.00000 120.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14812.665644 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 371.783 0.000 0.000 371.783 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 371.783 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 371.783000000 partial forces ------- FeSe.scf0 -------- --------- :ITE642:642. ITERATION --------- :NATO : 2 INDEPENDEND AND 4 TOTAL ATOMS IN UNITCELL SUBSTANCE: FeSe LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.12881 7.12881 10.43450 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 530.28024 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 80 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.31308E+00 :EFG001: EFG = 0.39054 *10**21 V / m**2 V20 TOT/SRF= 0.33822 -0.05181 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.19527 0.00000 0.00000 -0.19527 0.00000 0.00000 0.00000 -0.19527 0.00000 0.00000 -0.19527 0.00000 0.00000 0.00000 0.39054 0.00000 0.00000 0.39054 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 Se VCOUL-ZERO = 0.13077E+00 :EFG002: EFG = -4.09638 *10**21 V / m**2 V20 TOT/SRF= -3.54757 0.01031 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 2.04819 0.00000 0.00000 2.04819 0.00000 0.00000 0.00000 2.04819 0.00000 0.00000 2.04819 0.00000 0.00000 0.00000 -4.09638 0.00000 0.00000 -4.09638 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 1792.001 0.000 0.000 1792.001 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.5520651E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.5520651E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4438597E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4438597E-03 :DEN : DENSITY INTEGRALS = -6223.939053 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.65991 0.65262 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.42775 -0.65991 -0.76784 v5,v5c,v5x 0.17335 0.65262 -0.47928 :VZERY:v0,v0c,v0x -0.69294 0.00000 -0.69294 v5,v5c,v5x -0.69294 0.00000 -0.69294 :VZERX:v0,v0c,v0x 0.07548 0.75342 -0.67795 v5,v5c,v5x 0.07548 0.75342 -0.67795 ------- FeSe.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5675 E(BOTTOM)= -3.605 E(TOP)= -3.530 LOCAL ORBITAL :E2_0001: E( 2)= 0.2350 E(BOTTOM)= -0.010 E(TOP)= 0.480 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Se :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= 0.3000 APW+lo :E2_0002: E( 2)= -3.1250 E(BOTTOM)= -3.160 E(TOP)= -3.090 LOCAL ORBITAL :E0_0002: E( 0)= -1.0100 E(BOTTOM)= -1.550 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 551LOs: 54 RKM= 7.99 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5717170 -3.5717170 -3.5632495 -3.5632495 -3.5594385 :EIG00006: -3.5575585 -3.1217746 -3.1217151 -3.1212599 -3.1212388 :EIG00011: -3.1208593 -3.1208593 -3.1208114 -3.1208114 -3.1201515 :EIG00016: -3.1201082 -0.6606343 -0.5692231 -0.0391599 0.0779218 :EIG00021: 0.0947122 0.0947122 0.1501967 0.1593002 0.1593002 :EIG00026: 0.2836444 0.2865637 0.3281415 0.3441445 0.3441445 :EIG00031: 0.3772087 0.4276115 0.5277402 0.5277402 0.5882021 :EIG00036: 0.7357704 0.7980270 0.8921005 0.8921005 0.9150646 :EIG00041: 1.2867910 1.3449561 1.3578435 1.3700073 1.3755254 :EIG00046: 1.3789482 1.3789482 1.4300833 1.4678531 1.4678531 :EIG00051: 1.5871569 1.5871569 1.6774661 1.7094672 1.8902974 :EIG00056: 1.9661013 ******************************************************** :KPT : NUMBER OF K-POINTS: 819 ------- FeSe.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00022: 22 0.082029 0.146825 2.00000000 :BAN00023: 23 0.100332 0.157517 2.00000000 :BAN00024: 24 0.121134 0.179260 2.00000000 :BAN00025: 25 0.156292 0.239718 2.00000000 :BAN00026: 26 0.201193 0.287434 2.00000000 :BAN00027: 27 0.222179 0.300006 2.00000000 :BAN00028: 28 0.224415 0.328141 2.00000000 :BAN00029: 29 0.267993 0.358095 1.92504376 :BAN00030: 30 0.268028 0.358095 1.86123727 :BAN00031: 31 0.305476 0.453788 0.11779113 :BAN00032: 32 0.305741 0.455026 0.09592784 :BAN00033: 33 0.392110 0.527740 0.00000000 :BAN00034: 34 0.392110 0.527740 0.00000000 :BAN00035: 35 0.588202 0.851697 0.00000000 :BAN00036: 36 0.695004 0.862322 0.00000000 :BAN00037: 37 0.771324 0.970651 0.00000000 Energy to separate low and high energystates: -0.08916 :NLDA : NUMBER OF ELECTRONS = 60.000 :FLDA : F E R M I - ENERGY = 0.82868 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 60.000 :FER : F E R M I - ENERGY = 0.42214 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.046696 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3852 6.4396 6.1777 0.0345 2.1285 4.3110 0.0000 1.3655 1.2241 1.2398 2.3483 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0625 -0.6212 6.0476 -3.5347 0.0564 -0.6157 0.0065 -0.7518 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3227 0.0526 0.3919 0.1027 6.1212 0.2522 0.0281 0.1456 :VZZ001: EFG INSIDE SPHERE 1 = 0.434688 UP TO R = 2.38000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.646214 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.4031 2.186710.0433 0.0107 0.7442 1.4426 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: 1.2990 -0.5904 0.0147 -0.6847 9.9819 -3.1210 0.0002 -2.7263 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.1041 0.0796 2.1720 0.0998 0.0615 0.2122 0.0105 0.2510 :VZZ002: EFG INSIDE SPHERE 2 = -4.151120 UP TO R = 2.11000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 60.000000 :SUM : SUM OF EIGENVALUES = -103.141214682 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.0265907421 = 26.1596155109 sum_i Sigma_oo(i)*n(i)/2= 81.8265462662 *n/2= 81.8645438095 :EORB -0.711166046142 ------- FeSe.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.462296343 Ry :2S 001: 2S -59.386658440 Ry :2PP001: 2P* -51.088813706 Ry :2P 001: 2P -50.171396401 Ry :3S 001: 3S -6.057856044 Ry 2.ATOM Se 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 1420.356 0.000 0.000 -1420.356 :1S 002: 1S -918.025005031 Ry :2S 002: 2S -117.290815835 Ry :2PP002: 2P* -105.138378099 Ry :2P 002: 2P -102.069001147 Ry :3S 002: 3S -14.904228172 Ry :3PP002: 3P* -10.748932528 Ry :3P 002: 3P -10.317385672 Ry ------- FeSe.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.824927 0.000000 14883.073709 14888.898636 :RTO002: 2 54.268259 0.000000 39112.286937 39166.555196 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 6.6141384 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0457630 :NTO002: TOTAL CHARGE IN SPHERE 2 = 31.6458164 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 120.00000 119.99730 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 6.6181088 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0446266 :OTO002: TOTAL CHARGE IN SPHERE 2 = 31.6463190 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 120.00000 120.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0023180 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0004486 :DIS : CHARGE DISTANCE ( 0.0023180 for atom 1 spin 1) 0.0013833 :BIG check (qbig,qrms,qtot) 0.773D-03 0.118D-02 0.138D-02 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 8.77626 DISTAN 0.0001047 :CHARG: CLM CHARGE TOTAL 3.20593 DISTAN 0.0004422 :REDuction and DMIX in Broyd: 1.0972 0.2000 :INFO : Dynamic rescale 0.614D+01 :INFO : Number of Memory Steps 8 Skipping 118 :INFO : Reduction 0.9856 Expected 0.1952 Next 0.1425 All 0.9976 :INFO : Bounds 0.257D-01 0.200D+00 0.702D+00 0.257D-01 :DIRM : MEMORY 8/8 RESCALE 6.140 RED 0.986 PRED 0.195 NEXT 0.142 :INFO : DMIXM and Projections 0.257D-01 0.142D+00 :DIRP : |BROYD|= 0.874D-03 |PRATT|= 0.952D-04 ANGLE= 41.7 DEGREES :DIRB : |BROYD|= 0.178D-02 |PRATT|= 0.681D-03 ANGLE= 82.7 DEGREES MSEC1 MIXING SCHEME WITH 0.026 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 6.6178660 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0447320 :CTO002: TOTAL CHARGE IN SPHERE 2 = 31.6463350 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 120.00000 120.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14812.665636 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 371.645 0.000 0.000 371.645 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 371.645 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 371.645000000 partial forces ------- FeSe.scf0 -------- --------- :ITE643:643. ITERATION --------- :NATO : 2 INDEPENDEND AND 4 TOTAL ATOMS IN UNITCELL SUBSTANCE: FeSe LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.12881 7.12881 10.43450 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 530.28024 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 80 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.31311E+00 :EFG001: EFG = 0.38731 *10**21 V / m**2 V20 TOT/SRF= 0.33542 -0.05182 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.19365 0.00000 0.00000 -0.19365 0.00000 0.00000 0.00000 -0.19365 0.00000 0.00000 -0.19365 0.00000 0.00000 0.00000 0.38731 0.00000 0.00000 0.38731 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 Se VCOUL-ZERO = 0.13076E+00 :EFG002: EFG = -4.10802 *10**21 V / m**2 V20 TOT/SRF= -3.55765 0.01033 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 2.05401 0.00000 0.00000 2.05401 0.00000 0.00000 0.00000 2.05401 0.00000 0.00000 2.05401 0.00000 0.00000 0.00000 -4.10802 0.00000 0.00000 -4.10802 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 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 0.5523751E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.5523751E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4437832E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4437832E-03 :DEN : DENSITY INTEGRALS = -6223.939207 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.65983 0.65255 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.42765 -0.65983 -0.76782 v5,v5c,v5x 0.17329 0.65255 -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 0.07547 0.75340 -0.67792 v5,v5c,v5x 0.07547 0.75340 -0.67792 ------- FeSe.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5675 E(BOTTOM)= -3.605 E(TOP)= -3.530 LOCAL ORBITAL :E2_0001: E( 2)= 0.2350 E(BOTTOM)= -0.010 E(TOP)= 0.480 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Se :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= 0.3000 APW+lo :E2_0002: E( 2)= -3.1250 E(BOTTOM)= -3.160 E(TOP)= -3.090 LOCAL ORBITAL :E0_0002: E( 0)= -1.0100 E(BOTTOM)= -1.550 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 551LOs: 54 RKM= 7.99 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5716858 -3.5716858 -3.5632182 -3.5632182 -3.5593930 :EIG00006: -3.5575130 -3.1217899 -3.1217304 -3.1212758 -3.1212548 :EIG00011: -3.1208744 -3.1208744 -3.1208265 -3.1208265 -3.1201667 :EIG00016: -3.1201233 -0.6606357 -0.5692250 -0.0391651 0.0779351 :EIG00021: 0.0947340 0.0947340 0.1502253 0.1593080 0.1593080 :EIG00026: 0.2836820 0.2865885 0.3281727 0.3441720 0.3441720 :EIG00031: 0.3772378 0.4275909 0.5277468 0.5277468 0.5881974 :EIG00036: 0.7357776 0.7980336 0.8920944 0.8920944 0.9150700 :EIG00041: 1.2867752 1.3449405 1.3578335 1.3699997 1.3755094 :EIG00046: 1.3789583 1.3789583 1.4300845 1.4678380 1.4678380 :EIG00051: 1.5871371 1.5871371 1.6774324 1.7094665 1.8902750 :EIG00056: 1.9660970 ******************************************************** :KPT : NUMBER OF K-POINTS: 819 ------- FeSe.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00022: 22 0.082047 0.146832 2.00000000 :BAN00023: 23 0.100341 0.157546 2.00000000 :BAN00024: 24 0.121153 0.179273 2.00000000 :BAN00025: 25 0.156299 0.239748 2.00000000 :BAN00026: 26 0.201223 0.287473 2.00000000 :BAN00027: 27 0.222203 0.300021 2.00000000 :BAN00028: 28 0.224444 0.328173 2.00000000 :BAN00029: 29 0.268028 0.358122 1.92505144 :BAN00030: 30 0.268064 0.358122 1.86119137 :BAN00031: 31 0.305514 0.453797 0.11780879 :BAN00032: 32 0.305778 0.455035 0.09594840 :BAN00033: 33 0.392138 0.527747 0.00000000 :BAN00034: 34 0.392138 0.527747 0.00000000 :BAN00035: 35 0.588197 0.851704 0.00000000 :BAN00036: 36 0.694998 0.862311 0.00000000 :BAN00037: 37 0.771315 0.970650 0.00000000 Energy to separate low and high energystates: -0.08917 :NLDA : NUMBER OF ELECTRONS = 60.000 :FLDA : F E R M I - ENERGY = 0.82871 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 60.000 :FER : F E R M I - ENERGY = 0.42216 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.046437 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3852 6.4395 6.1775 0.0345 2.1285 4.3110 0.0000 1.3654 1.2241 1.2398 2.3481 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0625 -0.6212 6.0476 -3.5347 0.0564 -0.6157 0.0065 -0.7518 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3227 0.0527 0.3919 0.1027 6.1210 0.2522 0.0281 0.1456 :VZZ001: EFG INSIDE SPHERE 1 = 0.439123 UP TO R = 2.38000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.646341 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.4031 2.186910.0433 0.0107 0.7442 1.4427 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: 1.2990 -0.5904 0.0147 -0.6847 9.9819 -3.1210 0.0002 -2.7264 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.1041 0.0796 2.1721 0.0998 0.0615 0.2123 0.0105 0.2510 :VZZ002: EFG INSIDE SPHERE 2 = -4.153788 UP TO R = 2.11000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 60.000000 :SUM : SUM OF EIGENVALUES = -103.140670696 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.0265907421 = 26.1596155109 sum_i Sigma_oo(i)*n(i)/2= 81.8265462662 *n/2= 81.8645438095 :EORB -0.711166046142 ------- FeSe.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.462292816 Ry :2S 001: 2S -59.386644502 Ry :2PP001: 2P* -51.088801340 Ry :2P 001: 2P -50.171383889 Ry :3S 001: 3S -6.057820619 Ry 2.ATOM Se 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 1418.668 0.000 0.000 -1418.668 :1S 002: 1S -918.025027025 Ry :2S 002: 2S -117.290838132 Ry :2PP002: 2P* -105.138400556 Ry :2P 002: 2P -102.069023578 Ry :3S 002: 3S -14.904243630 Ry :3PP002: 3P* -10.748947953 Ry :3P 002: 3P -10.317400944 Ry ------- FeSe.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.824655 0.000000 14883.073580 14888.898235 :RTO002: 2 54.267954 0.000000 39112.288145 39166.556099 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 6.6144032 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0455036 :NTO002: TOTAL CHARGE IN SPHERE 2 = 31.6459434 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 120.00000 119.99730 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 6.6178660 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0447320 :OTO002: TOTAL CHARGE IN SPHERE 2 = 31.6463350 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 120.00000 120.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0022449 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0003511 :DIS : CHARGE DISTANCE ( 0.0022449 for atom 1 spin 1) 0.0012980 :BIG check (qbig,qrms,qtot) 0.748D-03 0.114D-02 0.130D-02 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 8.77603 DISTAN 0.0000783 :CHARG: CLM CHARGE TOTAL 3.20593 DISTAN 0.0004209 :REDuction and DMIX in Broyd: 1.0974 0.2000 :INFO : Dynamic rescale 0.649D+01 :INFO : Number of Memory Steps 8 Skipping 119 :INFO : Reduction 0.8560 Expected 0.1425 Next 0.5940 All 0.9479 :INFO : Bounds 0.271D-01 0.200D+00 0.168D+00 0.271D-01 :DIRM : MEMORY 8/8 RESCALE 6.488 RED 0.856 PRED 0.142 NEXT 0.594 :INFO : DMIXM and Projections 0.271D-01 0.594D+00 :DIRP : |BROYD|= 0.823D-02 |PRATT|= 0.794D-04 ANGLE= 84.1 DEGREES :DIRB : |BROYD|= 0.137D-01 |PRATT|= 0.682D-03 ANGLE= 64.2 DEGREES MSEC1 MIXING SCHEME WITH 0.027 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 6.6163826 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0455278 :CTO002: TOTAL CHARGE IN SPHERE 2 = 31.6462809 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 120.00000 120.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14812.665577 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 370.563 0.000 0.000 370.563 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 370.563 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 370.563000000 partial forces ------- FeSe.scf0 -------- --------- :ITE644:644. ITERATION --------- :NATO : 2 INDEPENDEND AND 4 TOTAL ATOMS IN UNITCELL SUBSTANCE: FeSe LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.12881 7.12881 10.43450 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 530.28024 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 80 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.31326E+00 :EFG001: EFG = 0.38822 *10**21 V / m**2 V20 TOT/SRF= 0.33621 -0.05182 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.19411 0.00000 0.00000 -0.19411 0.00000 0.00000 0.00000 -0.19411 0.00000 0.00000 -0.19411 0.00000 0.00000 0.00000 0.38822 0.00000 0.00000 0.38822 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 Se VCOUL-ZERO = 0.13066E+00 :EFG002: EFG = -4.00544 *10**21 V / m**2 V20 TOT/SRF= -3.46881 0.01040 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 2.00272 0.00000 0.00000 2.00272 0.00000 0.00000 0.00000 2.00272 0.00000 0.00000 2.00272 0.00000 0.00000 0.00000 -4.00544 0.00000 0.00000 -4.00544 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 1781.737 0.000 0.000 1781.737 :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 0.4443687E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4443687E-03 :DEN : DENSITY INTEGRALS = -6223.959279 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.65918 0.65209 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.42705 -0.65918 -0.76788 v5,v5c,v5x 0.17290 0.65209 -0.47919 :VZERY:v0,v0c,v0x -0.69287 0.00000 -0.69287 v5,v5c,v5x -0.69287 0.00000 -0.69287 :VZERX:v0,v0c,v0x 0.07530 0.75320 -0.67790 v5,v5c,v5x 0.07530 0.75320 -0.67790 ------- FeSe.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5675 E(BOTTOM)= -3.605 E(TOP)= -3.530 LOCAL ORBITAL :E2_0001: E( 2)= 0.2400 E(BOTTOM)= -0.010 E(TOP)= 0.490 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Se :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= 0.3000 APW+lo :E2_0002: E( 2)= -3.1250 E(BOTTOM)= -3.160 E(TOP)= -3.090 LOCAL ORBITAL :E0_0002: E( 0)= -1.0100 E(BOTTOM)= -1.550 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 551LOs: 54 RKM= 7.99 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5712075 -3.5712075 -3.5627368 -3.5627368 -3.5587523 :EIG00006: -3.5568714 -3.1219057 -3.1218459 -3.1213913 -3.1213704 :EIG00011: -3.1210077 -3.1210077 -3.1209595 -3.1209595 -3.1203057 :EIG00016: -3.1202624 -0.6606745 -0.5692524 -0.0391617 0.0781124 :EIG00021: 0.0949712 0.0949712 0.1505824 0.1593902 0.1593902 :EIG00026: 0.2841442 0.2869481 0.3285934 0.3445308 0.3445308 :EIG00031: 0.3776543 0.4275070 0.5278851 0.5278851 0.5881899 :EIG00036: 0.7358848 0.7980670 0.8920631 0.8920631 0.9150501 :EIG00041: 1.2865473 1.3448432 1.3576970 1.3697564 1.3753696 :EIG00046: 1.3789802 1.3789802 1.4300273 1.4676362 1.4676362 :EIG00051: 1.5868608 1.5868608 1.6774958 1.7093761 1.8902492 :EIG00056: 1.9654094 ******************************************************** :KPT : NUMBER OF K-POINTS: 819 ------- FeSe.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00022: 22 0.082249 0.146901 2.00000000 :BAN00023: 23 0.100476 0.157902 2.00000000 :BAN00024: 24 0.121360 0.179414 2.00000000 :BAN00025: 25 0.156581 0.240138 2.00000000 :BAN00026: 26 0.201605 0.287948 2.00000000 :BAN00027: 27 0.222494 0.300293 2.00000000 :BAN00028: 28 0.224792 0.328593 2.00000000 :BAN00029: 29 0.268473 0.358457 1.92514512 :BAN00030: 30 0.268526 0.358457 1.86069494 :BAN00031: 31 0.306002 0.453967 0.11797753 :BAN00032: 32 0.306267 0.455200 0.09618241 :BAN00033: 33 0.392547 0.527885 0.00000000 :BAN00034: 34 0.392547 0.527885 0.00000000 :BAN00035: 35 0.588190 0.851723 0.00000000 :BAN00036: 36 0.695052 0.862241 0.00000000 :BAN00037: 37 0.771257 0.970626 0.00000000 Energy to separate low and high energystates: -0.08916 :NLDA : NUMBER OF ELECTRONS = 60.000 :FLDA : F E R M I - ENERGY = 0.82906 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 60.000 :FER : F E R M I - ENERGY = 0.42251 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.043644 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3851 6.4396 6.1747 0.0346 2.1286 4.3110 0.0000 1.3647 1.2240 1.2398 2.3462 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0624 -0.6213 6.0476 -3.5342 0.0564 -0.6157 0.0065 -0.7519 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3227 0.0527 0.3920 0.1028 6.1183 0.2526 0.0281 0.1458 :VZZ001: EFG INSIDE SPHERE 1 = 0.491121 UP TO R = 2.38000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.647655 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.4030 2.188210.0434 0.0107 0.7447 1.4435 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: 1.2992 -0.5904 0.0147 -0.6851 9.9819 -3.1211 0.0002 -2.7264 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.1039 0.0797 2.1735 0.0999 0.0615 0.2127 0.0105 0.2514 :VZZ002: EFG INSIDE SPHERE 2 = -4.177576 UP TO R = 2.11000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 60.000000 :SUM : SUM OF EIGENVALUES = -103.131328076 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.0265907421 = 26.1596155109 sum_i Sigma_oo(i)*n(i)/2= 81.8265462662 *n/2= 81.8645438095 :EORB -0.711166046142 ------- FeSe.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.461522610 Ry :2S 001: 2S -59.385923245 Ry :2PP001: 2P* -51.088073982 Ry :2P 001: 2P -50.170657127 Ry :3S 001: 3S -6.057272018 Ry 2.ATOM Se 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 1415.254 0.000 0.000 -1415.254 :1S 002: 1S -918.025220345 Ry :2S 002: 2S -117.290995796 Ry :2PP002: 2P* -105.138563290 Ry :2P 002: 2P -102.069185542 Ry :3S 002: 3S -14.904372553 Ry :3PP002: 3P* -10.749077054 Ry :3P 002: 3P -10.317529720 Ry ------- FeSe.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.823191 0.000000 14883.063960 14888.887152 :RTO002: 2 54.266508 0.000000 39112.290531 39166.557040 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 6.6173593 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0427110 :NTO002: TOTAL CHARGE IN SPHERE 2 = 31.6472577 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 120.00000 119.99730 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 6.6163826 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0455278 :OTO002: TOTAL CHARGE IN SPHERE 2 = 31.6462809 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 120.00000 120.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0024634 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0009016 :DIS : CHARGE DISTANCE ( 0.0024634 for atom 1 spin 1) 0.0016825 :BIG check (qbig,qrms,qtot) 0.821D-03 0.131D-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 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 8.77474 DISTAN 0.0002940 :CHARG: CLM CHARGE TOTAL 3.20595 DISTAN 0.0003985 :REDuction and DMIX in Broyd: 1.0966 0.2000 :INFO : Dynamic rescale 0.585D+01 :INFO : Number of Memory Steps 8 Skipping 120 :INFO : Reduction 2.7387 Expected 0.5940 Next 0.6052 All 1.0208 :INFO : Bounds 0.266D-01 0.200D+00 0.165D+00 0.266D-01 :DIRM : MEMORY 8/8 RESCALE 5.851 RED 2.739 PRED 0.594 NEXT 0.605 :INFO : DMIXM and Projections 0.266D-01 0.605D+00 :DIRP : |BROYD|= 0.200D-02 |PRATT|= 0.263D-03 ANGLE= 29.7 DEGREES :DIRB : |BROYD|= 0.521D-02 |PRATT|= 0.681D-03 ANGLE= 57.2 DEGREES MSEC1 MIXING SCHEME WITH 0.027 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 6.6169438 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0450858 :CTO002: TOTAL CHARGE IN SPHERE 2 = 31.6464422 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 120.00000 120.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14812.664836 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 366.483 0.000 0.000 366.483 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 366.483 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 366.483000000 partial forces ------- FeSe.scf0 -------- --------- :ITE645:645. ITERATION --------- :NATO : 2 INDEPENDEND AND 4 TOTAL ATOMS IN UNITCELL SUBSTANCE: FeSe LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.12881 7.12881 10.43450 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 530.28024 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 80 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.31312E+00 :EFG001: EFG = 0.39785 *10**21 V / m**2 V20 TOT/SRF= 0.34455 -0.05195 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.19892 0.00000 0.00000 -0.19892 0.00000 0.00000 0.00000 -0.19892 0.00000 0.00000 -0.19892 0.00000 0.00000 0.00000 0.39785 0.00000 0.00000 0.39785 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 Se VCOUL-ZERO = 0.13074E+00 :EFG002: EFG = -4.02660 *10**21 V / m**2 V20 TOT/SRF= -3.48714 0.01040 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 2.01330 0.00000 0.00000 2.01330 0.00000 0.00000 0.00000 2.01330 0.00000 0.00000 2.01330 0.00000 0.00000 0.00000 -4.02660 0.00000 0.00000 -4.02660 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 1787.171 0.000 0.000 1787.171 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.5486164E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.5486164E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4443064E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4443064E-03 :DEN : DENSITY INTEGRALS = -6223.948769 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.65956 0.65236 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.42743 -0.65956 -0.76787 v5,v5c,v5x 0.17314 0.65236 -0.47922 :VZERY:v0,v0c,v0x -0.69289 0.00000 -0.69289 v5,v5c,v5x -0.69289 0.00000 -0.69289 :VZERX:v0,v0c,v0x 0.07535 0.75326 -0.67792 v5,v5c,v5x 0.07535 0.75326 -0.67792 ------- FeSe.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5675 E(BOTTOM)= -3.605 E(TOP)= -3.530 LOCAL ORBITAL :E2_0001: E( 2)= 0.2350 E(BOTTOM)= -0.010 E(TOP)= 0.480 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Se :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= 0.3000 APW+lo :E2_0002: E( 2)= -3.1250 E(BOTTOM)= -3.160 E(TOP)= -3.090 LOCAL ORBITAL :E0_0002: E( 0)= -1.0100 E(BOTTOM)= -1.550 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 551LOs: 54 RKM= 7.99 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5715078 -3.5715078 -3.5630385 -3.5630385 -3.5591165 :EIG00006: -3.5572360 -3.1218145 -3.1217549 -3.1212999 -3.1212789 :EIG00011: -3.1209127 -3.1209127 -3.1208649 -3.1208649 -3.1202088 :EIG00016: -3.1201655 -0.6606423 -0.5692228 -0.0391839 0.0779766 :EIG00021: 0.0948208 0.0948208 0.1503261 0.1593419 0.1593419 :EIG00026: 0.2838654 0.2867349 0.3283149 0.3443063 0.3443063 :EIG00031: 0.3773780 0.4275609 0.5278258 0.5278258 0.5881874 :EIG00036: 0.7358427 0.7980419 0.8920498 0.8920498 0.9150389 :EIG00041: 1.2867351 1.3448810 1.3578034 1.3699613 1.3754546 :EIG00046: 1.3789271 1.3789271 1.4300440 1.4677905 1.4677905 :EIG00051: 1.5871003 1.5871003 1.6774981 1.7094588 1.8903177 :EIG00056: 1.9660756 ******************************************************** :KPT : NUMBER OF K-POINTS: 819 ------- FeSe.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00022: 22 0.082121 0.146857 2.00000000 :BAN00023: 23 0.100376 0.157648 2.00000000 :BAN00024: 24 0.121225 0.179329 2.00000000 :BAN00025: 25 0.156328 0.239874 2.00000000 :BAN00026: 26 0.201358 0.287662 2.00000000 :BAN00027: 27 0.222287 0.300133 2.00000000 :BAN00028: 28 0.224559 0.328315 2.00000000 :BAN00029: 29 0.268188 0.358246 1.92506868 :BAN00030: 30 0.268237 0.358246 1.86102436 :BAN00031: 31 0.305701 0.453869 0.11786221 :BAN00032: 32 0.305966 0.455106 0.09604475 :BAN00033: 33 0.392297 0.527826 0.00000000 :BAN00034: 34 0.392297 0.527826 0.00000000 :BAN00035: 35 0.588187 0.851696 0.00000000 :BAN00036: 36 0.695038 0.862278 0.00000000 :BAN00037: 37 0.771282 0.970643 0.00000000 Energy to separate low and high energystates: -0.08918 :NLDA : NUMBER OF ELECTRONS = 60.000 :FLDA : F E R M I - ENERGY = 0.82883 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 60.000 :FER : F E R M I - ENERGY = 0.42229 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.045416 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3852 6.4396 6.1764 0.0345 2.1285 4.3111 0.0000 1.3650 1.2242 1.2399 2.3473 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0625 -0.6212 6.0476 -3.5345 0.0564 -0.6157 0.0065 -0.7518 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3227 0.0527 0.3920 0.1027 6.1199 0.2524 0.0281 0.1457 :VZZ001: EFG INSIDE SPHERE 1 = 0.469096 UP TO R = 2.38000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.646702 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.4030 2.187210.0433 0.0107 0.7444 1.4429 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: 1.2990 -0.5904 0.0147 -0.6849 9.9819 -3.1210 0.0002 -2.7260 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.1040 0.0797 2.1725 0.0998 0.0615 0.2124 0.0105 0.2511 :VZZ002: EFG INSIDE SPHERE 2 = -4.164241 UP TO R = 2.11000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 60.000000 :SUM : SUM OF EIGENVALUES = -103.136894080 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.0265907421 = 26.1596155109 sum_i Sigma_oo(i)*n(i)/2= 81.8265462662 *n/2= 81.8645438095 :EORB -0.711166046142 ------- FeSe.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.461793913 Ry :2S 001: 2S -59.386236328 Ry :2PP001: 2P* -51.088381476 Ry :2P 001: 2P -50.170965110 Ry :3S 001: 3S -6.057599262 Ry 2.ATOM Se 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 1418.083 0.000 0.000 -1418.083 :1S 002: 1S -918.025214167 Ry :2S 002: 2S -117.290970251 Ry :2PP002: 2P* -105.138542304 Ry :2P 002: 2P -102.069163943 Ry :3S 002: 3S -14.904277928 Ry :3PP002: 3P* -10.748982539 Ry :3P 002: 3P -10.317434024 Ry ------- FeSe.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.824755 0.000000 14883.065283 14888.890038 :RTO002: 2 54.266473 0.000000 39112.291156 39166.557629 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 6.6157217 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0444830 :NTO002: TOTAL CHARGE IN SPHERE 2 = 31.6463046 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 120.00000 119.99730 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 6.6169438 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0450858 :OTO002: TOTAL CHARGE IN SPHERE 2 = 31.6464422 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 120.00000 120.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0013581 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0002248 :DIS : CHARGE DISTANCE ( 0.0013581 for atom 1 spin 1) 0.0007914 :BIG check (qbig,qrms,qtot) 0.453D-03 0.688D-03 0.791D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 8.77524 DISTAN 0.0001877 :CHARG: CLM CHARGE TOTAL 3.20594 DISTAN 0.0002333 :REDuction and DMIX in Broyd: 1.0984 0.2000 :INFO : Dynamic rescale 0.536D+01 :INFO : Number of Memory Steps 8 Skipping 121 :INFO : Reduction 0.6126 Expected 0.6052 Next 0.9095 All 0.5926 :INFO : Bounds 0.449D-01 0.200D+00 0.110D+00 0.449D-01 :DIRM : MEMORY 8/8 RESCALE 5.359 RED 0.613 PRED 0.605 NEXT 0.910 :INFO : DMIXM and Projections 0.449D-01 0.910D+00 :DIRP : |BROYD|= 0.209D-02 |PRATT|= 0.260D-03 ANGLE= 152.7 DEGREES :DIRB : |BROYD|= 0.475D-02 |PRATT|= 0.673D-03 ANGLE= 61.5 DEGREES MSEC1 MIXING SCHEME WITH 0.045 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 6.6169687 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0450342 :CTO002: TOTAL CHARGE IN SPHERE 2 = 31.6464814 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 120.00000 120.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14812.665326 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 369.088 0.000 0.000 369.088 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 0.000 369.088 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 369.088000000 partial forces ------- FeSe.scf0 -------- --------- :ITE646:646. ITERATION --------- :NATO : 2 INDEPENDEND AND 4 TOTAL ATOMS IN UNITCELL SUBSTANCE: FeSe LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.12881 7.12881 10.43450 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 530.28024 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 80 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.31308E+00 :EFG001: EFG = 0.41813 *10**21 V / m**2 V20 TOT/SRF= 0.36211 -0.05202 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.20907 0.00000 0.00000 -0.20907 0.00000 0.00000 0.00000 -0.20907 0.00000 0.00000 -0.20907 0.00000 0.00000 0.00000 0.41813 0.00000 0.00000 0.41813 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 Se VCOUL-ZERO = 0.13076E+00 :EFG002: EFG = -3.99552 *10**21 V / m**2 V20 TOT/SRF= -3.46022 0.01043 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 1.99776 0.00000 0.00000 1.99776 0.00000 0.00000 0.00000 1.99776 0.00000 0.00000 1.99776 0.00000 0.00000 0.00000 -3.99552 0.00000 0.00000 -3.99552 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 1789.165 0.000 0.000 1789.165 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.5465161E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.5465161E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4446020E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4446020E-03 :DEN : DENSITY INTEGRALS = -6223.949981 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.65960 0.65239 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.42752 -0.65960 -0.76792 v5,v5c,v5x 0.17317 0.65239 -0.47922 :VZERY:v0,v0c,v0x -0.69288 0.00000 -0.69288 v5,v5c,v5x -0.69288 0.00000 -0.69288 :VZERX:v0,v0c,v0x 0.07532 0.75325 -0.67793 v5,v5c,v5x 0.07532 0.75325 -0.67793 ------- FeSe.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5675 E(BOTTOM)= -3.605 E(TOP)= -3.530 LOCAL ORBITAL :E2_0001: E( 2)= 0.2350 E(BOTTOM)= -0.010 E(TOP)= 0.480 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Se :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= 0.3000 APW+lo :E2_0002: E( 2)= -3.1250 E(BOTTOM)= -3.160 E(TOP)= -3.090 LOCAL ORBITAL :E0_0002: E( 0)= -1.0100 E(BOTTOM)= -1.550 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 551LOs: 54 RKM= 7.99 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5715185 -3.5715185 -3.5630488 -3.5630488 -3.5591462 :EIG00006: -3.5572656 -3.1218180 -3.1217584 -3.1213029 -3.1212818 :EIG00011: -3.1209203 -3.1209203 -3.1208724 -3.1208724 -3.1202171 :EIG00016: -3.1201738 -0.6606432 -0.5692180 -0.0391996 0.0779559 :EIG00021: 0.0947983 0.0947983 0.1502950 0.1593329 0.1593329 :EIG00026: 0.2838317 0.2867111 0.3282963 0.3442799 0.3442799 :EIG00031: 0.3773605 0.4275684 0.5278262 0.5278262 0.5881836 :EIG00036: 0.7358445 0.7980167 0.8920298 0.8920298 0.9150099 :EIG00041: 1.2867312 1.3448717 1.3578021 1.3699582 1.3754485 :EIG00046: 1.3788926 1.3788926 1.4300296 1.4677920 1.4677920 :EIG00051: 1.5871074 1.5871074 1.6775516 1.7094430 1.8903534 :EIG00056: 1.9660622 ******************************************************** :KPT : NUMBER OF K-POINTS: 819 ------- FeSe.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00022: 22 0.082101 0.146848 2.00000000 :BAN00023: 23 0.100361 0.157617 2.00000000 :BAN00024: 24 0.121206 0.179316 2.00000000 :BAN00025: 25 0.156320 0.239844 2.00000000 :BAN00026: 26 0.201327 0.287628 2.00000000 :BAN00027: 27 0.222259 0.300115 2.00000000 :BAN00028: 28 0.224526 0.328296 2.00000000 :BAN00029: 29 0.268158 0.358219 1.92507174 :BAN00030: 30 0.268204 0.358219 1.86106249 :BAN00031: 31 0.305670 0.453861 0.11784105 :BAN00032: 32 0.305935 0.455098 0.09602472 :BAN00033: 33 0.392278 0.527826 0.00000000 :BAN00034: 34 0.392278 0.527826 0.00000000 :BAN00035: 35 0.588184 0.851673 0.00000000 :BAN00036: 36 0.695045 0.862271 0.00000000 :BAN00037: 37 0.771272 0.970628 0.00000000 Energy to separate low and high energystates: -0.08920 :NLDA : NUMBER OF ELECTRONS = 60.000 :FLDA : F E R M I - ENERGY = 0.82881 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 60.000 :FER : F E R M I - ENERGY = 0.42219 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.045727 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3852 6.4398 6.1765 0.0345 2.1286 4.3111 0.0000 1.3591 1.2247 1.2425 2.3503 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0625 -0.6212 6.0476 -3.5345 0.0564 -0.6157 0.0065 -0.7518 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3227 0.0522 0.3922 0.1025 6.1201 0.2524 0.0281 0.1456 :VZZ001: EFG INSIDE SPHERE 1 = 0.647785 UP TO R = 2.38000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.646615 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.4031 2.187110.0433 0.0107 0.7443 1.4428 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: 1.2990 -0.5904 0.0147 -0.6848 9.9819 -3.1210 0.0002 -2.7258 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.1041 0.0795 2.1724 0.0999 0.0615 0.2124 0.0105 0.2510 :VZZ002: EFG INSIDE SPHERE 2 = -4.143203 UP TO R = 2.11000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 60.000000 :SUM : SUM OF EIGENVALUES = -103.136395396 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 76.9878506665 = 26.1542013142 sum_i Sigma_oo(i)*n(i)/2= 81.7925312705 *n/2= 81.7943427003 :EORB -0.706541359086 ------- FeSe.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.461517312 Ry :2S 001: 2S -59.386086850 Ry :2PP001: 2P* -51.088215346 Ry :2P 001: 2P -50.170800483 Ry :3S 001: 3S -6.057612985 Ry 2.ATOM Se 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 1419.441 0.000 0.000 -1419.441 :1S 002: 1S -918.025315260 Ry :2S 002: 2S -117.291037828 Ry :2PP002: 2P* -105.138615782 Ry :2P 002: 2P -102.069236588 Ry :3S 002: 3S -14.904284795 Ry :3PP002: 3P* -10.748989512 Ry :3P 002: 3P -10.317440027 Ry ------- FeSe.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.824463 0.000000 14883.060493 14888.884956 :RTO002: 2 54.268799 0.000000 39112.292115 39166.560915 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 6.6152749 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0447936 :NTO002: TOTAL CHARGE IN SPHERE 2 = 31.6462173 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 120.00000 119.99730 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 6.6169687 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0450342 :OTO002: TOTAL CHARGE IN SPHERE 2 = 31.6464814 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 120.00000 120.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0009077 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0003759 :DIS : CHARGE DISTANCE ( 0.0009077 for atom 1 spin 1) 0.0006418 :BIG check (qbig,qrms,qtot) 0.303D-03 0.491D-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 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 8.77507 DISTAN 0.0003328 :CHARG: CLM CHARGE TOTAL 3.20594 DISTAN 0.0003506 :REDuction and DMIX in Broyd: 1.0987 0.2000 :INFO : Dynamic rescale 0.487D+01 :INFO : Number of Memory Steps 8 Skipping 122 :INFO : Reduction 1.6433 Expected 0.9095 Next 0.5920 All 1.5396 :INFO : Bounds 0.291D-01 0.200D+00 0.169D+00 0.291D-01 :DIRM : MEMORY 8/8 RESCALE 4.874 RED 1.643 PRED 0.910 NEXT 0.592 :INFO : DMIXM and Projections 0.291D-01 0.592D+00 :DIRP : |BROYD|= 0.254D-03 |PRATT|= 0.272D-03 ANGLE= 150.5 DEGREES :DIRB : |BROYD|= 0.680D-03 |PRATT|= 0.664D-03 ANGLE= 146.6 DEGREES MSEC1 MIXING SCHEME WITH 0.029 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 6.6169246 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0450397 :CTO002: TOTAL CHARGE IN SPHERE 2 = 31.6464980 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 120.00000 120.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14812.659437 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 369.724 0.000 0.000 369.724 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 369.724 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 369.724000000 partial forces ------- FeSe.scf0 -------- --------- :ITE647:647. ITERATION --------- :NATO : 2 INDEPENDEND AND 4 TOTAL ATOMS IN UNITCELL SUBSTANCE: FeSe LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.12881 7.12881 10.43450 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 530.28024 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 80 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.31307E+00 :EFG001: EFG = 0.41627 *10**21 V / m**2 V20 TOT/SRF= 0.36050 -0.05205 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.20814 0.00000 0.00000 -0.20814 0.00000 0.00000 0.00000 -0.20814 0.00000 0.00000 -0.20814 0.00000 0.00000 0.00000 0.41627 0.00000 0.00000 0.41627 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 Se VCOUL-ZERO = 0.13076E+00 :EFG002: EFG = -3.99056 *10**21 V / m**2 V20 TOT/SRF= -3.45592 0.01044 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 1.99528 0.00000 0.00000 1.99528 0.00000 0.00000 0.00000 1.99528 0.00000 0.00000 1.99528 0.00000 0.00000 0.00000 -3.99056 0.00000 0.00000 -3.99056 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 1789.433 0.000 0.000 1789.433 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.5463182E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.5463182E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4446328E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4446328E-03 :DEN : DENSITY INTEGRALS = -6223.948863 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.65961 0.65239 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.42753 -0.65961 -0.76792 v5,v5c,v5x 0.17317 0.65239 -0.47922 :VZERY:v0,v0c,v0x -0.69288 0.00000 -0.69288 v5,v5c,v5x -0.69288 0.00000 -0.69288 :VZERX:v0,v0c,v0x 0.07531 0.75324 -0.67793 v5,v5c,v5x 0.07531 0.75324 -0.67793 ------- FeSe.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5675 E(BOTTOM)= -3.605 E(TOP)= -3.530 LOCAL ORBITAL :E2_0001: E( 2)= 0.2350 E(BOTTOM)= -0.010 E(TOP)= 0.480 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Se :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= 0.3000 APW+lo :E2_0002: E( 2)= -3.1250 E(BOTTOM)= -3.160 E(TOP)= -3.090 LOCAL ORBITAL :E0_0002: E( 0)= -1.0100 E(BOTTOM)= -1.550 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 551LOs: 54 RKM= 7.99 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5715230 -3.5715230 -3.5630532 -3.5630532 -3.5591342 :EIG00006: -3.5572536 -3.1218220 -3.1217624 -3.1213069 -3.1212858 :EIG00011: -3.1209253 -3.1209253 -3.1208775 -3.1208775 -3.1202224 :EIG00016: -3.1201791 -0.6606418 -0.5692157 -0.0391997 0.0779512 :EIG00021: 0.0948007 0.0948007 0.1502879 0.1593349 0.1593349 :EIG00026: 0.2838393 0.2867185 0.3282896 0.3442825 0.3442825 :EIG00031: 0.3773538 0.4275704 0.5278307 0.5278307 0.5881838 :EIG00036: 0.7358426 0.7980195 0.8920275 0.8920275 0.9150126 :EIG00041: 1.2867329 1.3448741 1.3578029 1.3699581 1.3754479 :EIG00046: 1.3788887 1.3788887 1.4300288 1.4677937 1.4677937 :EIG00051: 1.5871096 1.5871096 1.6775577 1.7094438 1.8903566 :EIG00056: 1.9660600 ******************************************************** :KPT : NUMBER OF K-POINTS: 819 ------- FeSe.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00022: 22 0.082104 0.146848 2.00000000 :BAN00023: 23 0.100358 0.157610 2.00000000 :BAN00024: 24 0.121206 0.179318 2.00000000 :BAN00025: 25 0.156322 0.239841 2.00000000 :BAN00026: 26 0.201328 0.287635 2.00000000 :BAN00027: 27 0.222255 0.300122 2.00000000 :BAN00028: 28 0.224526 0.328290 2.00000000 :BAN00029: 29 0.268158 0.358221 1.92506248 :BAN00030: 30 0.268208 0.358221 1.86106634 :BAN00031: 31 0.305674 0.453863 0.11784082 :BAN00032: 32 0.305939 0.455100 0.09603036 :BAN00033: 33 0.392279 0.527831 0.00000000 :BAN00034: 34 0.392279 0.527831 0.00000000 :BAN00035: 35 0.588184 0.851673 0.00000000 :BAN00036: 36 0.695047 0.862272 0.00000000 :BAN00037: 37 0.771272 0.970628 0.00000000 Energy to separate low and high energystates: -0.08920 :NLDA : NUMBER OF ELECTRONS = 60.000 :FLDA : F E R M I - ENERGY = 0.82881 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 60.000 :FER : F E R M I - ENERGY = 0.42219 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.045736 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3852 6.4398 6.1765 0.0345 2.1286 4.3112 0.0000 1.3591 1.2247 1.2425 2.3502 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0625 -0.6212 6.0476 -3.5345 0.0564 -0.6157 0.0065 -0.7518 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3227 0.0522 0.3922 0.1025 6.1201 0.2524 0.0281 0.1456 :VZZ001: EFG INSIDE SPHERE 1 = 0.652437 UP TO R = 2.38000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.646601 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.4031 2.187110.0433 0.0107 0.7443 1.4428 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: 1.2990 -0.5904 0.0147 -0.6848 9.9819 -3.1210 0.0002 -2.7258 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.1041 0.0795 2.1724 0.0999 0.0615 0.2124 0.0105 0.2510 :VZZ002: EFG INSIDE SPHERE 2 = -4.143282 UP TO R = 2.11000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 60.000000 :SUM : SUM OF EIGENVALUES = -103.136456888 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 76.9878506665 = 26.1542013142 sum_i Sigma_oo(i)*n(i)/2= 81.7925312705 *n/2= 81.7943427003 :EORB -0.706541359086 ------- FeSe.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.461548839 Ry :2S 001: 2S -59.386099284 Ry :2PP001: 2P* -51.088230286 Ry :2P 001: 2P -50.170815202 Ry :3S 001: 3S -6.057611569 Ry 2.ATOM Se 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 1419.597 0.000 0.000 -1419.597 :1S 002: 1S -918.025354205 Ry :2S 002: 2S -117.291066322 Ry :2PP002: 2P* -105.138646266 Ry :2P 002: 2P -102.069266795 Ry :3S 002: 3S -14.904289752 Ry :3PP002: 3P* -10.748994491 Ry :3P 002: 3P -10.317444610 Ry ------- FeSe.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.824512 0.000000 14883.060741 14888.885252 :RTO002: 2 54.268752 0.000000 39112.292619 39166.561371 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 6.6152839 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0448027 :NTO002: TOTAL CHARGE IN SPHERE 2 = 31.6462037 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 120.00000 119.99730 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 6.6169246 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0450397 :OTO002: TOTAL CHARGE IN SPHERE 2 = 31.6464980 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 120.00000 120.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0009298 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0004268 :DIS : CHARGE DISTANCE ( 0.0009298 for atom 1 spin 1) 0.0006783 :BIG check (qbig,qrms,qtot) 0.310D-03 0.512D-03 0.678D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 8.77510 DISTAN 0.0003403 :CHARG: CLM CHARGE TOTAL 3.20594 DISTAN 0.0003616 :REDuction and DMIX in Broyd: 1.0986 0.2000 :INFO : Dynamic rescale 0.450D+01 :INFO : Number of Memory Steps 8 Skipping 123 :INFO : Reduction 1.0271 Expected 0.5920 Next 0.3830 All 1.0302 :INFO : Bounds 0.283D-01 0.200D+00 0.261D+00 0.283D-01 :DIRM : MEMORY 8/8 RESCALE 4.499 RED 1.027 PRED 0.592 NEXT 0.383 :INFO : DMIXM and Projections 0.283D-01 0.383D+00 :DIRP : |BROYD|= 0.192D-02 |PRATT|= 0.249D-03 ANGLE= 36.3 DEGREES :DIRB : |BROYD|= 0.804D-02 |PRATT|= 0.656D-03 ANGLE= 33.5 DEGREES MSEC1 MIXING SCHEME WITH 0.028 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 6.6174391 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0449599 :CTO002: TOTAL CHARGE IN SPHERE 2 = 31.6463205 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 120.00000 120.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14812.659438 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 369.836 0.000 0.000 369.836 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 369.836 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 369.836000000 partial forces ------- FeSe.scf0 -------- --------- :ITE648:648. ITERATION --------- :NATO : 2 INDEPENDEND AND 4 TOTAL ATOMS IN UNITCELL SUBSTANCE: FeSe LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.12881 7.12881 10.43450 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 530.28024 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 80 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.31316E+00 :EFG001: EFG = 0.44621 *10**21 V / m**2 V20 TOT/SRF= 0.38643 -0.05174 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.22310 0.00000 0.00000 -0.22310 0.00000 0.00000 0.00000 -0.22310 0.00000 0.00000 -0.22310 0.00000 0.00000 0.00000 0.44621 0.00000 0.00000 0.44621 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 Se VCOUL-ZERO = 0.13073E+00 :EFG002: EFG = -4.02891 *10**21 V / m**2 V20 TOT/SRF= -3.48914 0.01032 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 2.01446 0.00000 0.00000 2.01446 0.00000 0.00000 0.00000 2.01446 0.00000 0.00000 2.01446 0.00000 0.00000 0.00000 -4.02891 0.00000 0.00000 -4.02891 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 1787.588 0.000 0.000 1787.588 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.5474771E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.5474771E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4444463E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4444463E-03 :DEN : DENSITY INTEGRALS = -6223.961602 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.65953 0.65236 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.42742 -0.65953 -0.76789 v5,v5c,v5x 0.17312 0.65236 -0.47923 :VZERY:v0,v0c,v0x -0.69290 0.00000 -0.69290 v5,v5c,v5x -0.69290 0.00000 -0.69290 :VZERX:v0,v0c,v0x 0.07536 0.75331 -0.67794 v5,v5c,v5x 0.07536 0.75331 -0.67794 ------- FeSe.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5675 E(BOTTOM)= -3.605 E(TOP)= -3.530 LOCAL ORBITAL :E2_0001: E( 2)= 0.2350 E(BOTTOM)= -0.010 E(TOP)= 0.480 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Se :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= 0.3000 APW+lo :E2_0002: E( 2)= -3.1250 E(BOTTOM)= -3.160 E(TOP)= -3.090 LOCAL ORBITAL :E0_0002: E( 0)= -1.0100 E(BOTTOM)= -1.550 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 551LOs: 54 RKM= 7.99 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5714667 -3.5714667 -3.5629970 -3.5629970 -3.5592682 :EIG00006: -3.5573878 -3.1217889 -3.1217293 -3.1212739 -3.1212529 :EIG00011: -3.1208835 -3.1208835 -3.1208357 -3.1208357 -3.1201785 :EIG00016: -3.1201352 -0.6606607 -0.5692425 -0.0392036 0.0779997 :EIG00021: 0.0947696 0.0947696 0.1503620 0.1593103 0.1593103 :EIG00026: 0.2837491 0.2866338 0.3283663 0.3442499 0.3442499 :EIG00031: 0.3774312 0.4275523 0.5277853 0.5277853 0.5881803 :EIG00036: 0.7358687 0.7979804 0.8920455 0.8920455 0.9149695 :EIG00041: 1.2867134 1.3448453 1.3577919 1.3699581 1.3754548 :EIG00046: 1.3789186 1.3789186 1.4300303 1.4677761 1.4677761 :EIG00051: 1.5870892 1.5870892 1.6775201 1.7094288 1.8903395 :EIG00056: 1.9660813 ******************************************************** :KPT : NUMBER OF K-POINTS: 819 ------- FeSe.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00022: 22 0.082072 0.146842 2.00000000 :BAN00023: 23 0.100385 0.157680 2.00000000 :BAN00024: 24 0.121198 0.179293 2.00000000 :BAN00025: 25 0.156359 0.239877 2.00000000 :BAN00026: 26 0.201307 0.287544 2.00000000 :BAN00027: 27 0.222293 0.300043 2.00000000 :BAN00028: 28 0.224514 0.328366 2.00000000 :BAN00029: 29 0.268153 0.358194 1.92516922 :BAN00030: 30 0.268167 0.358194 1.86103078 :BAN00031: 31 0.305630 0.453843 0.11783699 :BAN00032: 32 0.305895 0.455079 0.09596301 :BAN00033: 33 0.392266 0.527785 0.00000000 :BAN00034: 34 0.392266 0.527785 0.00000000 :BAN00035: 35 0.588180 0.851664 0.00000000 :BAN00036: 36 0.695029 0.862263 0.00000000 :BAN00037: 37 0.771268 0.970622 0.00000000 Energy to separate low and high energystates: -0.08920 :NLDA : NUMBER OF ELECTRONS = 60.000 :FLDA : F E R M I - ENERGY = 0.82881 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 60.000 :FER : F E R M I - ENERGY = 0.42220 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.045665 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3851 6.4397 6.1765 0.0345 2.1286 4.3111 0.0000 1.3594 1.2241 1.2422 2.3508 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0625 -0.6213 6.0476 -3.5345 0.0564 -0.6157 0.0065 -0.7518 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3227 0.0522 0.3921 0.1025 6.1201 0.2524 0.0281 0.1456 :VZZ001: EFG INSIDE SPHERE 1 = 0.598537 UP TO R = 2.38000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.646720 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.4031 2.187210.0433 0.0107 0.7443 1.4429 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: 1.2990 -0.5904 0.0147 -0.6849 9.9819 -3.1210 0.0002 -2.7258 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.1041 0.0795 2.1725 0.0999 0.0615 0.2124 0.0105 0.2510 :VZZ002: EFG INSIDE SPHERE 2 = -4.142860 UP TO R = 2.11000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 60.000000 :SUM : SUM OF EIGENVALUES = -103.136071692 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 76.9878506665 = 26.1542013142 sum_i Sigma_oo(i)*n(i)/2= 81.7925312705 *n/2= 81.7943427003 :EORB -0.706541359086 ------- FeSe.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.461066681 Ry :2S 001: 2S -59.385881335 Ry :2PP001: 2P* -51.087977621 Ry :2P 001: 2P -50.170565624 Ry :3S 001: 3S -6.057620844 Ry 2.ATOM Se 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 1418.628 0.000 0.000 -1418.628 :1S 002: 1S -918.024988863 Ry :2S 002: 2S -117.290797978 Ry :2PP002: 2P* -105.138359165 Ry :2P 002: 2P -102.068982297 Ry :3S 002: 3S -14.904248470 Ry :3PP002: 3P* -10.748952996 Ry :3P 002: 3P -10.317406953 Ry ------- FeSe.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.824197 0.000000 14883.055866 14888.880063 :RTO002: 2 54.269315 0.000000 39112.287574 39166.556889 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 6.6151890 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0447319 :NTO002: TOTAL CHARGE IN SPHERE 2 = 31.6463220 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 120.00000 119.99730 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 6.6174391 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0449599 :OTO002: TOTAL CHARGE IN SPHERE 2 = 31.6463205 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 120.00000 120.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0006629 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0001541 :DIS : CHARGE DISTANCE ( 0.0006629 for atom 1 spin 1) 0.0004085 :BIG check (qbig,qrms,qtot) 0.221D-03 0.340D-03 0.408D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 8.77480 DISTAN 0.0002893 :CHARG: CLM CHARGE TOTAL 3.20593 DISTAN 0.0002444 :REDuction and DMIX in Broyd: 1.0992 0.2000 :INFO : Dynamic rescale 0.410D+01 :INFO : Number of Memory Steps 8 Skipping 124 :INFO : Reduction 0.7679 Expected 0.3830 Next 0.5130 All 0.6996 :INFO : Bounds 0.404D-01 0.200D+00 0.195D+00 0.404D-01 :DIRM : MEMORY 8/8 RESCALE 4.101 RED 0.768 PRED 0.383 NEXT 0.513 :INFO : DMIXM and Projections 0.404D-01 0.513D+00 :DIRP : |BROYD|= 0.208D-03 |PRATT|= 0.276D-03 ANGLE= 61.5 DEGREES :DIRB : |BROYD|= 0.574D-03 |PRATT|= 0.648D-03 ANGLE= 52.4 DEGREES MSEC1 MIXING SCHEME WITH 0.040 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 6.6174501 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0449496 :CTO002: TOTAL CHARGE IN SPHERE 2 = 31.6463253 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 120.00000 120.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14812.659430 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 368.960 0.000 0.000 368.960 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 368.960 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 368.960000000 partial forces ------- FeSe.scf0 -------- --------- :ITE649:649. ITERATION --------- :NATO : 2 INDEPENDEND AND 4 TOTAL ATOMS IN UNITCELL SUBSTANCE: FeSe LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.12881 7.12881 10.43450 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 530.28024 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 80 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.31315E+00 :EFG001: EFG = 0.44280 *10**21 V / m**2 V20 TOT/SRF= 0.38348 -0.05174 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.22140 0.00000 0.00000 -0.22140 0.00000 0.00000 0.00000 -0.22140 0.00000 0.00000 -0.22140 0.00000 0.00000 0.00000 0.44280 0.00000 0.00000 0.44280 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 Se VCOUL-ZERO = 0.13073E+00 :EFG002: EFG = -4.02987 *10**21 V / m**2 V20 TOT/SRF= -3.48997 0.01031 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 2.01493 0.00000 0.00000 2.01493 0.00000 0.00000 0.00000 2.01493 0.00000 0.00000 2.01493 0.00000 0.00000 0.00000 -4.02987 0.00000 0.00000 -4.02987 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 1787.999 0.000 0.000 1787.999 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.5476946E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.5476946E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4444183E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4444183E-03 :DEN : DENSITY INTEGRALS = -6223.963303 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.65954 0.65237 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.42743 -0.65954 -0.76788 v5,v5c,v5x 0.17313 0.65237 -0.47924 :VZERY:v0,v0c,v0x -0.69290 0.00000 -0.69290 v5,v5c,v5x -0.69290 0.00000 -0.69290 :VZERX:v0,v0c,v0x 0.07536 0.75331 -0.67794 v5,v5c,v5x 0.07536 0.75331 -0.67794 ------- FeSe.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5675 E(BOTTOM)= -3.605 E(TOP)= -3.530 LOCAL ORBITAL :E2_0001: E( 2)= 0.2350 E(BOTTOM)= -0.010 E(TOP)= 0.480 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Se :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= 0.3000 APW+lo :E2_0002: E( 2)= -3.1250 E(BOTTOM)= -3.160 E(TOP)= -3.090 LOCAL ORBITAL :E0_0002: E( 0)= -1.0100 E(BOTTOM)= -1.550 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 551LOs: 54 RKM= 7.99 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5714676 -3.5714676 -3.5629979 -3.5629979 -3.5592663 :EIG00006: -3.5573859 -3.1217758 -3.1217163 -3.1212608 -3.1212398 :EIG00011: -3.1208702 -3.1208702 -3.1208224 -3.1208224 -3.1201651 :EIG00016: -3.1201218 -0.6606601 -0.5692412 -0.0392023 0.0779976 :EIG00021: 0.0947676 0.0947676 0.1503577 0.1593094 0.1593094 :EIG00026: 0.2837474 0.2866340 0.3283632 0.3442495 0.3442495 :EIG00031: 0.3774285 0.4275564 0.5277876 0.5277876 0.5881787 :EIG00036: 0.7358669 0.7979804 0.8920453 0.8920453 0.9149691 :EIG00041: 1.2867186 1.3448461 1.3577942 1.3699604 1.3754558 :EIG00046: 1.3789144 1.3789144 1.4300298 1.4677788 1.4677788 :EIG00051: 1.5870931 1.5870931 1.6775153 1.7094284 1.8903373 :EIG00056: 1.9660831 ******************************************************** :KPT : NUMBER OF K-POINTS: 819 ------- FeSe.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00022: 22 0.082070 0.146841 2.00000000 :BAN00023: 23 0.100384 0.157676 2.00000000 :BAN00024: 24 0.121196 0.179292 2.00000000 :BAN00025: 25 0.156354 0.239874 2.00000000 :BAN00026: 26 0.201304 0.287542 2.00000000 :BAN00027: 27 0.222290 0.300044 2.00000000 :BAN00028: 28 0.224511 0.328363 2.00000000 :BAN00029: 29 0.268151 0.358193 1.92516717 :BAN00030: 30 0.268165 0.358193 1.86103614 :BAN00031: 31 0.305629 0.453844 0.11783442 :BAN00032: 32 0.305894 0.455080 0.09596226 :BAN00033: 33 0.392265 0.527788 0.00000000 :BAN00034: 34 0.392265 0.527788 0.00000000 :BAN00035: 35 0.588179 0.851663 0.00000000 :BAN00036: 36 0.695030 0.862264 0.00000000 :BAN00037: 37 0.771269 0.970621 0.00000000 Energy to separate low and high energystates: -0.08920 :NLDA : NUMBER OF ELECTRONS = 60.000 :FLDA : F E R M I - ENERGY = 0.82881 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 60.000 :FER : F E R M I - ENERGY = 0.42219 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.045690 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3851 6.4397 6.1765 0.0345 2.1286 4.3111 0.0000 1.3594 1.2241 1.2422 2.3508 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0625 -0.6213 6.0476 -3.5345 0.0564 -0.6157 0.0065 -0.7518 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3227 0.0522 0.3921 0.1025 6.1201 0.2524 0.0281 0.1456 :VZZ001: EFG INSIDE SPHERE 1 = 0.599383 UP TO R = 2.38000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.646699 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.4031 2.187210.0433 0.0107 0.7443 1.4429 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: 1.2990 -0.5904 0.0147 -0.6849 9.9819 -3.1210 0.0002 -2.7258 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.1041 0.0795 2.1725 0.0999 0.0615 0.2124 0.0105 0.2510 :VZZ002: EFG INSIDE SPHERE 2 = -4.142286 UP TO R = 2.11000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 60.000000 :SUM : SUM OF EIGENVALUES = -103.135832934 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 76.9878506665 = 26.1542013142 sum_i Sigma_oo(i)*n(i)/2= 81.7925312705 *n/2= 81.7943427003 :EORB -0.706541359086 ------- FeSe.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.461022978 Ry :2S 001: 2S -59.385855549 Ry :2PP001: 2P* -51.087949294 Ry :2P 001: 2P -50.170537525 Ry :3S 001: 3S -6.057620158 Ry 2.ATOM Se 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 1418.872 0.000 0.000 -1418.872 :1S 002: 1S -918.024952155 Ry :2S 002: 2S -117.290769268 Ry :2PP002: 2P* -105.138329030 Ry :2P 002: 2P -102.068952361 Ry :3S 002: 3S -14.904234824 Ry :3PP002: 3P* -10.748939349 Ry :3P 002: 3P -10.317393562 Ry ------- FeSe.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.824282 0.000000 14883.055420 14888.879702 :RTO002: 2 54.269277 0.000000 39112.287207 39166.556484 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 6.6151812 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0447567 :NTO002: TOTAL CHARGE IN SPHERE 2 = 31.6463010 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 120.00000 119.99730 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 6.6174501 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0449496 :OTO002: TOTAL CHARGE IN SPHERE 2 = 31.6463253 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 120.00000 120.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0006163 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0001766 :DIS : CHARGE DISTANCE ( 0.0006163 for atom 1 spin 1) 0.0003964 :BIG check (qbig,qrms,qtot) 0.205D-03 0.321D-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 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 8.77484 DISTAN 0.0002840 :CHARG: CLM CHARGE TOTAL 3.20593 DISTAN 0.0002378 :REDuction and DMIX in Broyd: 1.0992 0.2000 :INFO : Dynamic rescale 0.379D+01 :INFO : Number of Memory Steps 8 Skipping 125 :INFO : Reduction 0.9775 Expected 0.5130 Next 0.4703 All 0.9745 :INFO : Bounds 0.415D-01 0.200D+00 0.213D+00 0.415D-01 :DIRM : MEMORY 8/8 RESCALE 3.785 RED 0.977 PRED 0.513 NEXT 0.470 :INFO : DMIXM and Projections 0.415D-01 0.470D+00 :DIRP : |BROYD|= 0.124D-02 |PRATT|= 0.257D-03 ANGLE= 49.6 DEGREES :DIRB : |BROYD|= 0.200D-02 |PRATT|= 0.639D-03 ANGLE= 73.9 DEGREES MSEC1 MIXING SCHEME WITH 0.042 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 6.6172993 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0449575 :CTO002: TOTAL CHARGE IN SPHERE 2 = 31.6463929 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 120.00000 120.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14812.659435 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 369.127 0.000 0.000 369.127 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 0.000 369.127 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 369.127000000 partial forces ------- FeSe.scf0 -------- --------- :ITE650:650. ITERATION --------- :NATO : 2 INDEPENDEND AND 4 TOTAL ATOMS IN UNITCELL SUBSTANCE: FeSe LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.12881 7.12881 10.43450 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 530.28024 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 80 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.31311E+00 :EFG001: EFG = 0.41420 *10**21 V / m**2 V20 TOT/SRF= 0.35871 -0.05176 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.20710 0.00000 0.00000 -0.20710 0.00000 0.00000 0.00000 -0.20710 0.00000 0.00000 -0.20710 0.00000 0.00000 0.00000 0.41420 0.00000 0.00000 0.41420 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 Se VCOUL-ZERO = 0.13075E+00 :EFG002: EFG = -4.04546 *10**21 V / m**2 V20 TOT/SRF= -3.50347 0.01028 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 2.02273 0.00000 0.00000 2.02273 0.00000 0.00000 0.00000 2.02273 0.00000 0.00000 2.02273 0.00000 0.00000 0.00000 -4.04546 0.00000 0.00000 -4.04546 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 1788.530 0.000 0.000 1788.530 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.5493186E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.5493186E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4441819E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4441819E-03 :DEN : DENSITY INTEGRALS = -6223.968299 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.65959 0.65242 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.42742 -0.65959 -0.76783 v5,v5c,v5x 0.17316 0.65242 -0.47925 :VZERY:v0,v0c,v0x -0.69290 0.00000 -0.69290 v5,v5c,v5x -0.69290 0.00000 -0.69290 :VZERX:v0,v0c,v0x 0.07537 0.75330 -0.67793 v5,v5c,v5x 0.07537 0.75330 -0.67793 ------- FeSe.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5675 E(BOTTOM)= -3.605 E(TOP)= -3.530 LOCAL ORBITAL :E2_0001: E( 2)= 0.2350 E(BOTTOM)= -0.010 E(TOP)= 0.480 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Se :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= 0.3000 APW+lo :E2_0002: E( 2)= -3.1250 E(BOTTOM)= -3.160 E(TOP)= -3.090 LOCAL ORBITAL :E0_0002: E( 0)= -1.0100 E(BOTTOM)= -1.550 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 551LOs: 54 RKM= 7.99 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5714800 -3.5714800 -3.5630100 -3.5630100 -3.5592224 :EIG00006: -3.5573418 -3.1217259 -3.1216664 -3.1212112 -3.1211902 :EIG00011: -3.1208188 -3.1208188 -3.1207710 -3.1207710 -3.1201139 :EIG00016: -3.1200707 -0.6606531 -0.5692303 -0.0391962 0.0779827 :EIG00021: 0.0947712 0.0947712 0.1503305 0.1593125 0.1593125 :EIG00026: 0.2837674 0.2866563 0.3283392 0.3442608 0.3442608 :EIG00031: 0.3774048 0.4275690 0.5278055 0.5278055 0.5881677 :EIG00036: 0.7358497 0.7979930 0.8920403 0.8920403 0.9149846 :EIG00041: 1.2867418 1.3448503 1.3578046 1.3699703 1.3754530 :EIG00046: 1.3788970 1.3788970 1.4300323 1.4677902 1.4677902 :EIG00051: 1.5871061 1.5871061 1.6774617 1.7094297 1.8903055 :EIG00056: 1.9660874 ******************************************************** :KPT : NUMBER OF K-POINTS: 819 ------- FeSe.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00022: 22 0.082075 0.146840 2.00000000 :BAN00023: 23 0.100378 0.157650 2.00000000 :BAN00024: 24 0.121193 0.179293 2.00000000 :BAN00025: 25 0.156329 0.239860 2.00000000 :BAN00026: 26 0.201306 0.287562 2.00000000 :BAN00027: 27 0.222274 0.300066 2.00000000 :BAN00028: 28 0.224507 0.328339 2.00000000 :BAN00029: 29 0.268148 0.358203 1.92513784 :BAN00030: 30 0.268173 0.358203 1.86105418 :BAN00031: 31 0.305641 0.453856 0.11782973 :BAN00032: 32 0.305906 0.455092 0.09597826 :BAN00033: 33 0.392267 0.527805 0.00000000 :BAN00034: 34 0.392267 0.527805 0.00000000 :BAN00035: 35 0.588168 0.851664 0.00000000 :BAN00036: 36 0.695027 0.862267 0.00000000 :BAN00037: 37 0.771271 0.970620 0.00000000 Energy to separate low and high energystates: -0.08920 :NLDA : NUMBER OF ELECTRONS = 60.000 :FLDA : F E R M I - ENERGY = 0.82881 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 60.000 :FER : F E R M I - ENERGY = 0.42219 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.045745 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3852 6.4398 6.1766 0.0345 2.1286 4.3111 0.0000 1.3593 1.2243 1.2423 2.3506 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0625 -0.6212 6.0476 -3.5345 0.0564 -0.6157 0.0065 -0.7518 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3227 0.0522 0.3922 0.1025 6.1201 0.2524 0.0281 0.1456 :VZZ001: EFG INSIDE SPHERE 1 = 0.615755 UP TO R = 2.38000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.646622 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.4031 2.187110.0433 0.0107 0.7443 1.4429 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: 1.2990 -0.5904 0.0147 -0.6848 9.9819 -3.1209 0.0002 -2.7259 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.1041 0.0795 2.1724 0.0999 0.0615 0.2124 0.0105 0.2509 :VZZ002: EFG INSIDE SPHERE 2 = -4.140300 UP TO R = 2.11000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 60.000000 :SUM : SUM OF EIGENVALUES = -103.134694453 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 76.9878506665 = 26.1542013142 sum_i Sigma_oo(i)*n(i)/2= 81.7925312705 *n/2= 81.7943427003 :EORB -0.706541359086 ------- FeSe.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.460953292 Ry :2S 001: 2S -59.385803131 Ry :2PP001: 2P* -51.087893744 Ry :2P 001: 2P -50.170482256 Ry :3S 001: 3S -6.057611262 Ry 2.ATOM Se 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 1419.053 0.000 0.000 -1419.053 :1S 002: 1S -918.024841842 Ry :2S 002: 2S -117.290685662 Ry :2PP002: 2P* -105.138241251 Ry :2P 002: 2P -102.068865169 Ry :3S 002: 3S -14.904182731 Ry :3PP002: 3P* -10.748887217 Ry :3P 002: 3P -10.317341907 Ry ------- FeSe.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.824571 0.000000 14883.055010 14888.879581 :RTO002: 2 54.268871 0.000000 39112.287149 39166.556020 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 6.6152223 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0448123 :NTO002: TOTAL CHARGE IN SPHERE 2 = 31.6462249 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 120.00000 119.99730 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 6.6172993 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0449575 :OTO002: TOTAL CHARGE IN SPHERE 2 = 31.6463929 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 120.00000 120.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0004917 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0002583 :DIS : CHARGE DISTANCE ( 0.0004917 for atom 1 spin 1) 0.0003750 :BIG check (qbig,qrms,qtot) 0.164D-03 0.278D-03 0.375D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 8.77508 DISTAN 0.0002479 :CHARG: CLM CHARGE TOTAL 3.20594 DISTAN 0.0002364 :REDuction and DMIX in Broyd: 1.0993 0.2000 :INFO : Dynamic rescale 0.357D+01 :INFO : Number of Memory Steps 8 Skipping 126 :INFO : Reduction 0.9354 Expected 0.4703 Next 0.4758 All 0.9772 :INFO : Bounds 0.425D-01 0.200D+00 0.210D+00 0.425D-01 :DIRM : MEMORY 8/8 RESCALE 3.569 RED 0.935 PRED 0.470 NEXT 0.476 :INFO : DMIXM and Projections 0.425D-01 0.476D+00 :DIRP : |BROYD|= 0.260D-03 |PRATT|= 0.216D-03 ANGLE= 60.3 DEGREES :DIRB : |BROYD|= 0.476D-03 |PRATT|= 0.633D-03 ANGLE= 99.5 DEGREES MSEC1 MIXING SCHEME WITH 0.042 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 6.6172206 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0449771 :CTO002: TOTAL CHARGE IN SPHERE 2 = 31.6464127 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 120.00000 120.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14812.659450 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 369.477 0.000 0.000 369.477 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 369.477 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 369.477000000 partial forces ------- FeSe.scf0 -------- --------- :ITE651:651. ITERATION --------- :NATO : 2 INDEPENDEND AND 4 TOTAL ATOMS IN UNITCELL SUBSTANCE: FeSe LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.12881 7.12881 10.43450 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 530.28024 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 80 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.31311E+00 :EFG001: EFG = 0.41123 *10**21 V / m**2 V20 TOT/SRF= 0.35614 -0.05177 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.20562 0.00000 0.00000 -0.20562 0.00000 0.00000 0.00000 -0.20562 0.00000 0.00000 -0.20562 0.00000 0.00000 0.00000 0.41123 0.00000 0.00000 0.41123 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 Se VCOUL-ZERO = 0.13075E+00 :EFG002: EFG = -4.05087 *10**21 V / m**2 V20 TOT/SRF= -3.50815 0.01028 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 2.02543 0.00000 0.00000 2.02543 0.00000 0.00000 0.00000 2.02543 0.00000 0.00000 2.02543 0.00000 0.00000 0.00000 -4.05087 0.00000 0.00000 -4.05087 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 1787.858 0.000 0.000 1787.858 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.5496037E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.5496037E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4441312E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4441312E-03 :DEN : DENSITY INTEGRALS = -6223.968338 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.65958 0.65241 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.42739 -0.65958 -0.76781 v5,v5c,v5x 0.17316 0.65241 -0.47925 :VZERY:v0,v0c,v0x -0.69290 0.00000 -0.69290 v5,v5c,v5x -0.69290 0.00000 -0.69290 :VZERX:v0,v0c,v0x 0.07537 0.75329 -0.67792 v5,v5c,v5x 0.07537 0.75329 -0.67792 ------- FeSe.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5675 E(BOTTOM)= -3.605 E(TOP)= -3.530 LOCAL ORBITAL :E2_0001: E( 2)= 0.2350 E(BOTTOM)= -0.010 E(TOP)= 0.480 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Se :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= 0.3000 APW+lo :E2_0002: E( 2)= -3.1250 E(BOTTOM)= -3.160 E(TOP)= -3.090 LOCAL ORBITAL :E0_0002: E( 0)= -1.0100 E(BOTTOM)= -1.550 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 551LOs: 54 RKM= 7.99 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5714812 -3.5714812 -3.5630113 -3.5630113 -3.5592190 :EIG00006: -3.5573385 -3.1217243 -3.1216648 -3.1212098 -3.1211887 :EIG00011: -3.1208169 -3.1208169 -3.1207691 -3.1207691 -3.1201120 :EIG00016: -3.1200687 -0.6606516 -0.5692282 -0.0391980 0.0779814 :EIG00021: 0.0947724 0.0947724 0.1503287 0.1593131 0.1593131 :EIG00026: 0.2837693 0.2866570 0.3283379 0.3442617 0.3442617 :EIG00031: 0.3774027 0.4275652 0.5278059 0.5278059 0.5881647 :EIG00036: 0.7358469 0.7979928 0.8920373 0.8920373 0.9149859 :EIG00041: 1.2867399 1.3448458 1.3578036 1.3699694 1.3754478 :EIG00046: 1.3788956 1.3788956 1.4300331 1.4677879 1.4677879 :EIG00051: 1.5871026 1.5871026 1.6774448 1.7094279 1.8902954 :EIG00056: 1.9660851 ******************************************************** :KPT : NUMBER OF K-POINTS: 819 ------- FeSe.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00022: 22 0.082076 0.146841 2.00000000 :BAN00023: 23 0.100377 0.157648 2.00000000 :BAN00024: 24 0.121193 0.179294 2.00000000 :BAN00025: 25 0.156327 0.239859 2.00000000 :BAN00026: 26 0.201306 0.287564 2.00000000 :BAN00027: 27 0.222273 0.300066 2.00000000 :BAN00028: 28 0.224507 0.328338 2.00000000 :BAN00029: 29 0.268148 0.358204 1.92513660 :BAN00030: 30 0.268174 0.358204 1.86105295 :BAN00031: 31 0.305642 0.453855 0.11783038 :BAN00032: 32 0.305907 0.455091 0.09598007 :BAN00033: 33 0.392267 0.527806 0.00000000 :BAN00034: 34 0.392267 0.527806 0.00000000 :BAN00035: 35 0.588165 0.851665 0.00000000 :BAN00036: 36 0.695022 0.862263 0.00000000 :BAN00037: 37 0.771267 0.970617 0.00000000 Energy to separate low and high energystates: -0.08920 :NLDA : NUMBER OF ELECTRONS = 60.000 :FLDA : F E R M I - ENERGY = 0.82881 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 60.000 :FER : F E R M I - ENERGY = 0.42219 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.045736 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3852 6.4398 6.1765 0.0345 2.1286 4.3111 0.0000 1.3593 1.2243 1.2423 2.3506 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0625 -0.6212 6.0476 -3.5345 0.0564 -0.6157 0.0065 -0.7518 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3227 0.0522 0.3922 0.1025 6.1201 0.2524 0.0281 0.1456 :VZZ001: EFG INSIDE SPHERE 1 = 0.617083 UP TO R = 2.38000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.646617 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.4031 2.187110.0433 0.0107 0.7443 1.4429 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: 1.2990 -0.5904 0.0147 -0.6848 9.9819 -3.1209 0.0002 -2.7259 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.1041 0.0795 2.1724 0.0999 0.0615 0.2124 0.0105 0.2509 :VZZ002: EFG INSIDE SPHERE 2 = -4.140457 UP TO R = 2.11000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 60.000000 :SUM : SUM OF EIGENVALUES = -103.134651534 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 76.9878506665 = 26.1542013142 sum_i Sigma_oo(i)*n(i)/2= 81.7925312705 *n/2= 81.7943427003 :EORB -0.706541359086 ------- FeSe.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.460951797 Ry :2S 001: 2S -59.385803137 Ry :2PP001: 2P* -51.087893536 Ry :2P 001: 2P -50.170482065 Ry :3S 001: 3S -6.057611105 Ry 2.ATOM Se 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 1418.622 0.000 0.000 -1418.622 :1S 002: 1S -918.024842630 Ry :2S 002: 2S -117.290688095 Ry :2PP002: 2P* -105.138243606 Ry :2P 002: 2P -102.068867536 Ry :3S 002: 3S -14.904180947 Ry :3PP002: 3P* -10.748885406 Ry :3P 002: 3P -10.317339995 Ry ------- FeSe.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.824573 0.000000 14883.054917 14888.879490 :RTO002: 2 54.268696 0.000000 39112.287658 39166.556354 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 6.6152504 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0448033 :NTO002: TOTAL CHARGE IN SPHERE 2 = 31.6462199 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 120.00000 119.99730 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 6.6172206 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0449771 :OTO002: TOTAL CHARGE IN SPHERE 2 = 31.6464127 :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 = 0.0002634 :DIS : CHARGE DISTANCE ( 0.0005141 for atom 1 spin 1) 0.0003887 :BIG check (qbig,qrms,qtot) 0.171D-03 0.289D-03 0.389D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 8.77503 DISTAN 0.0002417 :CHARG: CLM CHARGE TOTAL 3.20594 DISTAN 0.0002388 :REDuction and DMIX in Broyd: 1.0992 0.2000 :INFO : Dynamic rescale 0.339D+01 :INFO : Number of Memory Steps 8 Skipping 127 :INFO : Reduction 0.9927 Expected 0.4758 Next 0.4693 All 1.0065 :INFO : Bounds 0.422D-01 0.200D+00 0.213D+00 0.422D-01 :DIRM : MEMORY 8/8 RESCALE 3.392 RED 0.993 PRED 0.476 NEXT 0.469 :INFO : DMIXM and Projections 0.422D-01 0.469D+00 :DIRP : |BROYD|= 0.472D-04 |PRATT|= 0.199D-03 ANGLE= 145.6 DEGREES :DIRB : |BROYD|= 0.101D-03 |PRATT|= 0.630D-03 ANGLE= 100.9 DEGREES MSEC1 MIXING SCHEME WITH 0.042 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 6.6172117 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0449798 :CTO002: TOTAL CHARGE IN SPHERE 2 = 31.6464143 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 120.00000 120.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14812.659449 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 369.236 0.000 0.000 369.236 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 0.000 369.236 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 369.236000000 partial forces ------- FeSe.scf0 -------- --------- :ITE652:652. ITERATION --------- :NATO : 2 INDEPENDEND AND 4 TOTAL ATOMS IN UNITCELL SUBSTANCE: FeSe LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.12881 7.12881 10.43450 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 530.28024 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 80 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.31311E+00 :EFG001: EFG = 0.41216 *10**21 V / m**2 V20 TOT/SRF= 0.35694 -0.05177 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.20608 0.00000 0.00000 -0.20608 0.00000 0.00000 0.00000 -0.20608 0.00000 0.00000 -0.20608 0.00000 0.00000 0.00000 0.41216 0.00000 0.00000 0.41216 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 Se VCOUL-ZERO = 0.13075E+00 :EFG002: EFG = -4.04981 *10**21 V / m**2 V20 TOT/SRF= -3.50724 0.01028 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 2.02490 0.00000 0.00000 2.02490 0.00000 0.00000 0.00000 2.02490 0.00000 0.00000 2.02490 0.00000 0.00000 0.00000 -4.04981 0.00000 0.00000 -4.04981 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 1787.808 0.000 0.000 1787.808 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.5495442E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.5495442E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4441398E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4441398E-03 :DEN : DENSITY INTEGRALS = -6223.968168 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.65957 0.65241 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.42739 -0.65957 -0.76781 v5,v5c,v5x 0.17315 0.65241 -0.47925 :VZERY:v0,v0c,v0x -0.69290 0.00000 -0.69290 v5,v5c,v5x -0.69290 0.00000 -0.69290 :VZERX:v0,v0c,v0x 0.07537 0.75329 -0.67792 v5,v5c,v5x 0.07537 0.75329 -0.67792 ------- FeSe.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5675 E(BOTTOM)= -3.605 E(TOP)= -3.530 LOCAL ORBITAL :E2_0001: E( 2)= 0.2350 E(BOTTOM)= -0.010 E(TOP)= 0.480 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Se :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= 0.3000 APW+lo :E2_0002: E( 2)= -3.1250 E(BOTTOM)= -3.160 E(TOP)= -3.090 LOCAL ORBITAL :E0_0002: E( 0)= -1.0100 E(BOTTOM)= -1.550 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 551LOs: 54 RKM= 7.99 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5714810 -3.5714810 -3.5630111 -3.5630111 -3.5592203 :EIG00006: -3.5573397 -3.1217256 -3.1216661 -3.1212111 -3.1211900 :EIG00011: -3.1208184 -3.1208184 -3.1207705 -3.1207705 -3.1201135 :EIG00016: -3.1200702 -0.6606516 -0.5692281 -0.0391986 0.0779815 :EIG00021: 0.0947722 0.0947722 0.1503290 0.1593130 0.1593130 :EIG00026: 0.2837685 0.2866561 0.3283384 0.3442611 0.3442611 :EIG00031: 0.3774030 0.4275644 0.5278055 0.5278055 0.5881646 :EIG00036: 0.7358472 0.7979918 0.8920368 0.8920368 0.9149848 :EIG00041: 1.2867387 1.3448446 1.3578030 1.3699686 1.3754469 :EIG00046: 1.3788952 1.3788952 1.4300326 1.4677870 1.4677870 :EIG00051: 1.5871018 1.5871018 1.6774458 1.7094273 1.8902962 :EIG00056: 1.9660843 ******************************************************** :KPT : NUMBER OF K-POINTS: 819 ------- FeSe.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00022: 22 0.082076 0.146841 2.00000000 :BAN00023: 23 0.100377 0.157649 2.00000000 :BAN00024: 24 0.121193 0.179294 2.00000000 :BAN00025: 25 0.156327 0.239859 2.00000000 :BAN00026: 26 0.201306 0.287564 2.00000000 :BAN00027: 27 0.222273 0.300065 2.00000000 :BAN00028: 28 0.224506 0.328338 2.00000000 :BAN00029: 29 0.268148 0.358203 1.92513748 :BAN00030: 30 0.268173 0.358203 1.86105259 :BAN00031: 31 0.305642 0.453855 0.11783038 :BAN00032: 32 0.305907 0.455091 0.09597954 :BAN00033: 33 0.392267 0.527805 0.00000000 :BAN00034: 34 0.392267 0.527805 0.00000000 :BAN00035: 35 0.588165 0.851664 0.00000000 :BAN00036: 36 0.695022 0.862262 0.00000000 :BAN00037: 37 0.771266 0.970617 0.00000000 Energy to separate low and high energystates: -0.08920 :NLDA : NUMBER OF ELECTRONS = 60.000 :FLDA : F E R M I - ENERGY = 0.82881 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 60.000 :FER : F E R M I - ENERGY = 0.42219 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.045735 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3852 6.4398 6.1765 0.0345 2.1286 4.3111 0.0000 1.3593 1.2243 1.2423 2.3506 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0625 -0.6212 6.0476 -3.5345 0.0564 -0.6157 0.0065 -0.7518 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3227 0.0522 0.3922 0.1025 6.1201 0.2524 0.0281 0.1456 :VZZ001: EFG INSIDE SPHERE 1 = 0.616665 UP TO R = 2.38000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.646617 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.4031 2.187110.0433 0.0107 0.7443 1.4429 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: 1.2990 -0.5904 0.0147 -0.6848 9.9819 -3.1209 0.0002 -2.7259 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.1041 0.0795 2.1724 0.0999 0.0615 0.2124 0.0105 0.2509 :VZZ002: EFG INSIDE SPHERE 2 = -4.140510 UP TO R = 2.11000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 60.000000 :SUM : SUM OF EIGENVALUES = -103.134688443 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 76.9878506665 = 26.1542013142 sum_i Sigma_oo(i)*n(i)/2= 81.7925312705 *n/2= 81.7943427003 :EORB -0.706541359086 ------- FeSe.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.460952662 Ry :2S 001: 2S -59.385803843 Ry :2PP001: 2P* -51.087894296 Ry :2P 001: 2P -50.170482820 Ry :3S 001: 3S -6.057611383 Ry 2.ATOM Se 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 1418.602 0.000 0.000 -1418.602 :1S 002: 1S -918.024848190 Ry :2S 002: 2S -117.290692362 Ry :2PP002: 2P* -105.138248113 Ry :2P 002: 2P -102.068872008 Ry :3S 002: 3S -14.904182402 Ry :3PP002: 3P* -10.748886859 Ry :3P 002: 3P -10.317341400 Ry ------- FeSe.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.824573 0.000000 14883.054869 14888.879442 :RTO002: 2 54.268673 0.000000 39112.287737 39166.556410 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 6.6152539 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0448024 :NTO002: TOTAL CHARGE IN SPHERE 2 = 31.6462190 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 120.00000 119.99730 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 6.6172117 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0449798 :OTO002: TOTAL CHARGE IN SPHERE 2 = 31.6464143 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 120.00000 120.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0005179 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0002614 :DIS : CHARGE DISTANCE ( 0.0005179 for atom 1 spin 1) 0.0003897 :BIG check (qbig,qrms,qtot) 0.173D-03 0.290D-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 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 8.77502 DISTAN 0.0002436 :CHARG: CLM CHARGE TOTAL 3.20594 DISTAN 0.0002387 :REDuction and DMIX in Broyd: 1.0992 0.2000 :INFO : Dynamic rescale 0.323D+01 :INFO : Number of Memory Steps 8 Skipping 128 :INFO : Reduction 1.0037 Expected 0.4693 Next 0.4256 All 1.0004 :INFO : Bounds 0.422D-01 0.200D+00 0.235D+00 0.422D-01 :DIRM : MEMORY 8/8 RESCALE 3.229 RED 1.004 PRED 0.469 NEXT 0.426 :INFO : DMIXM and Projections 0.422D-01 0.426D+00 :DIRP : |BROYD|= 0.721D-03 |PRATT|= 0.191D-03 ANGLE= 29.2 DEGREES :DIRB : |BROYD|= 0.117D-02 |PRATT|= 0.627D-03 ANGLE= 70.3 DEGREES MSEC1 MIXING SCHEME WITH 0.042 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 6.6173489 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0449478 :CTO002: TOTAL CHARGE IN SPHERE 2 = 31.6463778 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 120.00000 120.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14812.659448 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 369.206 0.000 0.000 369.206 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 369.206 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 369.206000000 partial forces ------- FeSe.scf0 -------- --------- :ITE653:653. ITERATION --------- :NATO : 2 INDEPENDEND AND 4 TOTAL ATOMS IN UNITCELL SUBSTANCE: FeSe LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.12881 7.12881 10.43450 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 530.28024 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 80 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.31312E+00 :EFG001: EFG = 0.40885 *10**21 V / m**2 V20 TOT/SRF= 0.35408 -0.05176 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.20443 0.00000 0.00000 -0.20443 0.00000 0.00000 0.00000 -0.20443 0.00000 0.00000 -0.20443 0.00000 0.00000 0.00000 0.40885 0.00000 0.00000 0.40885 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 Se VCOUL-ZERO = 0.13074E+00 :EFG002: EFG = -4.07052 *10**21 V / m**2 V20 TOT/SRF= -3.52517 0.01029 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 2.03526 0.00000 0.00000 2.03526 0.00000 0.00000 0.00000 2.03526 0.00000 0.00000 2.03526 0.00000 0.00000 0.00000 -4.07052 0.00000 0.00000 -4.07052 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 1787.223 0.000 0.000 1787.223 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.5501793E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.5501793E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4440296E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4440296E-03 :DEN : DENSITY INTEGRALS = -6223.968284 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.65960 0.65241 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.42740 -0.65960 -0.76780 v5,v5c,v5x 0.17316 0.65241 -0.47925 :VZERY:v0,v0c,v0x -0.69291 0.00000 -0.69291 v5,v5c,v5x -0.69291 0.00000 -0.69291 :VZERX:v0,v0c,v0x 0.07540 0.75331 -0.67791 v5,v5c,v5x 0.07540 0.75331 -0.67791 ------- FeSe.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5675 E(BOTTOM)= -3.605 E(TOP)= -3.530 LOCAL ORBITAL :E2_0001: E( 2)= 0.2350 E(BOTTOM)= -0.010 E(TOP)= 0.480 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Se :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= 0.3000 APW+lo :E2_0002: E( 2)= -3.1250 E(BOTTOM)= -3.160 E(TOP)= -3.090 LOCAL ORBITAL :E0_0002: E( 0)= -1.0100 E(BOTTOM)= -1.550 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 551LOs: 54 RKM= 7.99 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5714765 -3.5714765 -3.5630066 -3.5630066 -3.5592232 :EIG00006: -3.5573427 -3.1217360 -3.1216764 -3.1212218 -3.1212007 :EIG00011: -3.1208259 -3.1208259 -3.1207781 -3.1207781 -3.1201202 :EIG00016: -3.1200769 -0.6606534 -0.5692326 -0.0391947 0.0779877 :EIG00021: 0.0947756 0.0947756 0.1503382 0.1593143 0.1593143 :EIG00026: 0.2837715 0.2866577 0.3283448 0.3442653 0.3442653 :EIG00031: 0.3774109 0.4275643 0.5278032 0.5278032 0.5881666 :EIG00036: 0.7358476 0.7980011 0.8920448 0.8920448 0.9149967 :EIG00041: 1.2867437 1.3448549 1.3578056 1.3699772 1.3754559 :EIG00046: 1.3789101 1.3789101 1.4300418 1.4677927 1.4677927 :EIG00051: 1.5871039 1.5871039 1.6774285 1.7094326 1.8902829 :EIG00056: 1.9660946 ******************************************************** :KPT : NUMBER OF K-POINTS: 819 ------- FeSe.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00022: 22 0.082079 0.146844 2.00000000 :BAN00023: 23 0.100381 0.157658 2.00000000 :BAN00024: 24 0.121197 0.179296 2.00000000 :BAN00025: 25 0.156336 0.239867 2.00000000 :BAN00026: 26 0.201311 0.287566 2.00000000 :BAN00027: 27 0.222280 0.300066 2.00000000 :BAN00028: 28 0.224513 0.328345 2.00000000 :BAN00029: 29 0.268153 0.358207 1.92514385 :BAN00030: 30 0.268177 0.358207 1.86104989 :BAN00031: 31 0.305645 0.453856 0.11783560 :BAN00032: 32 0.305910 0.455092 0.09598113 :BAN00033: 33 0.392270 0.527803 0.00000000 :BAN00034: 34 0.392270 0.527803 0.00000000 :BAN00035: 35 0.588167 0.851671 0.00000000 :BAN00036: 36 0.695022 0.862269 0.00000000 :BAN00037: 37 0.771275 0.970622 0.00000000 Energy to separate low and high energystates: -0.08919 :NLDA : NUMBER OF ELECTRONS = 60.000 :FLDA : F E R M I - ENERGY = 0.82881 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 60.000 :FER : F E R M I - ENERGY = 0.42220 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.045706 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3852 6.4397 6.1765 0.0345 2.1286 4.3111 0.0000 1.3594 1.2243 1.2423 2.3506 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0625 -0.6212 6.0476 -3.5345 0.0564 -0.6157 0.0065 -0.7518 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3227 0.0522 0.3921 0.1025 6.1201 0.2524 0.0281 0.1456 :VZZ001: EFG INSIDE SPHERE 1 = 0.614494 UP TO R = 2.38000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.646668 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.4031 2.187210.0433 0.0107 0.7443 1.4429 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: 1.2990 -0.5904 0.0147 -0.6849 9.9819 -3.1209 0.0002 -2.7261 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.1041 0.0795 2.1724 0.0999 0.0615 0.2124 0.0105 0.2510 :VZZ002: EFG INSIDE SPHERE 2 = -4.140534 UP TO R = 2.11000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 60.000000 :SUM : SUM OF EIGENVALUES = -103.134749686 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 76.9878506665 = 26.1542013142 sum_i Sigma_oo(i)*n(i)/2= 81.7925312705 *n/2= 81.7943427003 :EORB -0.706541359086 ------- FeSe.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.460937907 Ry :2S 001: 2S -59.385801285 Ry :2PP001: 2P* -51.087889961 Ry :2P 001: 2P -50.170478638 Ry :3S 001: 3S -6.057610090 Ry 2.ATOM Se 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 1418.097 0.000 0.000 -1418.097 :1S 002: 1S -918.024833063 Ry :2S 002: 2S -117.290685030 Ry :2PP002: 2P* -105.138239356 Ry :2P 002: 2P -102.068863458 Ry :3S 002: 3S -14.904191039 Ry :3PP002: 3P* -10.748895441 Ry :3P 002: 3P -10.317350224 Ry ------- FeSe.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.824417 0.000000 14883.055454 14888.879872 :RTO002: 2 54.269065 0.000000 39112.287571 39166.556636 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 6.6152111 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0447728 :NTO002: TOTAL CHARGE IN SPHERE 2 = 31.6462700 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 120.00000 119.99730 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 6.6173489 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0449478 :OTO002: TOTAL CHARGE IN SPHERE 2 = 31.6463778 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 120.00000 120.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0005337 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0002405 :DIS : CHARGE DISTANCE ( 0.0005337 for atom 1 spin 1) 0.0003871 :BIG check (qbig,qrms,qtot) 0.178D-03 0.293D-03 0.387D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 8.77511 DISTAN 0.0002136 :CHARG: CLM CHARGE TOTAL 3.20594 DISTAN 0.0002362 :REDuction and DMIX in Broyd: 1.0992 0.2000 :INFO : Dynamic rescale 0.320D+01 :INFO : Number of Memory Steps 8 Skipping 129 :INFO : Reduction 0.9348 Expected 0.4256 Next 0.2290 All 0.9796 :INFO : Bounds 0.431D-01 0.200D+00 0.437D+00 0.431D-01 :DIRM : MEMORY 8/8 RESCALE 3.199 RED 0.935 PRED 0.426 NEXT 0.229 :INFO : DMIXM and Projections 0.431D-01 0.229D+00 :DIRP : |BROYD|= 0.186D-02 |PRATT|= 0.169D-03 ANGLE= 28.9 DEGREES :DIRB : |BROYD|= 0.323D-02 |PRATT|= 0.626D-03 ANGLE= 48.5 DEGREES MSEC1 MIXING SCHEME WITH 0.043 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 6.6178222 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0447746 :CTO002: TOTAL CHARGE IN SPHERE 2 = 31.6463143 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 120.00000 120.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14812.659446 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 369.126 0.000 0.000 369.126 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 0.000 369.126 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 369.126000000 partial forces ------- FeSe.scf0 -------- --------- :ITE654:654. ITERATION --------- :NATO : 2 INDEPENDEND AND 4 TOTAL ATOMS IN UNITCELL SUBSTANCE: FeSe LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.12881 7.12881 10.43450 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 530.28024 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 80 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.31314E+00 :EFG001: EFG = 0.40354 *10**21 V / m**2 V20 TOT/SRF= 0.34947 -0.05176 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.20177 0.00000 0.00000 -0.20177 0.00000 0.00000 0.00000 -0.20177 0.00000 0.00000 -0.20177 0.00000 0.00000 0.00000 0.40354 0.00000 0.00000 0.40354 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 Se VCOUL-ZERO = 0.13075E+00 :EFG002: EFG = -4.11784 *10**21 V / m**2 V20 TOT/SRF= -3.56616 0.01030 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 2.05892 0.00000 0.00000 2.05892 0.00000 0.00000 0.00000 2.05892 0.00000 0.00000 2.05892 0.00000 0.00000 0.00000 -4.11784 0.00000 0.00000 -4.11784 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 1787.245 0.000 0.000 1787.245 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.5515138E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.5515138E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4437923E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4437923E-03 :DEN : DENSITY INTEGRALS = -6223.967510 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.65975 0.65249 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.42753 -0.65975 -0.76778 v5,v5c,v5x 0.17323 0.65249 -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 0.07547 0.75338 -0.67792 v5,v5c,v5x 0.07547 0.75338 -0.67792 ------- FeSe.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5675 E(BOTTOM)= -3.605 E(TOP)= -3.530 LOCAL ORBITAL :E2_0001: E( 2)= 0.2350 E(BOTTOM)= -0.010 E(TOP)= 0.480 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Se :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= 0.3000 APW+lo :E2_0002: E( 2)= -3.1250 E(BOTTOM)= -3.160 E(TOP)= -3.090 LOCAL ORBITAL :E0_0002: E( 0)= -1.0100 E(BOTTOM)= -1.550 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 551LOs: 54 RKM= 7.99 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5714606 -3.5714606 -3.5629906 -3.5629906 -3.5592377 :EIG00006: -3.5573572 -3.1217880 -3.1217285 -3.1212744 -3.1212534 :EIG00011: -3.1208714 -3.1208714 -3.1208236 -3.1208236 -3.1201636 :EIG00016: -3.1201203 -0.6606529 -0.5692372 -0.0391805 0.0780002 :EIG00021: 0.0947785 0.0947785 0.1503527 0.1593190 0.1593190 :EIG00026: 0.2837685 0.2866589 0.3283587 0.3442715 0.3442715 :EIG00031: 0.3774321 0.4275828 0.5278070 0.5278070 0.5881728 :EIG00036: 0.7358511 0.7980257 0.8920674 0.8920674 0.9150255 :EIG00041: 1.2867728 1.3448943 1.3578226 1.3700127 1.3754903 :EIG00046: 1.3789383 1.3789383 1.4300670 1.4678232 1.4678232 :EIG00051: 1.5871285 1.5871285 1.6774000 1.7094460 1.8902596 :EIG00056: 1.9661325 ******************************************************** :KPT : NUMBER OF K-POINTS: 819 ------- FeSe.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00022: 22 0.082084 0.146853 2.00000000 :BAN00023: 23 0.100394 0.157672 2.00000000 :BAN00024: 24 0.121201 0.179297 2.00000000 :BAN00025: 25 0.156350 0.239879 2.00000000 :BAN00026: 26 0.201315 0.287563 2.00000000 :BAN00027: 27 0.222292 0.300072 2.00000000 :BAN00028: 28 0.224518 0.328359 2.00000000 :BAN00029: 29 0.268156 0.358213 1.92515525 :BAN00030: 30 0.268175 0.358213 1.86105291 :BAN00031: 31 0.305645 0.453866 0.11782520 :BAN00032: 32 0.305909 0.455102 0.09596664 :BAN00033: 33 0.392277 0.527807 0.00000000 :BAN00034: 34 0.392277 0.527807 0.00000000 :BAN00035: 35 0.588173 0.851684 0.00000000 :BAN00036: 36 0.695032 0.862296 0.00000000 :BAN00037: 37 0.771308 0.970640 0.00000000 Energy to separate low and high energystates: -0.08918 :NLDA : NUMBER OF ELECTRONS = 60.000 :FLDA : F E R M I - ENERGY = 0.82882 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 60.000 :FER : F E R M I - ENERGY = 0.42221 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.045747 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3851 6.4397 6.1766 0.0345 2.1286 4.3111 0.0000 1.3594 1.2242 1.2422 2.3507 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0625 -0.6212 6.0476 -3.5345 0.0564 -0.6157 0.0065 -0.7518 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3227 0.0522 0.3921 0.1025 6.1202 0.2524 0.0281 0.1456 :VZZ001: EFG INSIDE SPHERE 1 = 0.605637 UP TO R = 2.38000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.646722 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.4031 2.187210.0433 0.0107 0.7443 1.4429 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: 1.2990 -0.5904 0.0147 -0.6848 9.9819 -3.1210 0.0002 -2.7264 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.1041 0.0795 2.1725 0.0999 0.0615 0.2124 0.0105 0.2510 :VZZ002: EFG INSIDE SPHERE 2 = -4.139631 UP TO R = 2.11000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 60.000000 :SUM : SUM OF EIGENVALUES = -103.135454975 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 76.9878506665 = 26.1542013142 sum_i Sigma_oo(i)*n(i)/2= 81.7925312705 *n/2= 81.7943427003 :EORB -0.706541359086 ------- FeSe.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.460749836 Ry :2S 001: 2S -59.385701123 Ry :2PP001: 2P* -51.087777262 Ry :2P 001: 2P -50.170367050 Ry :3S 001: 3S -6.057603420 Ry 2.ATOM Se 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 1417.641 0.000 0.000 -1417.641 :1S 002: 1S -918.024931401 Ry :2S 002: 2S -117.290773053 Ry :2PP002: 2P* -105.138329770 Ry :2P 002: 2P -102.068953565 Ry :3S 002: 3S -14.904240773 Ry :3PP002: 3P* -10.748944936 Ry :3P 002: 3P -10.317398906 Ry ------- FeSe.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.824357 0.000000 14883.055451 14888.879808 :RTO002: 2 54.270247 0.000000 39112.289057 39166.559305 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 6.6150208 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0448138 :NTO002: TOTAL CHARGE IN SPHERE 2 = 31.6463241 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 120.00000 119.99730 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 6.6178222 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0447746 :OTO002: TOTAL CHARGE IN SPHERE 2 = 31.6463143 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 120.00000 120.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0003822 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0001416 :DIS : CHARGE DISTANCE ( 0.0003822 for atom 1 spin 1) 0.0002619 :BIG check (qbig,qrms,qtot) 0.127D-03 0.204D-03 0.262D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 8.77556 DISTAN 0.0001387 :CHARG: CLM CHARGE TOTAL 3.20594 DISTAN 0.0002033 :REDuction and DMIX in Broyd: 1.0995 0.2000 :INFO : Dynamic rescale 0.322D+01 :INFO : Number of Memory Steps 8 Skipping 130 :INFO : Reduction 0.7624 Expected 0.2290 Next 0.6638 All 0.8471 :INFO : Bounds 0.508D-01 0.200D+00 0.151D+00 0.508D-01 :DIRM : MEMORY 8/8 RESCALE 3.221 RED 0.762 PRED 0.229 NEXT 0.664 :INFO : DMIXM and Projections 0.508D-01 0.664D+00 :DIRP : |BROYD|= 0.162D-02 |PRATT|= 0.131D-03 ANGLE= 36.2 DEGREES :DIRB : |BROYD|= 0.714D-02 |PRATT|= 0.626D-03 ANGLE= 35.4 DEGREES MSEC1 MIXING SCHEME WITH 0.051 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 6.6187808 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0444477 :CTO002: TOTAL CHARGE IN SPHERE 2 = 31.6461619 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 120.00000 120.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14812.659469 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 369.604 0.000 0.000 369.604 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 369.604 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 369.604000000 partial forces ------- FeSe.scf0 -------- --------- :ITE655:655. ITERATION --------- :NATO : 2 INDEPENDEND AND 4 TOTAL ATOMS IN UNITCELL SUBSTANCE: FeSe LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.12881 7.12881 10.43450 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 530.28024 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 80 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.31317E+00 :EFG001: EFG = 0.43005 *10**21 V / m**2 V20 TOT/SRF= 0.37243 -0.05156 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.21502 0.00000 0.00000 -0.21502 0.00000 0.00000 0.00000 -0.21502 0.00000 0.00000 -0.21502 0.00000 0.00000 0.00000 0.43005 0.00000 0.00000 0.43005 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 Se VCOUL-ZERO = 0.13076E+00 :EFG002: EFG = -4.14133 *10**21 V / m**2 V20 TOT/SRF= -3.58650 0.01025 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 2.07066 0.00000 0.00000 2.07066 0.00000 0.00000 0.00000 2.07066 0.00000 0.00000 2.07066 0.00000 0.00000 0.00000 -4.14133 0.00000 0.00000 -4.14133 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 1790.461 0.000 0.000 1790.461 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.5518284E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.5518284E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4437516E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4437516E-03 :DEN : DENSITY INTEGRALS = -6223.972669 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.65993 0.65263 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.42774 -0.65993 -0.76781 v5,v5c,v5x 0.17334 0.65263 -0.47929 :VZERY:v0,v0c,v0x -0.69296 0.00000 -0.69296 v5,v5c,v5x -0.69296 0.00000 -0.69296 :VZERX:v0,v0c,v0x 0.07555 0.75351 -0.67796 v5,v5c,v5x 0.07555 0.75351 -0.67796 ------- FeSe.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5675 E(BOTTOM)= -3.605 E(TOP)= -3.530 LOCAL ORBITAL :E2_0001: E( 2)= 0.2350 E(BOTTOM)= -0.010 E(TOP)= 0.480 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Se :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= 0.3000 APW+lo :E2_0002: E( 2)= -3.1250 E(BOTTOM)= -3.160 E(TOP)= -3.090 LOCAL ORBITAL :E0_0002: E( 0)= -1.0100 E(BOTTOM)= -1.550 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 551LOs: 54 RKM= 7.99 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5713762 -3.5713762 -3.5629055 -3.5629055 -3.5593133 :EIG00006: -3.5574329 -3.1218474 -3.1217879 -3.1213333 -3.1213122 :EIG00011: -3.1209241 -3.1209241 -3.1208764 -3.1208764 -3.1202143 :EIG00016: -3.1201710 -0.6606575 -0.5692496 -0.0391530 0.0780530 :EIG00021: 0.0947670 0.0947670 0.1504261 0.1593172 0.1593172 :EIG00026: 0.2837186 0.2866271 0.3284421 0.3442709 0.3442709 :EIG00031: 0.3775302 0.4276291 0.5278091 0.5278091 0.5881904 :EIG00036: 0.7358919 0.7980309 0.8921128 0.8921128 0.9150182 :EIG00041: 1.2868148 1.3449423 1.3578474 1.3700612 1.3755530 :EIG00046: 1.3789727 1.3789727 1.4300859 1.4678647 1.4678647 :EIG00051: 1.5871752 1.5871752 1.6774392 1.7094582 1.8902840 :EIG00056: 1.9662032 ******************************************************** :KPT : NUMBER OF K-POINTS: 819 ------- FeSe.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00022: 22 0.082076 0.146866 2.00000000 :BAN00023: 23 0.100438 0.157742 2.00000000 :BAN00024: 24 0.121207 0.179289 2.00000000 :BAN00025: 25 0.156421 0.239928 2.00000000 :BAN00026: 26 0.201319 0.287511 2.00000000 :BAN00027: 27 0.222336 0.300052 2.00000000 :BAN00028: 28 0.224520 0.328442 2.00000000 :BAN00029: 29 0.268161 0.358211 1.92524518 :BAN00030: 30 0.268161 0.358211 1.86105464 :BAN00031: 31 0.305633 0.453886 0.11780872 :BAN00032: 32 0.305898 0.455122 0.09591023 :BAN00033: 33 0.392302 0.527809 0.00000000 :BAN00034: 34 0.392302 0.527809 0.00000000 :BAN00035: 35 0.588190 0.851687 0.00000000 :BAN00036: 36 0.695068 0.862341 0.00000000 :BAN00037: 37 0.771363 0.970671 0.00000000 Energy to separate low and high energystates: -0.08915 :NLDA : NUMBER OF ELECTRONS = 60.000 :FLDA : F E R M I - ENERGY = 0.82885 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 60.000 :FER : F E R M I - ENERGY = 0.42224 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.045788 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3852 6.4397 6.1766 0.0345 2.1286 4.3111 0.0000 1.3598 1.2238 1.2419 2.3512 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0625 -0.6213 6.0476 -3.5344 0.0564 -0.6157 0.0065 -0.7518 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3227 0.0522 0.3921 0.1025 6.1202 0.2524 0.0281 0.1456 :VZZ001: EFG INSIDE SPHERE 1 = 0.560211 UP TO R = 2.38000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.646800 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.4031 2.187210.0434 0.0107 0.7443 1.4429 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: 1.2990 -0.5904 0.0147 -0.6848 9.9819 -3.1210 0.0002 -2.7263 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.1041 0.0795 2.1725 0.0999 0.0615 0.2124 0.0105 0.2510 :VZZ002: EFG INSIDE SPHERE 2 = -4.137932 UP TO R = 2.11000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 60.000000 :SUM : SUM OF EIGENVALUES = -103.135853056 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 76.9878506665 = 26.1542013142 sum_i Sigma_oo(i)*n(i)/2= 81.7925312705 *n/2= 81.7943427003 :EORB -0.706541359086 ------- FeSe.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.460194205 Ry :2S 001: 2S -59.385382056 Ry :2PP001: 2P* -51.087425597 Ry :2P 001: 2P -50.170018303 Ry :3S 001: 3S -6.057567627 Ry 2.ATOM Se 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 1419.302 0.000 0.000 -1419.302 :1S 002: 1S -918.025006222 Ry :2S 002: 2S -117.290841060 Ry :2PP002: 2P* -105.138398856 Ry :2P 002: 2P -102.069022525 Ry :3S 002: 3S -14.904297998 Ry :3PP002: 3P* -10.749001873 Ry :3P 002: 3P -10.317455525 Ry ------- FeSe.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.824519 0.000000 14883.051875 14888.876393 :RTO002: 2 54.272114 0.000000 39112.288432 39166.560546 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 6.6147835 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0448544 :NTO002: TOTAL CHARGE IN SPHERE 2 = 31.6464022 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 120.00000 119.99730 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 6.6187808 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0444477 :OTO002: TOTAL CHARGE IN SPHERE 2 = 31.6461619 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 120.00000 120.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0004874 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0002320 :DIS : CHARGE DISTANCE ( 0.0004874 for atom 1 spin 1) 0.0003597 :BIG check (qbig,qrms,qtot) 0.162D-03 0.270D-03 0.360D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 8.77619 DISTAN 0.0000910 :CHARG: CLM CHARGE TOTAL 3.20593 DISTAN 0.0001235 :REDuction and DMIX in Broyd: 1.0993 0.2000 :INFO : Dynamic rescale 0.326D+01 :INFO : Number of Memory Steps 8 Skipping 131 :INFO : Reduction 0.6321 Expected 0.6638 Next 0.8817 All 0.6094 :INFO : Bounds 0.834D-01 0.200D+00 0.113D+00 0.834D-01 :DIRM : MEMORY 8/8 RESCALE 3.260 RED 0.632 PRED 0.664 NEXT 0.882 :INFO : DMIXM and Projections 0.834D-01 0.882D+00 :DIRP : |BROYD|= 0.283D-03 |PRATT|= 0.142D-03 ANGLE= 36.8 DEGREES :DIRB : |BROYD|= 0.151D-02 |PRATT|= 0.627D-03 ANGLE= 18.8 DEGREES MSEC1 MIXING SCHEME WITH 0.083 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 6.6186467 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0444868 :CTO002: TOTAL CHARGE IN SPHERE 2 = 31.6461899 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 120.00000 120.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14812.659496 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 371.159 0.000 0.000 371.159 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 0.000 371.159 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 371.159000000 partial forces ------- FeSe.scf0 -------- --------- :ITE656:656. ITERATION --------- :NATO : 2 INDEPENDEND AND 4 TOTAL ATOMS IN UNITCELL SUBSTANCE: FeSe LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.12881 7.12881 10.43450 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 530.28024 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 80 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.31318E+00 :EFG001: EFG = 0.43856 *10**21 V / m**2 V20 TOT/SRF= 0.37981 -0.05148 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.21928 0.00000 0.00000 -0.21928 0.00000 0.00000 0.00000 -0.21928 0.00000 0.00000 -0.21928 0.00000 0.00000 0.00000 0.43856 0.00000 0.00000 0.43856 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 Se VCOUL-ZERO = 0.13076E+00 :EFG002: EFG = -4.13042 *10**21 V / m**2 V20 TOT/SRF= -3.57705 0.01024 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 2.06521 0.00000 0.00000 2.06521 0.00000 0.00000 0.00000 2.06521 0.00000 0.00000 2.06521 0.00000 0.00000 0.00000 -4.13042 0.00000 0.00000 -4.13042 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 1790.061 0.000 0.000 1790.061 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.5516940E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.5516940E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4437849E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4437849E-03 :DEN : DENSITY INTEGRALS = -6223.973401 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.65987 0.65261 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.42769 -0.65987 -0.76781 v5,v5c,v5x 0.17332 0.65261 -0.47928 :VZERY:v0,v0c,v0x -0.69296 0.00000 -0.69296 v5,v5c,v5x -0.69296 0.00000 -0.69296 :VZERX:v0,v0c,v0x 0.07555 0.75352 -0.67797 v5,v5c,v5x 0.07555 0.75352 -0.67797 ------- FeSe.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5675 E(BOTTOM)= -3.605 E(TOP)= -3.530 LOCAL ORBITAL :E2_0001: E( 2)= 0.2350 E(BOTTOM)= -0.010 E(TOP)= 0.480 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Se :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= 0.3000 APW+lo :E2_0002: E( 2)= -3.1250 E(BOTTOM)= -3.160 E(TOP)= -3.090 LOCAL ORBITAL :E0_0002: E( 0)= -1.0100 E(BOTTOM)= -1.550 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 551LOs: 54 RKM= 7.99 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5713280 -3.5713280 -3.5628572 -3.5628572 -3.5593033 :EIG00006: -3.5574229 -3.1218381 -3.1217785 -3.1213237 -3.1213026 :EIG00011: -3.1209164 -3.1209164 -3.1208686 -3.1208686 -3.1202072 :EIG00016: -3.1201639 -0.6606501 -0.5692420 -0.0391432 0.0780828 :EIG00021: 0.0947829 0.0947829 0.1504731 0.1593279 0.1593279 :EIG00026: 0.2837303 0.2866372 0.3284922 0.3442910 0.3442910 :EIG00031: 0.3775827 0.4276354 0.5278210 0.5278210 0.5881963 :EIG00036: 0.7359109 0.7980325 0.8921241 0.8921241 0.9150121 :EIG00041: 1.2868145 1.3449403 1.3578479 1.3700631 1.3755535 :EIG00046: 1.3789826 1.3789826 1.4300867 1.4678626 1.4678626 :EIG00051: 1.5871770 1.5871770 1.6774460 1.7094614 1.8902916 :EIG00056: 1.9662151 ******************************************************** :KPT : NUMBER OF K-POINTS: 819 ------- FeSe.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00022: 22 0.082090 0.146880 2.00000000 :BAN00023: 23 0.100462 0.157788 2.00000000 :BAN00024: 24 0.121227 0.179303 2.00000000 :BAN00025: 25 0.156467 0.239967 2.00000000 :BAN00026: 26 0.201344 0.287523 2.00000000 :BAN00027: 27 0.222368 0.300060 2.00000000 :BAN00028: 28 0.224541 0.328492 2.00000000 :BAN00029: 29 0.268185 0.358231 1.92527098 :BAN00030: 30 0.268185 0.358231 1.86101194 :BAN00031: 31 0.305658 0.453903 0.11780838 :BAN00032: 32 0.305923 0.455138 0.09590143 :BAN00033: 33 0.392332 0.527821 0.00000000 :BAN00034: 34 0.392332 0.527821 0.00000000 :BAN00035: 35 0.588196 0.851693 0.00000000 :BAN00036: 36 0.695076 0.862346 0.00000000 :BAN00037: 37 0.771371 0.970684 0.00000000 Energy to separate low and high energystates: -0.08914 :NLDA : NUMBER OF ELECTRONS = 60.000 :FLDA : F E R M I - ENERGY = 0.82887 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 60.000 :FER : F E R M I - ENERGY = 0.42224 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.045620 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3852 6.4398 6.1764 0.0345 2.1286 4.3111 0.0000 1.3640 1.2237 1.2394 2.3493 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0625 -0.6212 6.0476 -3.5344 0.0564 -0.6157 0.0065 -0.7518 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3227 0.0522 0.3922 0.1028 6.1200 0.2524 0.0281 0.1457 :VZZ001: EFG INSIDE SPHERE 1 = 0.396755 UP TO R = 2.38000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.646744 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.4031 2.187210.0434 0.0107 0.7442 1.4429 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: 1.2990 -0.5904 0.0147 -0.6848 9.9819 -3.1210 0.0002 -2.7263 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.1041 0.0793 2.1725 0.1000 0.0615 0.2125 0.0105 0.2511 :VZZ002: EFG INSIDE SPHERE 2 = -4.131165 UP TO R = 2.11000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 60.000000 :SUM : SUM OF EIGENVALUES = -103.135411870 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 76.9902503396 = 26.1543353349 sum_i Sigma_oo(i)*n(i)/2= 81.793423914 *n/2= 81.8235288613 :EORB -0.710478900534 ------- FeSe.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.460255572 Ry :2S 001: 2S -59.385389441 Ry :2PP001: 2P* -51.087440107 Ry :2P 001: 2P -50.170032178 Ry :3S 001: 3S -6.057531441 Ry 2.ATOM Se 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 1419.066 0.000 0.000 -1419.066 :1S 002: 1S -918.025021869 Ry :2S 002: 2S -117.290848039 Ry :2PP002: 2P* -105.138407423 Ry :2P 002: 2P -102.069030874 Ry :3S 002: 3S -14.904289359 Ry :3PP002: 3P* -10.748993359 Ry :3P 002: 3P -10.317446810 Ry ------- FeSe.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.824703 0.000000 14883.052869 14888.877572 :RTO002: 2 54.270681 0.000000 39112.288436 39166.559117 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 6.6152311 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0446868 :NTO002: TOTAL CHARGE IN SPHERE 2 = 31.6463460 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 120.00000 119.99730 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 6.6186467 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0444868 :OTO002: TOTAL CHARGE IN SPHERE 2 = 31.6461899 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 120.00000 120.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0004801 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0001479 :DIS : CHARGE DISTANCE ( 0.0004801 for atom 1 spin 1) 0.0003140 :BIG check (qbig,qrms,qtot) 0.160D-03 0.251D-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 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 8.77625 DISTAN 0.0000921 :CHARG: CLM CHARGE TOTAL 3.20592 DISTAN 0.0001725 :REDuction and DMIX in Broyd: 1.0994 0.2000 :INFO : Dynamic rescale 0.334D+01 :INFO : Number of Memory Steps 8 Skipping 132 :INFO : Reduction 1.2202 Expected 0.8817 Next 0.1943 All 1.3794 :INFO : Bounds 0.605D-01 0.200D+00 0.515D+00 0.605D-01 :DIRM : MEMORY 8/8 RESCALE 3.339 RED 1.220 PRED 0.882 NEXT 0.194 :INFO : DMIXM and Projections 0.605D-01 0.194D+00 :DIRP : |BROYD|= 0.914D-03 |PRATT|= 0.107D-03 ANGLE= 51.0 DEGREES :DIRB : |BROYD|= 0.451D-02 |PRATT|= 0.628D-03 ANGLE= 25.3 DEGREES MSEC1 MIXING SCHEME WITH 0.060 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 6.6180935 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0446701 :CTO002: TOTAL CHARGE IN SPHERE 2 = 31.6462831 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 120.00000 120.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14812.664077 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 370.995 0.000 0.000 370.995 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 0.000 370.995 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 370.995000000 partial forces ------- FeSe.scf0 -------- --------- :ITE657:657. ITERATION --------- :NATO : 2 INDEPENDEND AND 4 TOTAL ATOMS IN UNITCELL SUBSTANCE: FeSe LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.12881 7.12881 10.43450 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 530.28024 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 80 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.31316E+00 :EFG001: EFG = 0.41766 *10**21 V / m**2 V20 TOT/SRF= 0.36171 -0.05163 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.20883 0.00000 0.00000 -0.20883 0.00000 0.00000 0.00000 -0.20883 0.00000 0.00000 -0.20883 0.00000 0.00000 0.00000 0.41766 0.00000 0.00000 0.41766 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 Se VCOUL-ZERO = 0.13075E+00 :EFG002: EFG = -4.12367 *10**21 V / m**2 V20 TOT/SRF= -3.57120 0.01029 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 2.06183 0.00000 0.00000 2.06183 0.00000 0.00000 0.00000 2.06183 0.00000 0.00000 2.06183 0.00000 0.00000 0.00000 -4.12367 0.00000 0.00000 -4.12367 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 1787.960 0.000 0.000 1787.960 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.5516066E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.5516066E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4437779E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4437779E-03 :DEN : DENSITY INTEGRALS = -6223.969018 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.65979 0.65253 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.42758 -0.65979 -0.76779 v5,v5c,v5x 0.17326 0.65253 -0.47927 :VZERY:v0,v0c,v0x -0.69294 0.00000 -0.69294 v5,v5c,v5x -0.69294 0.00000 -0.69294 :VZERX:v0,v0c,v0x 0.07550 0.75344 -0.67793 v5,v5c,v5x 0.07550 0.75344 -0.67793 ------- FeSe.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5675 E(BOTTOM)= -3.605 E(TOP)= -3.530 LOCAL ORBITAL :E2_0001: E( 2)= 0.2350 E(BOTTOM)= -0.010 E(TOP)= 0.480 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Se :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= 0.3000 APW+lo :E2_0002: E( 2)= -3.1250 E(BOTTOM)= -3.160 E(TOP)= -3.090 LOCAL ORBITAL :E0_0002: E( 0)= -1.0100 E(BOTTOM)= -1.550 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 551LOs: 54 RKM= 7.99 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5713985 -3.5713985 -3.5629281 -3.5629281 -3.5592595 :EIG00006: -3.5573791 -3.1218142 -3.1217546 -3.1213003 -3.1212793 :EIG00011: -3.1208960 -3.1208960 -3.1208482 -3.1208482 -3.1201879 :EIG00016: -3.1201446 -0.6606490 -0.5692360 -0.0391639 0.0780386 :EIG00021: 0.0947851 0.0947851 0.1504091 0.1593262 0.1593262 :EIG00026: 0.2837577 0.2866539 0.3284212 0.3442845 0.3442845 :EIG00031: 0.3775022 0.4276045 0.5278165 0.5278165 0.5881825 :EIG00036: 0.7358773 0.7980308 0.8920917 0.8920917 0.9150218 :EIG00041: 1.2867898 1.3449133 1.3578332 1.3700351 1.3755151 :EIG00046: 1.3789587 1.3789587 1.4300771 1.4678396 1.4678396 :EIG00051: 1.5871486 1.5871486 1.6774122 1.7094526 1.8902685 :EIG00056: 1.9661683 ******************************************************** :KPT : NUMBER OF K-POINTS: 819 ------- FeSe.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00022: 22 0.082091 0.146868 2.00000000 :BAN00023: 23 0.100426 0.157726 2.00000000 :BAN00024: 24 0.121217 0.179304 2.00000000 :BAN00025: 25 0.156405 0.239922 2.00000000 :BAN00026: 26 0.201332 0.287551 2.00000000 :BAN00027: 27 0.222328 0.300070 2.00000000 :BAN00028: 28 0.224532 0.328421 2.00000000 :BAN00029: 29 0.268180 0.358225 1.92520712 :BAN00030: 30 0.268185 0.358225 1.86103125 :BAN00031: 31 0.305656 0.453885 0.11782025 :BAN00032: 32 0.305921 0.455120 0.09594138 :BAN00033: 33 0.392306 0.527816 0.00000000 :BAN00034: 34 0.392306 0.527816 0.00000000 :BAN00035: 35 0.588183 0.851690 0.00000000 :BAN00036: 36 0.695050 0.862317 0.00000000 :BAN00037: 37 0.771335 0.970660 0.00000000 Energy to separate low and high energystates: -0.08916 :NLDA : NUMBER OF ELECTRONS = 60.000 :FLDA : F E R M I - ENERGY = 0.82885 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 60.000 :FER : F E R M I - ENERGY = 0.42221 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.045658 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3852 6.4398 6.1765 0.0345 2.1286 4.3111 0.0000 1.3638 1.2241 1.2396 2.3489 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0625 -0.6212 6.0476 -3.5344 0.0564 -0.6157 0.0065 -0.7518 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3227 0.0522 0.3922 0.1028 6.1200 0.2524 0.0281 0.1457 :VZZ001: EFG INSIDE SPHERE 1 = 0.429016 UP TO R = 2.38000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.646671 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.4031 2.187110.0434 0.0107 0.7442 1.4429 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: 1.2990 -0.5904 0.0147 -0.6848 9.9819 -3.1210 0.0002 -2.7264 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.1041 0.0793 2.1724 0.1000 0.0615 0.2125 0.0105 0.2511 :VZZ002: EFG INSIDE SPHERE 2 = -4.131921 UP TO R = 2.11000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 60.000000 :SUM : SUM OF EIGENVALUES = -103.135754694 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 76.9902503396 = 26.1543353349 sum_i Sigma_oo(i)*n(i)/2= 81.793423914 *n/2= 81.8235288613 :EORB -0.710478900534 ------- FeSe.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.460569725 Ry :2S 001: 2S -59.385580687 Ry :2PP001: 2P* -51.087648403 Ry :2P 001: 2P -50.170238945 Ry :3S 001: 3S -6.057566971 Ry 2.ATOM Se 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 1417.894 0.000 0.000 -1417.894 :1S 002: 1S -918.025009395 Ry :2S 002: 2S -117.290834890 Ry :2PP002: 2P* -105.138394666 Ry :2P 002: 2P -102.069018049 Ry :3S 002: 3S -14.904266952 Ry :3PP002: 3P* -10.748971070 Ry :3P 002: 3P -10.317424402 Ry ------- FeSe.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.824650 0.000000 14883.054738 14888.879388 :RTO002: 2 54.269674 0.000000 39112.289519 39166.559194 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 6.6153012 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0447246 :NTO002: TOTAL CHARGE IN SPHERE 2 = 31.6462732 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 120.00000 119.99730 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 6.6180935 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0446701 :OTO002: TOTAL CHARGE IN SPHERE 2 = 31.6462831 :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 = 0.0000620 :DIS : CHARGE DISTANCE ( 0.0001392 for atom 1 spin 1) 0.0001006 :BIG check (qbig,qrms,qtot) 0.464D-04 0.762D-04 0.101D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 8.77586 DISTAN 0.0000647 :CHARG: CLM CHARGE TOTAL 3.20593 DISTAN 0.0000878 :REDuction and DMIX in Broyd: 1.0998 0.2000 :INFO : Dynamic rescale 0.343D+01 :INFO : Number of Memory Steps 8 Skipping 133 :INFO : Reduction 0.6135 Expected 0.1943 Next 0.3735 All 0.5158 :INFO : Bounds 0.117D+00 0.200D+00 0.268D+00 0.117D+00 :DIRM : MEMORY 8/8 RESCALE 3.432 RED 0.614 PRED 0.194 NEXT 0.373 :INFO : DMIXM and Projections 0.117D+00 0.373D+00 :DIRP : |BROYD|= 0.131D-03 |PRATT|= 0.150D-03 ANGLE= 28.9 DEGREES :DIRB : |BROYD|= 0.646D-03 |PRATT|= 0.628D-03 ANGLE= 25.4 DEGREES MSEC1 MIXING SCHEME WITH 0.117 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 6.6180477 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0446870 :CTO002: TOTAL CHARGE IN SPHERE 2 = 31.6462892 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 120.00000 120.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14812.664074 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 370.066 0.000 0.000 370.066 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 0.000 370.066 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 370.066000000 partial forces ------- FeSe.scf0 -------- --------- :ITE658:658. ITERATION --------- :NATO : 2 INDEPENDEND AND 4 TOTAL ATOMS IN UNITCELL SUBSTANCE: FeSe LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.12881 7.12881 10.43450 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 530.28024 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 80 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.31315E+00 :EFG001: EFG = 0.41298 *10**21 V / m**2 V20 TOT/SRF= 0.35765 -0.05166 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.20649 0.00000 0.00000 -0.20649 0.00000 0.00000 0.00000 -0.20649 0.00000 0.00000 -0.20649 0.00000 0.00000 0.00000 0.41298 0.00000 0.00000 0.41298 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 Se VCOUL-ZERO = 0.13075E+00 :EFG002: EFG = -4.12319 *10**21 V / m**2 V20 TOT/SRF= -3.57079 0.01030 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 2.06160 0.00000 0.00000 2.06160 0.00000 0.00000 0.00000 2.06160 0.00000 0.00000 2.06160 0.00000 0.00000 0.00000 -4.12319 0.00000 0.00000 -4.12319 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 1787.864 0.000 0.000 1787.864 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.5515010E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.5515010E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4437834E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4437834E-03 :DEN : DENSITY INTEGRALS = -6223.968418 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.65979 0.65253 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.42758 -0.65979 -0.76779 v5,v5c,v5x 0.17326 0.65253 -0.47927 :VZERY:v0,v0c,v0x -0.69294 0.00000 -0.69294 v5,v5c,v5x -0.69294 0.00000 -0.69294 :VZERX:v0,v0c,v0x 0.07550 0.75343 -0.67793 v5,v5c,v5x 0.07550 0.75343 -0.67793 ------- FeSe.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5675 E(BOTTOM)= -3.605 E(TOP)= -3.530 LOCAL ORBITAL :E2_0001: E( 2)= 0.2350 E(BOTTOM)= -0.010 E(TOP)= 0.480 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Se :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= 0.3000 APW+lo :E2_0002: E( 2)= -3.1250 E(BOTTOM)= -3.160 E(TOP)= -3.090 LOCAL ORBITAL :E0_0002: E( 0)= -1.0100 E(BOTTOM)= -1.550 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 551LOs: 54 RKM= 7.99 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5714088 -3.5714088 -3.5629384 -3.5629384 -3.5592494 :EIG00006: -3.5573689 -3.1218176 -3.1217581 -3.1213039 -3.1212828 :EIG00011: -3.1209002 -3.1209002 -3.1208524 -3.1208524 -3.1201922 :EIG00016: -3.1201489 -0.6606507 -0.5692372 -0.0391673 0.0780304 :EIG00021: 0.0947847 0.0947847 0.1503970 0.1593251 0.1593251 :EIG00026: 0.2837630 0.2866580 0.3284094 0.3442843 0.3442843 :EIG00031: 0.3774894 0.4276009 0.5278167 0.5278167 0.5881794 :EIG00036: 0.7358717 0.7980318 0.8920860 0.8920860 0.9150238 :EIG00041: 1.2867880 1.3449115 1.3578314 1.3700328 1.3755117 :EIG00046: 1.3789546 1.3789546 1.4300757 1.4678381 1.4678381 :EIG00051: 1.5871462 1.5871462 1.6774071 1.7094510 1.8902640 :EIG00056: 1.9661626 ******************************************************** :KPT : NUMBER OF K-POINTS: 819 ------- FeSe.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00022: 22 0.082090 0.146865 2.00000000 :BAN00023: 23 0.100420 0.157715 2.00000000 :BAN00024: 24 0.121214 0.179302 2.00000000 :BAN00025: 25 0.156393 0.239914 2.00000000 :BAN00026: 26 0.201330 0.287557 2.00000000 :BAN00027: 27 0.222321 0.300073 2.00000000 :BAN00028: 28 0.224530 0.328409 2.00000000 :BAN00029: 29 0.268177 0.358225 1.92519580 :BAN00030: 30 0.268185 0.358225 1.86103548 :BAN00031: 31 0.305657 0.453882 0.11782073 :BAN00032: 32 0.305922 0.455118 0.09594799 :BAN00033: 33 0.392303 0.527817 0.00000000 :BAN00034: 34 0.392303 0.527817 0.00000000 :BAN00035: 35 0.588179 0.851688 0.00000000 :BAN00036: 36 0.695048 0.862314 0.00000000 :BAN00037: 37 0.771331 0.970656 0.00000000 Energy to separate low and high energystates: -0.08917 :NLDA : NUMBER OF ELECTRONS = 60.000 :FLDA : F E R M I - ENERGY = 0.82885 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 60.000 :FER : F E R M I - ENERGY = 0.42221 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.045665 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3852 6.4398 6.1765 0.0345 2.1286 4.3112 0.0000 1.3638 1.2241 1.2397 2.3489 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0625 -0.6212 6.0476 -3.5344 0.0564 -0.6157 0.0065 -0.7518 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3227 0.0522 0.3922 0.1028 6.1200 0.2524 0.0281 0.1457 :VZZ001: EFG INSIDE SPHERE 1 = 0.434756 UP TO R = 2.38000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.646664 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.4031 2.187110.0434 0.0107 0.7442 1.4429 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: 1.2990 -0.5904 0.0147 -0.6848 9.9819 -3.1210 0.0002 -2.7264 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.1041 0.0793 2.1724 0.1000 0.0615 0.2124 0.0105 0.2511 :VZZ002: EFG INSIDE SPHERE 2 = -4.132107 UP TO R = 2.11000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 60.000000 :SUM : SUM OF EIGENVALUES = -103.135951750 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 76.9902503396 = 26.1543353349 sum_i Sigma_oo(i)*n(i)/2= 81.793423914 *n/2= 81.8235288613 :EORB -0.710478900534 ------- FeSe.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.460570670 Ry :2S 001: 2S -59.385584016 Ry :2PP001: 2P* -51.087651503 Ry :2P 001: 2P -50.170242063 Ry :3S 001: 3S -6.057570500 Ry 2.ATOM Se 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 1417.811 0.000 0.000 -1417.811 :1S 002: 1S -918.025025498 Ry :2S 002: 2S -117.290847301 Ry :2PP002: 2P* -105.138407782 Ry :2P 002: 2P -102.069031067 Ry :3S 002: 3S -14.904271003 Ry :3PP002: 3P* -10.748975130 Ry :3P 002: 3P -10.317428320 Ry ------- FeSe.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.824674 0.000000 14883.054567 14888.879241 :RTO002: 2 54.269662 0.000000 39112.289821 39166.559483 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 6.6152997 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0447321 :NTO002: TOTAL CHARGE IN SPHERE 2 = 31.6462664 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 120.00000 119.99730 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 6.6180477 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0446870 :OTO002: TOTAL CHARGE IN SPHERE 2 = 31.6462892 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 120.00000 120.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0001183 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000579 :DIS : CHARGE DISTANCE ( 0.0001183 for atom 1 spin 1) 0.0000881 :BIG check (qbig,qrms,qtot) 0.394D-04 0.658D-04 0.881D-04 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 8.77583 DISTAN 0.0000586 :CHARG: CLM CHARGE TOTAL 3.20593 DISTAN 0.0000761 :REDuction and DMIX in Broyd: 1.0998 0.2000 :INFO : Dynamic rescale 0.353D+01 :INFO : Number of Memory Steps 8 Skipping 134 :INFO : Reduction 0.8866 Expected 0.3735 Next 0.2649 All 0.8697 :INFO : Bounds 0.135D+00 0.200D+00 0.378D+00 0.135D+00 :DIRM : MEMORY 8/8 RESCALE 3.529 RED 0.887 PRED 0.373 NEXT 0.265 :INFO : DMIXM and Projections 0.135D+00 0.265D+00 :DIRP : |BROYD|= 0.622D-03 |PRATT|= 0.160D-03 ANGLE= 20.2 DEGREES :DIRB : |BROYD|= 0.261D-02 |PRATT|= 0.629D-03 ANGLE= 20.0 DEGREES MSEC1 MIXING SCHEME WITH 0.135 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 6.6179190 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0447516 :CTO002: TOTAL CHARGE IN SPHERE 2 = 31.6462889 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 120.00000 120.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14812.664074 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 370.053 0.000 0.000 370.053 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 0.000 370.053 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 370.053000000 partial forces ------- FeSe.scf0 -------- --------- :ITE659:659. ITERATION --------- :NATO : 2 INDEPENDEND AND 4 TOTAL ATOMS IN UNITCELL SUBSTANCE: FeSe LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.12881 7.12881 10.43450 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 530.28024 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 80 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.31315E+00 :EFG001: EFG = 0.39333 *10**21 V / m**2 V20 TOT/SRF= 0.34063 -0.05174 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.19666 0.00000 0.00000 -0.19666 0.00000 0.00000 0.00000 -0.19666 0.00000 0.00000 -0.19666 0.00000 0.00000 0.00000 0.39333 0.00000 0.00000 0.39333 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 Se VCOUL-ZERO = 0.13074E+00 :EFG002: EFG = -4.12073 *10**21 V / m**2 V20 TOT/SRF= -3.56866 0.01035 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 2.06036 0.00000 0.00000 2.06036 0.00000 0.00000 0.00000 2.06036 0.00000 0.00000 2.06036 0.00000 0.00000 0.00000 -4.12073 0.00000 0.00000 -4.12073 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 1787.705 0.000 0.000 1787.705 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.5510271E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.5510271E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4438130E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4438130E-03 :DEN : DENSITY INTEGRALS = -6223.966381 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.65979 0.65252 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.42758 -0.65979 -0.76779 v5,v5c,v5x 0.17326 0.65252 -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 0.07549 0.75341 -0.67792 v5,v5c,v5x 0.07549 0.75341 -0.67792 ------- FeSe.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5675 E(BOTTOM)= -3.605 E(TOP)= -3.530 LOCAL ORBITAL :E2_0001: E( 2)= 0.2350 E(BOTTOM)= -0.010 E(TOP)= 0.480 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Se :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= 0.3000 APW+lo :E2_0002: E( 2)= -3.1250 E(BOTTOM)= -3.160 E(TOP)= -3.090 LOCAL ORBITAL :E0_0002: E( 0)= -1.0100 E(BOTTOM)= -1.550 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 551LOs: 54 RKM= 7.99 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5714494 -3.5714494 -3.5629791 -3.5629791 -3.5592092 :EIG00006: -3.5573287 -3.1218255 -3.1217659 -3.1213121 -3.1212910 :EIG00011: -3.1209108 -3.1209108 -3.1208630 -3.1208630 -3.1202036 :EIG00016: -3.1201603 -0.6606591 -0.5692450 -0.0391780 0.0780011 :EIG00021: 0.0947844 0.0947844 0.1503530 0.1593205 0.1593205 :EIG00026: 0.2837857 0.2866755 0.3283642 0.3442847 0.3442847 :EIG00031: 0.3774405 0.4275874 0.5278158 0.5278158 0.5881696 :EIG00036: 0.7358506 0.7980392 0.8920682 0.8920682 0.9150341 :EIG00041: 1.2867825 1.3449083 1.3578249 1.3700244 1.3755029 :EIG00046: 1.3789444 1.3789444 1.4300717 1.4678332 1.4678332 :EIG00051: 1.5871382 1.5871382 1.6773917 1.7094477 1.8902483 :EIG00056: 1.9661425 ******************************************************** :KPT : NUMBER OF K-POINTS: 819 ------- FeSe.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00022: 22 0.082090 0.146854 2.00000000 :BAN00023: 23 0.100396 0.157673 2.00000000 :BAN00024: 24 0.121203 0.179298 2.00000000 :BAN00025: 25 0.156351 0.239885 2.00000000 :BAN00026: 26 0.201325 0.287580 2.00000000 :BAN00027: 27 0.222295 0.300087 2.00000000 :BAN00028: 28 0.224528 0.328364 2.00000000 :BAN00029: 29 0.268166 0.358224 1.92515044 :BAN00030: 30 0.268189 0.358224 1.86104934 :BAN00031: 31 0.305660 0.453873 0.11782497 :BAN00032: 32 0.305925 0.455110 0.09597525 :BAN00033: 33 0.392292 0.527816 0.00000000 :BAN00034: 34 0.392292 0.527816 0.00000000 :BAN00035: 35 0.588170 0.851683 0.00000000 :BAN00036: 36 0.695041 0.862304 0.00000000 :BAN00037: 37 0.771319 0.970643 0.00000000 Energy to separate low and high energystates: -0.08918 :NLDA : NUMBER OF ELECTRONS = 60.000 :FLDA : F E R M I - ENERGY = 0.82883 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 60.000 :FER : F E R M I - ENERGY = 0.42219 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.045681 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3852 6.4398 6.1765 0.0345 2.1286 4.3112 0.0000 1.3636 1.2244 1.2398 2.3486 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0625 -0.6213 6.0476 -3.5345 0.0564 -0.6157 0.0065 -0.7518 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3227 0.0522 0.3922 0.1028 6.1201 0.2524 0.0281 0.1457 :VZZ001: EFG INSIDE SPHERE 1 = 0.457570 UP TO R = 2.38000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.646661 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.4031 2.187110.0434 0.0107 0.7442 1.4429 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: 1.2990 -0.5904 0.0147 -0.6848 9.9819 -3.1210 0.0002 -2.7264 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.1041 0.0793 2.1724 0.0999 0.0615 0.2124 0.0105 0.2511 :VZZ002: EFG INSIDE SPHERE 2 = -4.132800 UP TO R = 2.11000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 60.000000 :SUM : SUM OF EIGENVALUES = -103.136580395 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 76.9902503396 = 26.1543353349 sum_i Sigma_oo(i)*n(i)/2= 81.793423914 *n/2= 81.8235288613 :EORB -0.710478900534 ------- FeSe.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.460607032 Ry :2S 001: 2S -59.385618002 Ry :2PP001: 2P* -51.087686259 Ry :2P 001: 2P -50.170276741 Ry :3S 001: 3S -6.057585130 Ry 2.ATOM Se 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 1417.590 0.000 0.000 -1417.590 :1S 002: 1S -918.025057124 Ry :2S 002: 2S -117.290869269 Ry :2PP002: 2P* -105.138431349 Ry :2P 002: 2P -102.069054414 Ry :3S 002: 3S -14.904280668 Ry :3PP002: 3P* -10.748984899 Ry :3P 002: 3P -10.317437937 Ry ------- FeSe.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.824681 0.000000 14883.054523 14888.879203 :RTO002: 2 54.269765 0.000000 39112.290117 39166.559881 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 6.6152749 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0447476 :NTO002: TOTAL CHARGE IN SPHERE 2 = 31.6462633 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 120.00000 119.99730 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 6.6179190 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0447516 :OTO002: TOTAL CHARGE IN SPHERE 2 = 31.6462889 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 120.00000 120.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0000329 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000444 :DIS : CHARGE DISTANCE ( 0.0000444 for atom 2 spin 1) 0.0000386 :BIG check (qbig,qrms,qtot) 0.148D-04 0.276D-04 0.386D-04 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 8.77576 DISTAN 0.0000318 :CHARG: CLM CHARGE TOTAL 3.20594 DISTAN 0.0000287 :REDuction and DMIX in Broyd: 1.0999 0.2000 :INFO : Dynamic rescale 0.351D+01 :INFO : Number of Memory Steps 8 Skipping 135 :INFO : Reduction 0.4674 Expected 0.2649 Next 0.3950 All 0.3893 :INFO : Bounds 0.270D+00 0.200D+00 0.253D+00 0.200D+00 :DIRM : MEMORY 8/8 RESCALE 3.514 RED 0.467 PRED 0.265 NEXT 0.395 :INFO : DMIXM and Projections 0.200D+00 0.395D+00 :DIRP : |BROYD|= 0.439D-03 |PRATT|= 0.129D-03 ANGLE= 18.2 DEGREES :DIRB : |BROYD|= 0.137D-02 |PRATT|= 0.363D-03 ANGLE= 17.6 DEGREES MSEC1 MIXING SCHEME WITH 0.200 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 6.6179133 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0447706 :CTO002: TOTAL CHARGE IN SPHERE 2 = 31.6462728 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 120.00000 120.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14812.664072 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 370.115 0.000 0.000 370.115 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 0.000 370.115 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 370.115000000 partial forces ------- FeSe.scf0 -------- --------- :ITE660:660. ITERATION --------- :NATO : 2 INDEPENDEND AND 4 TOTAL ATOMS IN UNITCELL SUBSTANCE: FeSe LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.12881 7.12881 10.43450 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 530.28024 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 80 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.31315E+00 :EFG001: EFG = 0.38427 *10**21 V / m**2 V20 TOT/SRF= 0.33278 -0.05174 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.19213 0.00000 0.00000 -0.19213 0.00000 0.00000 0.00000 -0.19213 0.00000 0.00000 -0.19213 0.00000 0.00000 0.00000 0.38427 0.00000 0.00000 0.38427 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 Se VCOUL-ZERO = 0.13074E+00 :EFG002: EFG = -4.11328 *10**21 V / m**2 V20 TOT/SRF= -3.56220 0.01037 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 2.05664 0.00000 0.00000 2.05664 0.00000 0.00000 0.00000 2.05664 0.00000 0.00000 2.05664 0.00000 0.00000 0.00000 -4.11328 0.00000 0.00000 -4.11328 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 1788.108 0.000 0.000 1788.108 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.5505735E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.5505735E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4438601E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4438601E-03 :DEN : DENSITY INTEGRALS = -6223.965922 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.65979 0.65252 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.42760 -0.65979 -0.76781 v5,v5c,v5x 0.17326 0.65252 -0.47926 :VZERY:v0,v0c,v0x -0.69294 0.00000 -0.69294 v5,v5c,v5x -0.69294 0.00000 -0.69294 :VZERX:v0,v0c,v0x 0.07548 0.75341 -0.67793 v5,v5c,v5x 0.07548 0.75341 -0.67793 ------- FeSe.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5675 E(BOTTOM)= -3.605 E(TOP)= -3.530 LOCAL ORBITAL :E2_0001: E( 2)= 0.2350 E(BOTTOM)= -0.010 E(TOP)= 0.480 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Se :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= 0.3000 APW+lo :E2_0002: E( 2)= -3.1250 E(BOTTOM)= -3.160 E(TOP)= -3.090 LOCAL ORBITAL :E0_0002: E( 0)= -1.0100 E(BOTTOM)= -1.550 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 551LOs: 54 RKM= 7.99 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5714644 -3.5714644 -3.5629942 -3.5629942 -3.5591910 :EIG00006: -3.5573105 -3.1218237 -3.1217641 -3.1213103 -3.1212892 :EIG00011: -3.1209110 -3.1209110 -3.1208632 -3.1208632 -3.1202043 :EIG00016: -3.1201610 -0.6606625 -0.5692490 -0.0391777 0.0779934 :EIG00021: 0.0947854 0.0947854 0.1503385 0.1593194 0.1593194 :EIG00026: 0.2837961 0.2866846 0.3283484 0.3442866 0.3442866 :EIG00031: 0.3774232 0.4275855 0.5278160 0.5278160 0.5881688 :EIG00036: 0.7358447 0.7980448 0.8920657 0.8920657 0.9150380 :EIG00041: 1.2867832 1.3449109 1.3578245 1.3700221 1.3755053 :EIG00046: 1.3789449 1.3789449 1.4300707 1.4678332 1.4678332 :EIG00051: 1.5871384 1.5871384 1.6773948 1.7094495 1.8902481 :EIG00056: 1.9661372 ******************************************************** :KPT : NUMBER OF K-POINTS: 819 ------- FeSe.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00022: 22 0.082091 0.146850 2.00000000 :BAN00023: 23 0.100389 0.157659 2.00000000 :BAN00024: 24 0.121201 0.179297 2.00000000 :BAN00025: 25 0.156337 0.239876 2.00000000 :BAN00026: 26 0.201326 0.287590 2.00000000 :BAN00027: 27 0.222288 0.300095 2.00000000 :BAN00028: 28 0.224530 0.328348 2.00000000 :BAN00029: 29 0.268165 0.358225 1.92513159 :BAN00030: 30 0.268193 0.358225 1.86105445 :BAN00031: 31 0.305663 0.453871 0.11782767 :BAN00032: 32 0.305928 0.455108 0.09598630 :BAN00033: 33 0.392290 0.527816 0.00000000 :BAN00034: 34 0.392290 0.527816 0.00000000 :BAN00035: 35 0.588169 0.851682 0.00000000 :BAN00036: 36 0.695042 0.862303 0.00000000 :BAN00037: 37 0.771318 0.970641 0.00000000 Energy to separate low and high energystates: -0.08918 :NLDA : NUMBER OF ELECTRONS = 60.000 :FLDA : F E R M I - ENERGY = 0.82883 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 60.000 :FER : F E R M I - ENERGY = 0.42219 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.045683 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3852 6.4398 6.1765 0.0345 2.1286 4.3112 0.0000 1.3636 1.2245 1.2399 2.3486 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0625 -0.6213 6.0476 -3.5345 0.0564 -0.6157 0.0065 -0.7518 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3227 0.0522 0.3922 0.1028 6.1201 0.2524 0.0281 0.1457 :VZZ001: EFG INSIDE SPHERE 1 = 0.466983 UP TO R = 2.38000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.646671 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.4031 2.187110.0434 0.0107 0.7442 1.4429 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: 1.2990 -0.5904 0.0147 -0.6848 9.9819 -3.1210 0.0002 -2.7264 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.1041 0.0793 2.1724 0.0999 0.0615 0.2124 0.0105 0.2511 :VZZ002: EFG INSIDE SPHERE 2 = -4.133076 UP TO R = 2.11000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 60.000000 :SUM : SUM OF EIGENVALUES = -103.136675763 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 76.9902503396 = 26.1543353349 sum_i Sigma_oo(i)*n(i)/2= 81.793423914 *n/2= 81.8235288613 :EORB -0.710478900534 ------- FeSe.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.460629186 Ry :2S 001: 2S -59.385636787 Ry :2PP001: 2P* -51.087705808 Ry :2P 001: 2P -50.170296214 Ry :3S 001: 3S -6.057589652 Ry 2.ATOM Se 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 1417.761 0.000 0.000 -1417.761 :1S 002: 1S -918.025058572 Ry :2S 002: 2S -117.290865882 Ry :2PP002: 2P* -105.138428537 Ry :2P 002: 2P -102.069051526 Ry :3S 002: 3S -14.904279854 Ry :3PP002: 3P* -10.748984209 Ry :3P 002: 3P -10.317437374 Ry ------- FeSe.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.824654 0.000000 14883.054852 14888.879505 :RTO002: 2 54.269916 0.000000 39112.289509 39166.559425 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 6.6152492 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0447501 :NTO002: TOTAL CHARGE IN SPHERE 2 = 31.6462737 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 120.00000 119.99730 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 6.6179133 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0447706 :OTO002: TOTAL CHARGE IN SPHERE 2 = 31.6462728 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 120.00000 120.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0000354 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000173 :DIS : CHARGE DISTANCE ( 0.0000354 for atom 1 spin 1) 0.0000263 :BIG check (qbig,qrms,qtot) 0.118D-04 0.197D-04 0.263D-04 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 8.77584 DISTAN 0.0000148 :CHARG: CLM CHARGE TOTAL 3.20594 DISTAN 0.0000079 :REDuction and DMIX in Broyd: 1.0999 0.2000 :INFO : Dynamic rescale 0.333D+01 :INFO : Number of Memory Steps 8 Skipping 136 :INFO : Reduction 0.3828 Expected 0.3950 Next 0.5021 All 0.3046 :INFO : Bounds 0.400D+00 0.200D+00 0.199D+00 0.199D+00 :DIRM : MEMORY 8/8 RESCALE 3.332 RED 0.383 PRED 0.395 NEXT 0.502 :INFO : DMIXM and Projections 0.199D+00 0.502D+00 :DIRP : |BROYD|= 0.220D-03 |PRATT|= 0.566D-04 ANGLE= 20.7 DEGREES :DIRB : |BROYD|= 0.450D-03 |PRATT|= 0.110D-03 ANGLE= 22.3 DEGREES MSEC1 MIXING SCHEME WITH 0.199 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 6.6179378 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0447621 :CTO002: TOTAL CHARGE IN SPHERE 2 = 31.6462690 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 120.00000 120.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14812.664072 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 370.347 0.000 0.000 370.347 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 370.347 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 370.347000000 partial forces ------- FeSe.scf0 -------- --------- :ITE661:661. ITERATION --------- :NATO : 2 INDEPENDEND AND 4 TOTAL ATOMS IN UNITCELL SUBSTANCE: FeSe LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.12881 7.12881 10.43450 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 530.28024 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 80 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.31316E+00 :EFG001: EFG = 0.38333 *10**21 V / m**2 V20 TOT/SRF= 0.33197 -0.05170 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.19167 0.00000 0.00000 -0.19167 0.00000 0.00000 0.00000 -0.19167 0.00000 0.00000 -0.19167 0.00000 0.00000 0.00000 0.38333 0.00000 0.00000 0.38333 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 Se VCOUL-ZERO = 0.13074E+00 :EFG002: EFG = -4.10534 *10**21 V / m**2 V20 TOT/SRF= -3.55533 0.01037 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 2.05267 0.00000 0.00000 2.05267 0.00000 0.00000 0.00000 2.05267 0.00000 0.00000 2.05267 0.00000 0.00000 0.00000 -4.10534 0.00000 0.00000 -4.10534 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 1788.451 0.000 0.000 1788.451 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.5503220E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.5503220E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4438938E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4438938E-03 :DEN : DENSITY INTEGRALS = -6223.966176 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.65979 0.65253 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.42761 -0.65979 -0.76783 v5,v5c,v5x 0.17327 0.65253 -0.47926 :VZERY:v0,v0c,v0x -0.69294 0.00000 -0.69294 v5,v5c,v5x -0.69294 0.00000 -0.69294 :VZERX:v0,v0c,v0x 0.07549 0.75342 -0.67794 v5,v5c,v5x 0.07549 0.75342 -0.67794 ------- FeSe.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5675 E(BOTTOM)= -3.605 E(TOP)= -3.530 LOCAL ORBITAL :E2_0001: E( 2)= 0.2350 E(BOTTOM)= -0.010 E(TOP)= 0.480 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Se :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= 0.3000 APW+lo :E2_0002: E( 2)= -3.1250 E(BOTTOM)= -3.160 E(TOP)= -3.090 LOCAL ORBITAL :E0_0002: E( 0)= -1.0100 E(BOTTOM)= -1.550 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 551LOs: 54 RKM= 7.99 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5714592 -3.5714592 -3.5629890 -3.5629890 -3.5591847 :EIG00006: -3.5573041 -3.1218199 -3.1217603 -3.1213063 -3.1212852 :EIG00011: -3.1209082 -3.1209082 -3.1208604 -3.1208604 -3.1202018 :EIG00016: -3.1201586 -0.6606598 -0.5692468 -0.0391716 0.0779994 :EIG00021: 0.0947891 0.0947891 0.1503443 0.1593226 0.1593226 :EIG00026: 0.2838004 0.2866893 0.3283539 0.3442911 0.3442911 :EIG00031: 0.3774288 0.4275904 0.5278195 0.5278195 0.5881730 :EIG00036: 0.7358495 0.7980485 0.8920710 0.8920710 0.9150384 :EIG00041: 1.2867872 1.3449149 1.3578282 1.3700240 1.3755110 :EIG00046: 1.3789497 1.3789497 1.4300720 1.4678360 1.4678360 :EIG00051: 1.5871430 1.5871430 1.6774047 1.7094535 1.8902559 :EIG00056: 1.9661412 ******************************************************** :KPT : NUMBER OF K-POINTS: 819 ------- FeSe.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00022: 22 0.082094 0.146853 2.00000000 :BAN00023: 23 0.100395 0.157665 2.00000000 :BAN00024: 24 0.121204 0.179300 2.00000000 :BAN00025: 25 0.156343 0.239882 2.00000000 :BAN00026: 26 0.201331 0.287595 2.00000000 :BAN00027: 27 0.222293 0.300099 2.00000000 :BAN00028: 28 0.224536 0.328354 2.00000000 :BAN00029: 29 0.268171 0.358229 1.92513166 :BAN00030: 30 0.268199 0.358229 1.86105250 :BAN00031: 31 0.305668 0.453875 0.11782887 :BAN00032: 32 0.305933 0.455112 0.09598697 :BAN00033: 33 0.392296 0.527820 0.00000000 :BAN00034: 34 0.392296 0.527820 0.00000000 :BAN00035: 35 0.588173 0.851684 0.00000000 :BAN00036: 36 0.695047 0.862307 0.00000000 :BAN00037: 37 0.771322 0.970646 0.00000000 Energy to separate low and high energystates: -0.08917 :NLDA : NUMBER OF ELECTRONS = 60.000 :FLDA : F E R M I - ENERGY = 0.82884 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 60.000 :FER : F E R M I - ENERGY = 0.42219 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.045672 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3852 6.4398 6.1765 0.0345 2.1286 4.3112 0.0000 1.3636 1.2245 1.2399 2.3485 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0625 -0.6213 6.0476 -3.5345 0.0564 -0.6157 0.0065 -0.7518 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3227 0.0522 0.3922 0.1028 6.1201 0.2524 0.0281 0.1457 :VZZ001: EFG INSIDE SPHERE 1 = 0.467410 UP TO R = 2.38000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.646680 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.4031 2.187110.0434 0.0107 0.7442 1.4429 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: 1.2990 -0.5904 0.0147 -0.6848 9.9819 -3.1210 0.0002 -2.7264 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.1041 0.0793 2.1724 0.1000 0.0615 0.2124 0.0105 0.2511 :VZZ002: EFG INSIDE SPHERE 2 = -4.133123 UP TO R = 2.11000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 60.000000 :SUM : SUM OF EIGENVALUES = -103.136425897 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 76.9902503396 = 26.1543353349 sum_i Sigma_oo(i)*n(i)/2= 81.793423914 *n/2= 81.8235288613 :EORB -0.710478900534 ------- FeSe.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.460635199 Ry :2S 001: 2S -59.385637113 Ry :2PP001: 2P* -51.087706961 Ry :2P 001: 2P -50.170297291 Ry :3S 001: 3S -6.057584092 Ry 2.ATOM Se 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 1417.957 0.000 0.000 -1417.957 :1S 002: 1S -918.025062922 Ry :2S 002: 2S -117.290866207 Ry :2PP002: 2P* -105.138429498 Ry :2P 002: 2P -102.069052402 Ry :3S 002: 3S -14.904276551 Ry :3PP002: 3P* -10.748980973 Ry :3P 002: 3P -10.317434115 Ry ------- FeSe.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.824641 0.000000 14883.055218 14888.879859 :RTO002: 2 54.269941 0.000000 39112.289095 39166.559036 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 6.6152542 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0447388 :NTO002: TOTAL CHARGE IN SPHERE 2 = 31.6462825 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 120.00000 119.99730 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 6.6179378 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0447621 :OTO002: TOTAL CHARGE IN SPHERE 2 = 31.6462690 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 120.00000 120.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0000217 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000143 :DIS : CHARGE DISTANCE ( 0.0000217 for atom 1 spin 1) 0.0000180 :BIG check (qbig,qrms,qtot) 0.722D-05 0.130D-04 0.180D-04 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 8.77598 DISTAN 0.0000062 :CHARG: CLM CHARGE TOTAL 3.20594 DISTAN 0.0000040 :REDuction and DMIX in Broyd: 1.1000 0.2000 :INFO : Dynamic rescale 0.323D+01 :INFO : Number of Memory Steps 8 Skipping 137 :INFO : Reduction 0.4629 Expected 0.5021 Next 0.4870 All 0.4819 :INFO : Bounds 0.398D+00 0.200D+00 0.205D+00 0.200D+00 :DIRM : MEMORY 8/8 RESCALE 3.229 RED 0.463 PRED 0.502 NEXT 0.487 :INFO : DMIXM and Projections 0.200D+00 0.487D+00 :DIRP : |BROYD|= 0.592D-04 |PRATT|= 0.232D-04 ANGLE= 20.8 DEGREES :DIRB : |BROYD|= 0.163D-03 |PRATT|= 0.526D-04 ANGLE= 32.6 DEGREES MSEC1 MIXING SCHEME WITH 0.200 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 6.6179491 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0447517 :CTO002: TOTAL CHARGE IN SPHERE 2 = 31.6462738 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 120.00000 120.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14812.664069 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 370.494 0.000 0.000 370.494 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 370.494 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 370.494000000 partial forces ------- FeSe.scf0 -------- --------- :ITE662:662. ITERATION --------- :NATO : 2 INDEPENDEND AND 4 TOTAL ATOMS IN UNITCELL SUBSTANCE: FeSe LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.12881 7.12881 10.43450 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 530.28024 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 80 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.31316E+00 :EFG001: EFG = 0.38430 *10**21 V / m**2 V20 TOT/SRF= 0.33281 -0.05169 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.19215 0.00000 0.00000 -0.19215 0.00000 0.00000 0.00000 -0.19215 0.00000 0.00000 -0.19215 0.00000 0.00000 0.00000 0.38430 0.00000 0.00000 0.38430 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 Se VCOUL-ZERO = 0.13074E+00 :EFG002: EFG = -4.10346 *10**21 V / m**2 V20 TOT/SRF= -3.55370 0.01036 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 2.05173 0.00000 0.00000 2.05173 0.00000 0.00000 0.00000 2.05173 0.00000 0.00000 2.05173 0.00000 0.00000 0.00000 -4.10346 0.00000 0.00000 -4.10346 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 1788.439 0.000 0.000 1788.439 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.5503269E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.5503269E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4438941E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4438941E-03 :DEN : DENSITY INTEGRALS = -6223.966255 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.65979 0.65253 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.42762 -0.65979 -0.76783 v5,v5c,v5x 0.17327 0.65253 -0.47926 :VZERY:v0,v0c,v0x -0.69294 0.00000 -0.69294 v5,v5c,v5x -0.69294 0.00000 -0.69294 :VZERX:v0,v0c,v0x 0.07549 0.75343 -0.67794 v5,v5c,v5x 0.07549 0.75343 -0.67794 ------- FeSe.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5675 E(BOTTOM)= -3.605 E(TOP)= -3.530 LOCAL ORBITAL :E2_0001: E( 2)= 0.2350 E(BOTTOM)= -0.010 E(TOP)= 0.480 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Se :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= 0.3000 APW+lo :E2_0002: E( 2)= -3.1250 E(BOTTOM)= -3.160 E(TOP)= -3.090 LOCAL ORBITAL :E0_0002: E( 0)= -1.0100 E(BOTTOM)= -1.550 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 551LOs: 54 RKM= 7.99 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5714575 -3.5714575 -3.5629873 -3.5629873 -3.5591875 :EIG00006: -3.5573069 -3.1218172 -3.1217576 -3.1213035 -3.1212824 :EIG00011: -3.1209055 -3.1209055 -3.1208577 -3.1208577 -3.1201992 :EIG00016: -3.1201559 -0.6606569 -0.5692437 -0.0391689 0.0780025 :EIG00021: 0.0947900 0.0947900 0.1503472 0.1593244 0.1593244 :EIG00026: 0.2837989 0.2866885 0.3283564 0.3442911 0.3442911 :EIG00031: 0.3774313 0.4275930 0.5278206 0.5278206 0.5881755 :EIG00036: 0.7358520 0.7980492 0.8920739 0.8920739 0.9150387 :EIG00041: 1.2867889 1.3449162 1.3578306 1.3700255 1.3755131 :EIG00046: 1.3789518 1.3789518 1.4300736 1.4678376 1.4678376 :EIG00051: 1.5871451 1.5871451 1.6774078 1.7094554 1.8902592 :EIG00056: 1.9661434 ******************************************************** :KPT : NUMBER OF K-POINTS: 819 ------- FeSe.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00022: 22 0.082095 0.146855 2.00000000 :BAN00023: 23 0.100397 0.157668 2.00000000 :BAN00024: 24 0.121206 0.179302 2.00000000 :BAN00025: 25 0.156346 0.239884 2.00000000 :BAN00026: 26 0.201332 0.287593 2.00000000 :BAN00027: 27 0.222296 0.300099 2.00000000 :BAN00028: 28 0.224536 0.328356 2.00000000 :BAN00029: 29 0.268171 0.358230 1.92513360 :BAN00030: 30 0.268199 0.358230 1.86105339 :BAN00031: 31 0.305667 0.453877 0.11782837 :BAN00032: 32 0.305932 0.455113 0.09598464 :BAN00033: 33 0.392297 0.527821 0.00000000 :BAN00034: 34 0.392297 0.527821 0.00000000 :BAN00035: 35 0.588176 0.851686 0.00000000 :BAN00036: 36 0.695048 0.862309 0.00000000 :BAN00037: 37 0.771324 0.970649 0.00000000 Energy to separate low and high energystates: -0.08917 :NLDA : NUMBER OF ELECTRONS = 60.000 :FLDA : F E R M I - ENERGY = 0.82884 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 60.000 :FER : F E R M I - ENERGY = 0.42220 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.045682 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3852 6.4398 6.1765 0.0345 2.1286 4.3112 0.0000 1.3636 1.2245 1.2399 2.3486 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0625 -0.6213 6.0476 -3.5345 0.0564 -0.6157 0.0065 -0.7518 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3227 0.0522 0.3922 0.1028 6.1201 0.2524 0.0281 0.1457 :VZZ001: EFG INSIDE SPHERE 1 = 0.466173 UP TO R = 2.38000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.646673 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.4031 2.187110.0434 0.0107 0.7442 1.4429 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: 1.2990 -0.5904 0.0147 -0.6848 9.9819 -3.1210 0.0002 -2.7263 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.1041 0.0793 2.1724 0.1000 0.0615 0.2124 0.0105 0.2511 :VZZ002: EFG INSIDE SPHERE 2 = -4.132988 UP TO R = 2.11000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 60.000000 :SUM : SUM OF EIGENVALUES = -103.136322841 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 76.9902503396 = 26.1543353349 sum_i Sigma_oo(i)*n(i)/2= 81.793423914 *n/2= 81.8235288613 :EORB -0.710478900534 ------- FeSe.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.460640733 Ry :2S 001: 2S -59.385639557 Ry :2PP001: 2P* -51.087709799 Ry :2P 001: 2P -50.170300093 Ry :3S 001: 3S -6.057583887 Ry 2.ATOM Se 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 1417.958 0.000 0.000 -1417.958 :1S 002: 1S -918.025063521 Ry :2S 002: 2S -117.290866379 Ry :2PP002: 2P* -105.138429812 Ry :2P 002: 2P -102.069052698 Ry :3S 002: 3S -14.904273845 Ry :3PP002: 3P* -10.748978266 Ry :3P 002: 3P -10.317431355 Ry ------- FeSe.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.824644 0.000000 14883.055409 14888.880053 :RTO002: 2 54.269890 0.000000 39112.289055 39166.558945 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 6.6152482 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0447489 :NTO002: TOTAL CHARGE IN SPHERE 2 = 31.6462753 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 120.00000 119.99730 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 6.6179491 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0447517 :OTO002: TOTAL CHARGE IN SPHERE 2 = 31.6462738 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 120.00000 120.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0000063 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000028 :DIS : CHARGE DISTANCE ( 0.0000063 for atom 1 spin 1) 0.0000046 :BIG check (qbig,qrms,qtot) 0.211D-05 0.346D-05 0.457D-05 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 8.77604 DISTAN 0.0000026 :CHARG: CLM CHARGE TOTAL 3.20594 DISTAN 0.0000014 :REDuction and DMIX in Broyd: 1.1000 0.2000 :INFO : Dynamic rescale 0.308D+01 :INFO : Number of Memory Steps 8 Skipping 138 :INFO : Reduction 0.3912 Expected 0.4870 Next 0.8501 All 0.3731 :INFO : Bounds 0.400D+00 0.200D+00 0.118D+00 0.118D+00 :DIRM : MEMORY 8/8 RESCALE 3.077 RED 0.391 PRED 0.487 NEXT 0.850 :INFO : DMIXM and Projections 0.118D+00 0.850D+00 :DIRP : |BROYD|= 0.145D-04 |PRATT|= 0.543D-05 ANGLE= 32.2 DEGREES :DIRB : |BROYD|= 0.308D-04 |PRATT|= 0.114D-04 ANGLE= 37.3 DEGREES MSEC1 MIXING SCHEME WITH 0.118 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 6.6179503 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0447502 :CTO002: TOTAL CHARGE IN SPHERE 2 = 31.6462747 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 120.00000 120.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14812.664073 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 370.481 0.000 0.000 370.481 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 370.481 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 370.481000000 partial forces ------- FeSe.scf0 -------- --------- :ITE663:663. ITERATION --------- :NATO : 2 INDEPENDEND AND 4 TOTAL ATOMS IN UNITCELL SUBSTANCE: FeSe LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.12881 7.12881 10.43450 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 530.28024 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 80 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.31316E+00 :EFG001: EFG = 0.38424 *10**21 V / m**2 V20 TOT/SRF= 0.33276 -0.05168 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.19212 0.00000 0.00000 -0.19212 0.00000 0.00000 0.00000 -0.19212 0.00000 0.00000 -0.19212 0.00000 0.00000 0.00000 0.38424 0.00000 0.00000 0.38424 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 Se VCOUL-ZERO = 0.13074E+00 :EFG002: EFG = -4.10291 *10**21 V / m**2 V20 TOT/SRF= -3.55322 0.01036 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 2.05145 0.00000 0.00000 2.05145 0.00000 0.00000 0.00000 2.05145 0.00000 0.00000 2.05145 0.00000 0.00000 0.00000 -4.10291 0.00000 0.00000 -4.10291 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 1788.419 0.000 0.000 1788.419 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.5503233E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.5503233E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4438944E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4438944E-03 :DEN : DENSITY INTEGRALS = -6223.966334 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.65979 0.65253 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.42762 -0.65979 -0.76783 v5,v5c,v5x 0.17327 0.65253 -0.47926 :VZERY:v0,v0c,v0x -0.69294 0.00000 -0.69294 v5,v5c,v5x -0.69294 0.00000 -0.69294 :VZERX:v0,v0c,v0x 0.07549 0.75343 -0.67794 v5,v5c,v5x 0.07549 0.75343 -0.67794 ------- FeSe.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5675 E(BOTTOM)= -3.605 E(TOP)= -3.530 LOCAL ORBITAL :E2_0001: E( 2)= 0.2350 E(BOTTOM)= -0.010 E(TOP)= 0.480 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Se :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= 0.3000 APW+lo :E2_0002: E( 2)= -3.1250 E(BOTTOM)= -3.160 E(TOP)= -3.090 LOCAL ORBITAL :E0_0002: E( 0)= -1.0100 E(BOTTOM)= -1.550 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 551LOs: 54 RKM= 7.99 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5714567 -3.5714567 -3.5629865 -3.5629865 -3.5591866 :EIG00006: -3.5573060 -3.1218166 -3.1217571 -3.1213029 -3.1212818 :EIG00011: -3.1209051 -3.1209051 -3.1208573 -3.1208573 -3.1201988 :EIG00016: -3.1201555 -0.6606563 -0.5692431 -0.0391683 0.0780033 :EIG00021: 0.0947906 0.0947906 0.1503480 0.1593250 0.1593250 :EIG00026: 0.2837995 0.2866890 0.3283573 0.3442918 0.3442918 :EIG00031: 0.3774321 0.4275935 0.5278212 0.5278212 0.5881760 :EIG00036: 0.7358527 0.7980496 0.8920744 0.8920744 0.9150389 :EIG00041: 1.2867893 1.3449164 1.3578311 1.3700258 1.3755135 :EIG00046: 1.3789523 1.3789523 1.4300739 1.4678380 1.4678380 :EIG00051: 1.5871456 1.5871456 1.6774083 1.7094559 1.8902598 :EIG00056: 1.9661438 ******************************************************** :KPT : NUMBER OF K-POINTS: 819 ------- FeSe.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00022: 22 0.082096 0.146855 2.00000000 :BAN00023: 23 0.100398 0.157668 2.00000000 :BAN00024: 24 0.121207 0.179303 2.00000000 :BAN00025: 25 0.156347 0.239884 2.00000000 :BAN00026: 26 0.201333 0.287594 2.00000000 :BAN00027: 27 0.222296 0.300099 2.00000000 :BAN00028: 28 0.224537 0.328357 2.00000000 :BAN00029: 29 0.268172 0.358230 1.92513376 :BAN00030: 30 0.268199 0.358230 1.86105308 :BAN00031: 31 0.305668 0.453877 0.11782846 :BAN00032: 32 0.305933 0.455114 0.09598469 :BAN00033: 33 0.392297 0.527821 0.00000000 :BAN00034: 34 0.392297 0.527821 0.00000000 :BAN00035: 35 0.588176 0.851687 0.00000000 :BAN00036: 36 0.695049 0.862309 0.00000000 :BAN00037: 37 0.771324 0.970649 0.00000000 Energy to separate low and high energystates: -0.08917 :NLDA : NUMBER OF ELECTRONS = 60.000 :FLDA : F E R M I - ENERGY = 0.82884 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 60.000 :FER : F E R M I - ENERGY = 0.42211 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.046643 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3852 6.4396 6.1776 0.0345 2.1285 4.3111 0.0000 1.3609 1.2276 1.2398 2.3492 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0625 -0.6213 6.0476 -3.5345 0.0564 -0.6157 0.0065 -0.7518 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3227 0.0523 0.3920 0.1027 6.1212 0.2524 0.0281 0.1455 :VZZ001: EFG INSIDE SPHERE 1 = 0.638458 UP TO R = 2.38000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.645982 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.4031 2.186410.0434 0.0107 0.7439 1.4425 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: 1.2990 -0.5904 0.0147 -0.6848 9.9819 -3.1210 0.0002 -2.7263 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.1041 0.0794 2.1717 0.0998 0.0615 0.2123 0.0105 0.2511 :VZZ002: EFG INSIDE SPHERE 2 = -4.119712 UP TO R = 2.11000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 60.000000 :SUM : SUM OF EIGENVALUES = -103.137492316 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 76.9900245097 = 26.1533603618 sum_i Sigma_oo(i)*n(i)/2= 81.7874481852 *n/2= 81.7703392761 :EORB -0.702693371418 ------- FeSe.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.460639143 Ry :2S 001: 2S -59.385638132 Ry :2PP001: 2P* -51.087708346 Ry :2P 001: 2P -50.170298642 Ry :3S 001: 3S -6.057583000 Ry 2.ATOM Se 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 1417.945 0.000 0.000 -1417.945 :1S 002: 1S -918.025063391 Ry :2S 002: 2S -117.290866359 Ry :2PP002: 2P* -105.138429793 Ry :2P 002: 2P -102.069052679 Ry :3S 002: 3S -14.904273352 Ry :3PP002: 3P* -10.748977771 Ry :3P 002: 3P -10.317430850 Ry ------- FeSe.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.824731 0.000000 14883.055427 14888.880159 :RTO002: 2 54.268718 0.000000 39112.289036 39166.557754 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 6.6147089 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0457096 :NTO002: TOTAL CHARGE IN SPHERE 2 = 31.6455843 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 120.00000 119.99730 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 6.6179503 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0447502 :OTO002: TOTAL CHARGE IN SPHERE 2 = 31.6462747 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 120.00000 120.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0006939 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0006189 :DIS : CHARGE DISTANCE ( 0.0006939 for atom 1 spin 1) 0.0006564 :BIG check (qbig,qrms,qtot) 0.231D-03 0.465D-03 0.656D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 8.77605 DISTAN 0.0001212 :CHARG: CLM CHARGE TOTAL 3.20594 DISTAN 0.0002271 :REDuction and DMIX in Broyd: 1.0987 0.2000 :INFO : Dynamic rescale 0.310D+01 :INFO : Number of Memory Steps 8 Skipping 139 :INFO : Reduction 116.0718 Expected 0.8501 Next 0.0107 All 140.0506 :INFO : Bounds 0.588D-01 0.200D+00 0.937D+01 0.588D-01 :DIRM : MEMORY 8/8 RESCALE 3.101 RED 116.072 PRED 0.850 NEXT 0.011 :INFO : DMIXM and Projections 0.588D-01 0.107D-01 :DIRP : |BROYD|= 0.433D-04 |PRATT|= 0.127D-03 ANGLE= 65.0 DEGREES :DIRB : |BROYD|= 0.925D-04 |PRATT|= 0.802D-03 ANGLE= 88.7 DEGREES MSEC1 MIXING SCHEME WITH 0.059 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 6.6179429 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0447559 :CTO002: TOTAL CHARGE IN SPHERE 2 = 31.6462726 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 120.00000 120.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14812.657494 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 370.474 0.000 0.000 370.474 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 370.474 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 370.474000000 partial forces ------- FeSe.scf0 -------- --------- :ITE664:664. ITERATION --------- :NATO : 2 INDEPENDEND AND 4 TOTAL ATOMS IN UNITCELL SUBSTANCE: FeSe LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.12881 7.12881 10.43450 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 530.28024 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 80 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.31316E+00 :EFG001: EFG = 0.38411 *10**21 V / m**2 V20 TOT/SRF= 0.33265 -0.05169 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.19205 0.00000 0.00000 -0.19205 0.00000 0.00000 0.00000 -0.19205 0.00000 0.00000 -0.19205 0.00000 0.00000 0.00000 0.38411 0.00000 0.00000 0.38411 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 Se VCOUL-ZERO = 0.13074E+00 :EFG002: EFG = -4.10460 *10**21 V / m**2 V20 TOT/SRF= -3.55469 0.01036 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 2.05230 0.00000 0.00000 2.05230 0.00000 0.00000 0.00000 2.05230 0.00000 0.00000 2.05230 0.00000 0.00000 0.00000 -4.10460 0.00000 0.00000 -4.10460 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 1788.410 0.000 0.000 1788.410 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.5503458E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.5503458E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4438914E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4438914E-03 :DEN : DENSITY INTEGRALS = -6223.966227 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.65979 0.65253 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.42761 -0.65979 -0.76783 v5,v5c,v5x 0.17327 0.65253 -0.47926 :VZERY:v0,v0c,v0x -0.69294 0.00000 -0.69294 v5,v5c,v5x -0.69294 0.00000 -0.69294 :VZERX:v0,v0c,v0x 0.07549 0.75343 -0.67794 v5,v5c,v5x 0.07549 0.75343 -0.67794 ------- FeSe.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5675 E(BOTTOM)= -3.605 E(TOP)= -3.530 LOCAL ORBITAL :E2_0001: E( 2)= 0.2350 E(BOTTOM)= -0.010 E(TOP)= 0.480 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Se :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= 0.3000 APW+lo :E2_0002: E( 2)= -3.1250 E(BOTTOM)= -3.160 E(TOP)= -3.090 LOCAL ORBITAL :E0_0002: E( 0)= -1.0100 E(BOTTOM)= -1.550 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 551LOs: 54 RKM= 7.99 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5714583 -3.5714583 -3.5629881 -3.5629881 -3.5591871 :EIG00006: -3.5573065 -3.1218181 -3.1217586 -3.1213045 -3.1212834 :EIG00011: -3.1209064 -3.1209064 -3.1208586 -3.1208586 -3.1202001 :EIG00016: -3.1201568 -0.6606580 -0.5692448 -0.0391702 0.0780012 :EIG00021: 0.0947895 0.0947895 0.1503460 0.1593236 0.1593236 :EIG00026: 0.2837990 0.2866883 0.3283554 0.3442908 0.3442908 :EIG00031: 0.3774302 0.4275918 0.5278200 0.5278200 0.5881744 :EIG00036: 0.7358509 0.7980487 0.8920726 0.8920726 0.9150385 :EIG00041: 1.2867880 1.3449154 1.3578295 1.3700248 1.3755120 :EIG00046: 1.3789508 1.3789508 1.4300730 1.4678369 1.4678369 :EIG00051: 1.5871441 1.5871441 1.6774061 1.7094545 1.8902576 :EIG00056: 1.9661424 ******************************************************** :KPT : NUMBER OF K-POINTS: 819 ------- FeSe.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00022: 22 0.082095 0.146854 2.00000000 :BAN00023: 23 0.100396 0.157666 2.00000000 :BAN00024: 24 0.121205 0.179301 2.00000000 :BAN00025: 25 0.156345 0.239883 2.00000000 :BAN00026: 26 0.201332 0.287593 2.00000000 :BAN00027: 27 0.222295 0.300099 2.00000000 :BAN00028: 28 0.224536 0.328355 2.00000000 :BAN00029: 29 0.268171 0.358229 1.92513311 :BAN00030: 30 0.268198 0.358229 1.86105313 :BAN00031: 31 0.305667 0.453876 0.11782846 :BAN00032: 32 0.305932 0.455112 0.09598529 :BAN00033: 33 0.392296 0.527820 0.00000000 :BAN00034: 34 0.392296 0.527820 0.00000000 :BAN00035: 35 0.588174 0.851686 0.00000000 :BAN00036: 36 0.695048 0.862308 0.00000000 :BAN00037: 37 0.771323 0.970647 0.00000000 Energy to separate low and high energystates: -0.08917 :NLDA : NUMBER OF ELECTRONS = 60.000 :FLDA : F E R M I - ENERGY = 0.82884 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 60.000 :FER : F E R M I - ENERGY = 0.42210 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.046641 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3852 6.4396 6.1776 0.0345 2.1285 4.3111 0.0000 1.3609 1.2276 1.2398 2.3492 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0625 -0.6213 6.0476 -3.5345 0.0564 -0.6157 0.0065 -0.7518 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3227 0.0523 0.3920 0.1027 6.1212 0.2523 0.0281 0.1455 :VZZ001: EFG INSIDE SPHERE 1 = 0.638769 UP TO R = 2.38000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.645983 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.4031 2.186410.0434 0.0107 0.7439 1.4425 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: 1.2990 -0.5904 0.0147 -0.6848 9.9819 -3.1210 0.0002 -2.7263 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.1041 0.0794 2.1717 0.0998 0.0615 0.2123 0.0105 0.2511 :VZZ002: EFG INSIDE SPHERE 2 = -4.119721 UP TO R = 2.11000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 60.000000 :SUM : SUM OF EIGENVALUES = -103.137575729 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 76.9900245097 = 26.1533603618 sum_i Sigma_oo(i)*n(i)/2= 81.7874481852 *n/2= 81.7703392761 :EORB -0.702693371418 ------- FeSe.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.460638837 Ry :2S 001: 2S -59.385638884 Ry :2PP001: 2P* -51.087708964 Ry :2P 001: 2P -50.170299272 Ry :3S 001: 3S -6.057584298 Ry 2.ATOM Se 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 1417.939 0.000 0.000 -1417.939 :1S 002: 1S -918.025062339 Ry :2S 002: 2S -117.290865806 Ry :2PP002: 2P* -105.138429116 Ry :2P 002: 2P -102.069052018 Ry :3S 002: 3S -14.904274756 Ry :3PP002: 3P* -10.748979172 Ry :3P 002: 3P -10.317432285 Ry ------- FeSe.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.824730 0.000000 14883.055323 14888.880053 :RTO002: 2 54.268738 0.000000 39112.289090 39166.557828 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 6.6147084 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0457083 :NTO002: TOTAL CHARGE IN SPHERE 2 = 31.6455859 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 120.00000 119.99730 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 6.6179429 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0447559 :OTO002: TOTAL CHARGE IN SPHERE 2 = 31.6462726 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 120.00000 120.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0006909 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0006157 :DIS : CHARGE DISTANCE ( 0.0006909 for atom 1 spin 1) 0.0006533 :BIG check (qbig,qrms,qtot) 0.230D-03 0.463D-03 0.653D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 8.77601 DISTAN 0.0001201 :CHARG: CLM CHARGE TOTAL 3.20594 DISTAN 0.0002272 :REDuction and DMIX in Broyd: 1.0987 0.2000 :INFO : Dynamic rescale 0.314D+01 :INFO : Number of Memory Steps 8 Skipping 140 :INFO : Reduction 0.9957 Expected 0.0107 Next 0.0050 All 1.0001 :INFO : Bounds 0.588D-01 0.200D+00 0.199D+02 0.588D-01 :DIRM : MEMORY 8/8 RESCALE 3.136 RED 0.996 PRED 0.011 NEXT 0.005 :INFO : DMIXM and Projections 0.588D-01 0.502D-02 :DIRP : |BROYD|= 0.452D-04 |PRATT|= 0.128D-03 ANGLE= 112.5 DEGREES :DIRB : |BROYD|= 0.103D-03 |PRATT|= 0.802D-03 ANGLE= 95.2 DEGREES MSEC1 MIXING SCHEME WITH 0.059 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 6.6179478 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0447491 :CTO002: TOTAL CHARGE IN SPHERE 2 = 31.6462770 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 120.00000 120.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14812.657493 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 370.471 0.000 0.000 370.471 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 370.471 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 370.471000000 partial forces ------- FeSe.scf0 -------- --------- :ITE665:665. ITERATION --------- :NATO : 2 INDEPENDEND AND 4 TOTAL ATOMS IN UNITCELL SUBSTANCE: FeSe LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.12881 7.12881 10.43450 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 530.28024 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 80 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.31316E+00 :EFG001: EFG = 0.38411 *10**21 V / m**2 V20 TOT/SRF= 0.33265 -0.05169 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.19206 0.00000 0.00000 -0.19206 0.00000 0.00000 0.00000 -0.19206 0.00000 0.00000 -0.19206 0.00000 0.00000 0.00000 0.38411 0.00000 0.00000 0.38411 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 Se VCOUL-ZERO = 0.13074E+00 :EFG002: EFG = -4.10321 *10**21 V / m**2 V20 TOT/SRF= -3.55349 0.01036 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 2.05161 0.00000 0.00000 2.05161 0.00000 0.00000 0.00000 2.05161 0.00000 0.00000 2.05161 0.00000 0.00000 0.00000 -4.10321 0.00000 0.00000 -4.10321 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 1788.346 0.000 0.000 1788.346 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.5503518E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.5503518E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4438900E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4438900E-03 :DEN : DENSITY INTEGRALS = -6223.966350 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.65979 0.65253 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.42762 -0.65979 -0.76783 v5,v5c,v5x 0.17327 0.65253 -0.47926 :VZERY:v0,v0c,v0x -0.69294 0.00000 -0.69294 v5,v5c,v5x -0.69294 0.00000 -0.69294 :VZERX:v0,v0c,v0x 0.07549 0.75343 -0.67794 v5,v5c,v5x 0.07549 0.75343 -0.67794 ------- FeSe.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5675 E(BOTTOM)= -3.605 E(TOP)= -3.530 LOCAL ORBITAL :E2_0001: E( 2)= 0.2350 E(BOTTOM)= -0.010 E(TOP)= 0.480 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Se :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= 0.3000 APW+lo :E2_0002: E( 2)= -3.1250 E(BOTTOM)= -3.160 E(TOP)= -3.090 LOCAL ORBITAL :E0_0002: E( 0)= -1.0100 E(BOTTOM)= -1.550 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 551LOs: 54 RKM= 7.99 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5714570 -3.5714570 -3.5629868 -3.5629868 -3.5591863 :EIG00006: -3.5573057 -3.1218164 -3.1217568 -3.1213027 -3.1212816 :EIG00011: -3.1209048 -3.1209048 -3.1208570 -3.1208570 -3.1201986 :EIG00016: -3.1201553 -0.6606557 -0.5692424 -0.0391683 0.0780031 :EIG00021: 0.0947909 0.0947909 0.1503476 0.1593254 0.1593254 :EIG00026: 0.2837997 0.2866892 0.3283569 0.3442919 0.3442919 :EIG00031: 0.3774317 0.4275934 0.5278215 0.5278215 0.5881761 :EIG00036: 0.7358527 0.7980499 0.8920743 0.8920743 0.9150395 :EIG00041: 1.2867894 1.3449163 1.3578314 1.3700260 1.3755133 :EIG00046: 1.3789523 1.3789523 1.4300743 1.4678382 1.4678382 :EIG00051: 1.5871456 1.5871456 1.6774076 1.7094561 1.8902596 :EIG00056: 1.9661438 ******************************************************** :KPT : NUMBER OF K-POINTS: 819 ------- FeSe.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00022: 22 0.082096 0.146856 2.00000000 :BAN00023: 23 0.100398 0.157668 2.00000000 :BAN00024: 24 0.121207 0.179303 2.00000000 :BAN00025: 25 0.156346 0.239884 2.00000000 :BAN00026: 26 0.201333 0.287594 2.00000000 :BAN00027: 27 0.222296 0.300099 2.00000000 :BAN00028: 28 0.224537 0.328357 2.00000000 :BAN00029: 29 0.268172 0.358230 1.92513337 :BAN00030: 30 0.268199 0.358230 1.86105347 :BAN00031: 31 0.305668 0.453877 0.11782836 :BAN00032: 32 0.305933 0.455114 0.09598480 :BAN00033: 33 0.392297 0.527822 0.00000000 :BAN00034: 34 0.392297 0.527822 0.00000000 :BAN00035: 35 0.588176 0.851687 0.00000000 :BAN00036: 36 0.695049 0.862309 0.00000000 :BAN00037: 37 0.771324 0.970649 0.00000000 Energy to separate low and high energystates: -0.08917 :NLDA : NUMBER OF ELECTRONS = 60.000 :FLDA : F E R M I - ENERGY = 0.82884 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 60.000 :FER : F E R M I - ENERGY = 0.42211 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.046645 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3852 6.4396 6.1776 0.0345 2.1285 4.3111 0.0000 1.3609 1.2276 1.2398 2.3492 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0625 -0.6213 6.0476 -3.5345 0.0564 -0.6157 0.0065 -0.7518 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3227 0.0523 0.3920 0.1027 6.1212 0.2524 0.0281 0.1455 :VZZ001: EFG INSIDE SPHERE 1 = 0.638641 UP TO R = 2.38000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.645979 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.4031 2.186410.0434 0.0107 0.7439 1.4425 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: 1.2990 -0.5904 0.0147 -0.6848 9.9819 -3.1210 0.0002 -2.7263 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.1041 0.0794 2.1717 0.0998 0.0615 0.2123 0.0105 0.2511 :VZZ002: EFG INSIDE SPHERE 2 = -4.119740 UP TO R = 2.11000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 60.000000 :SUM : SUM OF EIGENVALUES = -103.137484786 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 76.9900245097 = 26.1533603618 sum_i Sigma_oo(i)*n(i)/2= 81.7874481852 *n/2= 81.7703392761 :EORB -0.702693371418 ------- FeSe.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.460638190 Ry :2S 001: 2S -59.385637538 Ry :2PP001: 2P* -51.087707689 Ry :2P 001: 2P -50.170297991 Ry :3S 001: 3S -6.057583080 Ry 2.ATOM Se 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 1417.902 0.000 0.000 -1417.902 :1S 002: 1S -918.025063540 Ry :2S 002: 2S -117.290866941 Ry :2PP002: 2P* -105.138430342 Ry :2P 002: 2P -102.069053233 Ry :3S 002: 3S -14.904273139 Ry :3PP002: 3P* -10.748977547 Ry :3P 002: 3P -10.317430604 Ry ------- FeSe.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.824735 0.000000 14883.055427 14888.880163 :RTO002: 2 54.268700 0.000000 39112.289085 39166.557784 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 6.6147096 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0457117 :NTO002: TOTAL CHARGE IN SPHERE 2 = 31.6455819 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 120.00000 119.99730 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 6.6179478 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0447491 :OTO002: TOTAL CHARGE IN SPHERE 2 = 31.6462770 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 120.00000 120.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0006958 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0006238 :DIS : CHARGE DISTANCE ( 0.0006958 for atom 1 spin 1) 0.0006598 :BIG check (qbig,qrms,qtot) 0.232D-03 0.467D-03 0.660D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 8.77605 DISTAN 0.0001214 :CHARG: CLM CHARGE TOTAL 3.20594 DISTAN 0.0002276 :REDuction and DMIX in Broyd: 1.0987 0.2000 :INFO : Dynamic rescale 0.314D+01 :INFO : Number of Memory Steps 8 Skipping 141 :INFO : Reduction 1.0063 Expected 0.0050 Next 0.0057 All 1.0017 :INFO : Bounds 0.587D-01 0.200D+00 0.175D+02 0.587D-01 :DIRM : MEMORY 8/8 RESCALE 3.136 RED 1.006 PRED 0.005 NEXT 0.006 :INFO : DMIXM and Projections 0.587D-01 0.572D-02 :DIRP : |BROYD|= 0.101D-04 |PRATT|= 0.129D-03 ANGLE= 98.2 DEGREES :DIRB : |BROYD|= 0.258D-04 |PRATT|= 0.802D-03 ANGLE= 76.2 DEGREES MSEC1 MIXING SCHEME WITH 0.059 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 6.6179504 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0447490 :CTO002: TOTAL CHARGE IN SPHERE 2 = 31.6462758 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 120.00000 120.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14812.657495 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 370.444 0.000 0.000 370.444 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 370.444 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 370.444000000 partial forces ------- FeSe.scf0 -------- --------- :ITE666:666. ITERATION --------- :NATO : 2 INDEPENDEND AND 4 TOTAL ATOMS IN UNITCELL SUBSTANCE: FeSe LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.12881 7.12881 10.43450 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 530.28024 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 80 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.31316E+00 :EFG001: EFG = 0.38419 *10**21 V / m**2 V20 TOT/SRF= 0.33272 -0.05169 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.19209 0.00000 0.00000 -0.19209 0.00000 0.00000 0.00000 -0.19209 0.00000 0.00000 -0.19209 0.00000 0.00000 0.00000 0.38419 0.00000 0.00000 0.38419 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 Se VCOUL-ZERO = 0.13074E+00 :EFG002: EFG = -4.10314 *10**21 V / m**2 V20 TOT/SRF= -3.55343 0.01036 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 2.05157 0.00000 0.00000 2.05157 0.00000 0.00000 0.00000 2.05157 0.00000 0.00000 2.05157 0.00000 0.00000 0.00000 -4.10314 0.00000 0.00000 -4.10314 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 1788.383 0.000 0.000 1788.383 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.5503383E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.5503383E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4438920E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4438920E-03 :DEN : DENSITY INTEGRALS = -6223.966343 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.65979 0.65253 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.42762 -0.65979 -0.76783 v5,v5c,v5x 0.17327 0.65253 -0.47926 :VZERY:v0,v0c,v0x -0.69294 0.00000 -0.69294 v5,v5c,v5x -0.69294 0.00000 -0.69294 :VZERX:v0,v0c,v0x 0.07549 0.75343 -0.67794 v5,v5c,v5x 0.07549 0.75343 -0.67794 ------- FeSe.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5675 E(BOTTOM)= -3.605 E(TOP)= -3.530 LOCAL ORBITAL :E2_0001: E( 2)= 0.2350 E(BOTTOM)= -0.010 E(TOP)= 0.480 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Se :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= 0.3000 APW+lo :E2_0002: E( 2)= -3.1250 E(BOTTOM)= -3.160 E(TOP)= -3.090 LOCAL ORBITAL :E0_0002: E( 0)= -1.0100 E(BOTTOM)= -1.550 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 551LOs: 54 RKM= 7.99 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5714567 -3.5714567 -3.5629865 -3.5629865 -3.5591865 :EIG00006: -3.5573059 -3.1218168 -3.1217572 -3.1213031 -3.1212820 :EIG00011: -3.1209052 -3.1209052 -3.1208574 -3.1208574 -3.1201990 :EIG00016: -3.1201557 -0.6606560 -0.5692428 -0.0391683 0.0780032 :EIG00021: 0.0947907 0.0947907 0.1503478 0.1593252 0.1593252 :EIG00026: 0.2837995 0.2866891 0.3283572 0.3442919 0.3442919 :EIG00031: 0.3774320 0.4275935 0.5278214 0.5278214 0.5881761 :EIG00036: 0.7358527 0.7980498 0.8920744 0.8920744 0.9150392 :EIG00041: 1.2867895 1.3449164 1.3578313 1.3700260 1.3755135 :EIG00046: 1.3789523 1.3789523 1.4300742 1.4678382 1.4678382 :EIG00051: 1.5871457 1.5871457 1.6774079 1.7094560 1.8902597 :EIG00056: 1.9661439 ******************************************************** :KPT : NUMBER OF K-POINTS: 819 ------- FeSe.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00022: 22 0.082096 0.146856 2.00000000 :BAN00023: 23 0.100398 0.157668 2.00000000 :BAN00024: 24 0.121207 0.179303 2.00000000 :BAN00025: 25 0.156347 0.239884 2.00000000 :BAN00026: 26 0.201333 0.287594 2.00000000 :BAN00027: 27 0.222296 0.300099 2.00000000 :BAN00028: 28 0.224537 0.328357 2.00000000 :BAN00029: 29 0.268172 0.358230 1.92513366 :BAN00030: 30 0.268199 0.358230 1.86105331 :BAN00031: 31 0.305668 0.453877 0.11782836 :BAN00032: 32 0.305933 0.455114 0.09598468 :BAN00033: 33 0.392297 0.527821 0.00000000 :BAN00034: 34 0.392297 0.527821 0.00000000 :BAN00035: 35 0.588176 0.851687 0.00000000 :BAN00036: 36 0.695049 0.862309 0.00000000 :BAN00037: 37 0.771324 0.970649 0.00000000 Energy to separate low and high energystates: -0.08917 :NLDA : NUMBER OF ELECTRONS = 60.000 :FLDA : F E R M I - ENERGY = 0.82884 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 60.000 :FER : F E R M I - ENERGY = 0.42211 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.046644 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3852 6.4396 6.1776 0.0345 2.1285 4.3111 0.0000 1.3609 1.2276 1.2398 2.3492 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0625 -0.6213 6.0476 -3.5345 0.0564 -0.6157 0.0065 -0.7518 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3227 0.0523 0.3920 0.1027 6.1212 0.2524 0.0281 0.1455 :VZZ001: EFG INSIDE SPHERE 1 = 0.638510 UP TO R = 2.38000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.645981 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.4031 2.186410.0434 0.0107 0.7439 1.4425 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: 1.2990 -0.5904 0.0147 -0.6848 9.9819 -3.1210 0.0002 -2.7263 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.1041 0.0794 2.1717 0.0998 0.0615 0.2123 0.0105 0.2511 :VZZ002: EFG INSIDE SPHERE 2 = -4.119729 UP TO R = 2.11000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 60.000000 :SUM : SUM OF EIGENVALUES = -103.137492353 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 76.9900245097 = 26.1533603618 sum_i Sigma_oo(i)*n(i)/2= 81.7874481852 *n/2= 81.7703392761 :EORB -0.702693371418 ------- FeSe.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.460636969 Ry :2S 001: 2S -59.385636864 Ry :2PP001: 2P* -51.087706946 Ry :2P 001: 2P -50.170297254 Ry :3S 001: 3S -6.057582948 Ry 2.ATOM Se 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 1417.923 0.000 0.000 -1417.923 :1S 002: 1S -918.025064322 Ry :2S 002: 2S -117.290867359 Ry :2PP002: 2P* -105.138430807 Ry :2P 002: 2P -102.069053691 Ry :3S 002: 3S -14.904273525 Ry :3PP002: 3P* -10.748977937 Ry :3P 002: 3P -10.317430997 Ry ------- FeSe.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.824735 0.000000 14883.055409 14888.880145 :RTO002: 2 54.268711 0.000000 39112.289073 39166.557784 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 6.6147088 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0457109 :NTO002: TOTAL CHARGE IN SPHERE 2 = 31.6455831 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 120.00000 119.99730 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 6.6179504 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0447490 :OTO002: TOTAL CHARGE IN SPHERE 2 = 31.6462758 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 120.00000 120.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0006956 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0006215 :DIS : CHARGE DISTANCE ( 0.0006956 for atom 1 spin 1) 0.0006585 :BIG check (qbig,qrms,qtot) 0.232D-03 0.466D-03 0.659D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 8.77605 DISTAN 0.0001214 :CHARG: CLM CHARGE TOTAL 3.20594 DISTAN 0.0002273 :REDuction and DMIX in Broyd: 1.0987 0.2000 :INFO : Dynamic rescale 0.317D+01 :INFO : Number of Memory Steps 8 Skipping 142 :INFO : Reduction 0.9992 Expected 0.0057 Next 0.0049 All 0.9988 :INFO : Bounds 0.588D-01 0.200D+00 0.206D+02 0.588D-01 :DIRM : MEMORY 8/8 RESCALE 3.170 RED 0.999 PRED 0.006 NEXT 0.005 :INFO : DMIXM and Projections 0.588D-01 0.486D-02 :DIRP : |BROYD|= 0.102D-04 |PRATT|= 0.130D-03 ANGLE= 72.8 DEGREES :DIRB : |BROYD|= 0.342D-04 |PRATT|= 0.803D-03 ANGLE= 95.3 DEGREES MSEC1 MIXING SCHEME WITH 0.059 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 6.6179479 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0447495 :CTO002: TOTAL CHARGE IN SPHERE 2 = 31.6462765 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 120.00000 120.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14812.657495 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 370.460 0.000 0.000 370.460 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 370.460 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 370.460000000 partial forces ------- FeSe.scf0 -------- --------- :ITE667:667. ITERATION --------- :NATO : 2 INDEPENDEND AND 4 TOTAL ATOMS IN UNITCELL SUBSTANCE: FeSe LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.12881 7.12881 10.43450 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 530.28024 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 80 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.31316E+00 :EFG001: EFG = 0.38423 *10**21 V / m**2 V20 TOT/SRF= 0.33275 -0.05169 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.19212 0.00000 0.00000 -0.19212 0.00000 0.00000 0.00000 -0.19212 0.00000 0.00000 -0.19212 0.00000 0.00000 0.00000 0.38423 0.00000 0.00000 0.38423 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 Se VCOUL-ZERO = 0.13074E+00 :EFG002: EFG = -4.10292 *10**21 V / m**2 V20 TOT/SRF= -3.55323 0.01036 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 2.05146 0.00000 0.00000 2.05146 0.00000 0.00000 0.00000 2.05146 0.00000 0.00000 2.05146 0.00000 0.00000 0.00000 -4.10292 0.00000 0.00000 -4.10292 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 1788.371 0.000 0.000 1788.371 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.5503425E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.5503425E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4438917E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4438917E-03 :DEN : DENSITY INTEGRALS = -6223.966352 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.65979 0.65253 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.42762 -0.65979 -0.76783 v5,v5c,v5x 0.17327 0.65253 -0.47926 :VZERY:v0,v0c,v0x -0.69294 0.00000 -0.69294 v5,v5c,v5x -0.69294 0.00000 -0.69294 :VZERX:v0,v0c,v0x 0.07549 0.75343 -0.67794 v5,v5c,v5x 0.07549 0.75343 -0.67794 ------- FeSe.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5675 E(BOTTOM)= -3.605 E(TOP)= -3.530 LOCAL ORBITAL :E2_0001: E( 2)= 0.2350 E(BOTTOM)= -0.010 E(TOP)= 0.480 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Se :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= 0.3000 APW+lo :E2_0002: E( 2)= -3.1250 E(BOTTOM)= -3.160 E(TOP)= -3.090 LOCAL ORBITAL :E0_0002: E( 0)= -1.0100 E(BOTTOM)= -1.550 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 551LOs: 54 RKM= 7.99 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5714567 -3.5714567 -3.5629865 -3.5629865 -3.5591864 :EIG00006: -3.5573059 -3.1218162 -3.1217566 -3.1213024 -3.1212814 :EIG00011: -3.1209046 -3.1209046 -3.1208568 -3.1208568 -3.1201984 :EIG00016: -3.1201551 -0.6606558 -0.5692425 -0.0391681 0.0780033 :EIG00021: 0.0947909 0.0947909 0.1503480 0.1593254 0.1593254 :EIG00026: 0.2837996 0.2866891 0.3283572 0.3442919 0.3442919 :EIG00031: 0.3774320 0.4275935 0.5278215 0.5278215 0.5881762 :EIG00036: 0.7358528 0.7980498 0.8920745 0.8920745 0.9150393 :EIG00041: 1.2867894 1.3449163 1.3578314 1.3700260 1.3755134 :EIG00046: 1.3789524 1.3789524 1.4300742 1.4678381 1.4678381 :EIG00051: 1.5871457 1.5871457 1.6774080 1.7094561 1.8902599 :EIG00056: 1.9661439 ******************************************************** :KPT : NUMBER OF K-POINTS: 819 ------- FeSe.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00022: 22 0.082096 0.146856 2.00000000 :BAN00023: 23 0.100398 0.157668 2.00000000 :BAN00024: 24 0.121207 0.179303 2.00000000 :BAN00025: 25 0.156347 0.239884 2.00000000 :BAN00026: 26 0.201333 0.287594 2.00000000 :BAN00027: 27 0.222296 0.300099 2.00000000 :BAN00028: 28 0.224537 0.328357 2.00000000 :BAN00029: 29 0.268172 0.358230 1.92513362 :BAN00030: 30 0.268199 0.358230 1.86105327 :BAN00031: 31 0.305668 0.453877 0.11782842 :BAN00032: 32 0.305933 0.455114 0.09598469 :BAN00033: 33 0.392297 0.527821 0.00000000 :BAN00034: 34 0.392297 0.527821 0.00000000 :BAN00035: 35 0.588176 0.851687 0.00000000 :BAN00036: 36 0.695049 0.862309 0.00000000 :BAN00037: 37 0.771324 0.970649 0.00000000 Energy to separate low and high energystates: -0.08917 :NLDA : NUMBER OF ELECTRONS = 60.000 :FLDA : F E R M I - ENERGY = 0.82884 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 60.000 :FER : F E R M I - ENERGY = 0.42211 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.046644 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3852 6.4396 6.1776 0.0345 2.1285 4.3111 0.0000 1.3609 1.2276 1.2398 2.3492 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0625 -0.6213 6.0476 -3.5345 0.0564 -0.6157 0.0065 -0.7518 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3227 0.0523 0.3920 0.1027 6.1212 0.2524 0.0281 0.1455 :VZZ001: EFG INSIDE SPHERE 1 = 0.638533 UP TO R = 2.38000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.645980 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.4031 2.186410.0434 0.0107 0.7439 1.4425 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: 1.2990 -0.5904 0.0147 -0.6848 9.9819 -3.1210 0.0002 -2.7263 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.1041 0.0794 2.1717 0.0998 0.0615 0.2123 0.0105 0.2511 :VZZ002: EFG INSIDE SPHERE 2 = -4.119733 UP TO R = 2.11000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 60.000001 :SUM : SUM OF EIGENVALUES = -103.137476502 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 76.9900245097 = 26.1533603618 sum_i Sigma_oo(i)*n(i)/2= 81.7874481852 *n/2= 81.7703392761 :EORB -0.702693371418 ------- FeSe.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.460639882 Ry :2S 001: 2S -59.385638358 Ry :2PP001: 2P* -51.087708629 Ry :2P 001: 2P -50.170298920 Ry :3S 001: 3S -6.057582964 Ry 2.ATOM Se 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 1417.918 0.000 0.000 -1417.918 :1S 002: 1S -918.025063008 Ry :2S 002: 2S -117.290866346 Ry :2PP002: 2P* -105.138429745 Ry :2P 002: 2P -102.069052636 Ry :3S 002: 3S -14.904272898 Ry :3PP002: 3P* -10.748977310 Ry :3P 002: 3P -10.317430376 Ry ------- FeSe.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.824734 0.000000 14883.055449 14888.880183 :RTO002: 2 54.268700 0.000000 39112.289059 39166.557759 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 6.6147100 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0457113 :NTO002: TOTAL CHARGE IN SPHERE 2 = 31.6455825 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 120.00000 119.99730 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 6.6179479 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0447495 :OTO002: TOTAL CHARGE IN SPHERE 2 = 31.6462765 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 120.00000 120.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0006950 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0006226 :DIS : CHARGE DISTANCE ( 0.0006950 for atom 1 spin 1) 0.0006588 :BIG check (qbig,qrms,qtot) 0.232D-03 0.467D-03 0.659D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 8.77605 DISTAN 0.0001213 :CHARG: CLM CHARGE TOTAL 3.20594 DISTAN 0.0002274 :REDuction and DMIX in Broyd: 1.0987 0.2000 :INFO : Dynamic rescale 0.321D+01 :INFO : Number of Memory Steps 8 Skipping 143 :INFO : Reduction 1.0001 Expected 0.0049 Next 0.0043 All 1.0006 :INFO : Bounds 0.587D-01 0.200D+00 0.233D+02 0.587D-01 :DIRM : MEMORY 8/8 RESCALE 3.212 RED 1.000 PRED 0.005 NEXT 0.004 :INFO : DMIXM and Projections 0.587D-01 0.429D-02 :DIRP : |BROYD|= 0.225D-04 |PRATT|= 0.132D-03 ANGLE= 110.5 DEGREES :DIRB : |BROYD|= 0.451D-04 |PRATT|= 0.803D-03 ANGLE= 84.1 DEGREES MSEC1 MIXING SCHEME WITH 0.059 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 6.6179554 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0447462 :CTO002: TOTAL CHARGE IN SPHERE 2 = 31.6462761 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 120.00000 120.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14812.657494 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 370.453 0.000 0.000 370.453 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 0.000 370.453 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 370.453000000 partial forces ------- FeSe.scf0 -------- --------- :ITE668:668. ITERATION --------- :NATO : 2 INDEPENDEND AND 4 TOTAL ATOMS IN UNITCELL SUBSTANCE: FeSe LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.12881 7.12881 10.43450 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 530.28024 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 80 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.31316E+00 :EFG001: EFG = 0.38425 *10**21 V / m**2 V20 TOT/SRF= 0.33277 -0.05168 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.19213 0.00000 0.00000 -0.19213 0.00000 0.00000 0.00000 -0.19213 0.00000 0.00000 -0.19213 0.00000 0.00000 0.00000 0.38425 0.00000 0.00000 0.38425 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 Se VCOUL-ZERO = 0.13074E+00 :EFG002: EFG = -4.10330 *10**21 V / m**2 V20 TOT/SRF= -3.55356 0.01036 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 2.05165 0.00000 0.00000 2.05165 0.00000 0.00000 0.00000 2.05165 0.00000 0.00000 2.05165 0.00000 0.00000 0.00000 -4.10330 0.00000 0.00000 -4.10330 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 1788.320 0.000 0.000 1788.320 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.5503629E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.5503629E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4438885E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4438885E-03 :DEN : DENSITY INTEGRALS = -6223.966452 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.65979 0.65253 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.42762 -0.65979 -0.76783 v5,v5c,v5x 0.17327 0.65253 -0.47926 :VZERY:v0,v0c,v0x -0.69294 0.00000 -0.69294 v5,v5c,v5x -0.69294 0.00000 -0.69294 :VZERX:v0,v0c,v0x 0.07549 0.75343 -0.67794 v5,v5c,v5x 0.07549 0.75343 -0.67794 ------- FeSe.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5675 E(BOTTOM)= -3.605 E(TOP)= -3.530 LOCAL ORBITAL :E2_0001: E( 2)= 0.2350 E(BOTTOM)= -0.010 E(TOP)= 0.480 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Se :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= 0.3000 APW+lo :E2_0002: E( 2)= -3.1250 E(BOTTOM)= -3.160 E(TOP)= -3.090 LOCAL ORBITAL :E0_0002: E( 0)= -1.0100 E(BOTTOM)= -1.550 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 551LOs: 54 RKM= 7.99 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5714566 -3.5714566 -3.5629864 -3.5629864 -3.5591871 :EIG00006: -3.5573065 -3.1218154 -3.1217558 -3.1213016 -3.1212806 :EIG00011: -3.1209038 -3.1209038 -3.1208560 -3.1208560 -3.1201975 :EIG00016: -3.1201542 -0.6606552 -0.5692420 -0.0391677 0.0780038 :EIG00021: 0.0947911 0.0947911 0.1503484 0.1593258 0.1593258 :EIG00026: 0.2837993 0.2866889 0.3283575 0.3442919 0.3442919 :EIG00031: 0.3774323 0.4275938 0.5278216 0.5278216 0.5881768 :EIG00036: 0.7358532 0.7980502 0.8920751 0.8920751 0.9150398 :EIG00041: 1.2867898 1.3449167 1.3578319 1.3700265 1.3755139 :EIG00046: 1.3789532 1.3789532 1.4300749 1.4678386 1.4678386 :EIG00051: 1.5871460 1.5871460 1.6774080 1.7094567 1.8902600 :EIG00056: 1.9661444 ******************************************************** :KPT : NUMBER OF K-POINTS: 819 ------- FeSe.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00022: 22 0.082096 0.146856 2.00000000 :BAN00023: 23 0.100399 0.157669 2.00000000 :BAN00024: 24 0.121207 0.179303 2.00000000 :BAN00025: 25 0.156347 0.239884 2.00000000 :BAN00026: 26 0.201333 0.287594 2.00000000 :BAN00027: 27 0.222297 0.300099 2.00000000 :BAN00028: 28 0.224537 0.328357 2.00000000 :BAN00029: 29 0.268172 0.358230 1.92513384 :BAN00030: 30 0.268199 0.358230 1.86105347 :BAN00031: 31 0.305668 0.453878 0.11782836 :BAN00032: 32 0.305933 0.455114 0.09598433 :BAN00033: 33 0.392297 0.527822 0.00000000 :BAN00034: 34 0.392297 0.527822 0.00000000 :BAN00035: 35 0.588177 0.851688 0.00000000 :BAN00036: 36 0.695049 0.862310 0.00000000 :BAN00037: 37 0.771324 0.970650 0.00000000 Energy to separate low and high energystates: -0.08917 :NLDA : NUMBER OF ELECTRONS = 60.000 :FLDA : F E R M I - ENERGY = 0.82884 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 60.000 :FER : F E R M I - ENERGY = 0.42211 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.046645 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3852 6.4396 6.1776 0.0345 2.1285 4.3111 0.0000 1.3609 1.2276 1.2398 2.3492 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0625 -0.6213 6.0476 -3.5345 0.0564 -0.6157 0.0065 -0.7518 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3227 0.0523 0.3920 0.1027 6.1212 0.2524 0.0281 0.1455 :VZZ001: EFG INSIDE SPHERE 1 = 0.638317 UP TO R = 2.38000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.645979 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.4031 2.186410.0434 0.0107 0.7439 1.4425 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: 1.2990 -0.5904 0.0147 -0.6848 9.9819 -3.1210 0.0002 -2.7263 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.1041 0.0794 2.1717 0.0998 0.0615 0.2123 0.0105 0.2511 :VZZ002: EFG INSIDE SPHERE 2 = -4.119714 UP TO R = 2.11000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 59.999997 :SUM : SUM OF EIGENVALUES = -103.137454908 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 76.9900245097 = 26.1533603618 sum_i Sigma_oo(i)*n(i)/2= 81.7874481852 *n/2= 81.7703392761 :EORB -0.702693371418 ------- FeSe.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.460637870 Ry :2S 001: 2S -59.385637635 Ry :2PP001: 2P* -51.087707731 Ry :2P 001: 2P -50.170298038 Ry :3S 001: 3S -6.057583144 Ry 2.ATOM Se 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 1417.885 0.000 0.000 -1417.885 :1S 002: 1S -918.025060357 Ry :2S 002: 2S -117.290864465 Ry :2PP002: 2P* -105.138427739 Ry :2P 002: 2P -102.069050648 Ry :3S 002: 3S -14.904272067 Ry :3PP002: 3P* -10.748976476 Ry :3P 002: 3P -10.317429557 Ry ------- FeSe.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.824731 0.000000 14883.055472 14888.880203 :RTO002: 2 54.268699 0.000000 39112.289031 39166.557730 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 6.6147067 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0457121 :NTO002: TOTAL CHARGE IN SPHERE 2 = 31.6455817 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 120.00000 119.99729 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 6.6179554 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0447462 :OTO002: TOTAL CHARGE IN SPHERE 2 = 31.6462761 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 120.00000 120.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0006985 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0006227 :DIS : CHARGE DISTANCE ( 0.0006985 for atom 1 spin 1) 0.0006606 :BIG check (qbig,qrms,qtot) 0.233D-03 0.468D-03 0.661D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 8.77606 DISTAN 0.0001216 :CHARG: CLM CHARGE TOTAL 3.20594 DISTAN 0.0002274 :REDuction and DMIX in Broyd: 1.0987 0.2000 :INFO : Dynamic rescale 0.332D+01 :INFO : Number of Memory Steps 8 Skipping 144 :INFO : Reduction 1.0012 Expected 0.0043 Next 0.0030 All 0.9999 :INFO : Bounds 0.587D-01 0.200D+00 0.336D+02 0.587D-01 :DIRM : MEMORY 8/8 RESCALE 3.320 RED 1.001 PRED 0.004 NEXT 0.003 :INFO : DMIXM and Projections 0.587D-01 0.298D-02 :DIRP : |BROYD|= 0.602D-05 |PRATT|= 0.137D-03 ANGLE= 107.0 DEGREES :DIRB : |BROYD|= 0.256D-04 |PRATT|= 0.804D-03 ANGLE= 105.6 DEGREES MSEC1 MIXING SCHEME WITH 0.059 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 6.6179535 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0447470 :CTO002: TOTAL CHARGE IN SPHERE 2 = 31.6462762 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 120.00000 120.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14812.657496 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 370.435 0.000 0.000 370.435 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 370.435 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 370.435000000 partial forces ------- FeSe.scf0 -------- --------- :ITE669:669. ITERATION --------- :NATO : 2 INDEPENDEND AND 4 TOTAL ATOMS IN UNITCELL SUBSTANCE: FeSe LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.12881 7.12881 10.43450 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 530.28024 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 80 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.31316E+00 :EFG001: EFG = 0.38405 *10**21 V / m**2 V20 TOT/SRF= 0.33260 -0.05168 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.19203 0.00000 0.00000 -0.19203 0.00000 0.00000 0.00000 -0.19203 0.00000 0.00000 -0.19203 0.00000 0.00000 0.00000 0.38405 0.00000 0.00000 0.38405 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 Se VCOUL-ZERO = 0.13074E+00 :EFG002: EFG = -4.10313 *10**21 V / m**2 V20 TOT/SRF= -3.55342 0.01036 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 2.05157 0.00000 0.00000 2.05157 0.00000 0.00000 0.00000 2.05157 0.00000 0.00000 2.05157 0.00000 0.00000 0.00000 -4.10313 0.00000 0.00000 -4.10313 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 1788.329 0.000 0.000 1788.329 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.5503563E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.5503563E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4438891E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4438891E-03 :DEN : DENSITY INTEGRALS = -6223.966435 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.65979 0.65253 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.42762 -0.65979 -0.76783 v5,v5c,v5x 0.17327 0.65253 -0.47926 :VZERY:v0,v0c,v0x -0.69294 0.00000 -0.69294 v5,v5c,v5x -0.69294 0.00000 -0.69294 :VZERX:v0,v0c,v0x 0.07549 0.75343 -0.67794 v5,v5c,v5x 0.07549 0.75343 -0.67794 ------- FeSe.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5675 E(BOTTOM)= -3.605 E(TOP)= -3.530 LOCAL ORBITAL :E2_0001: E( 2)= 0.2350 E(BOTTOM)= -0.010 E(TOP)= 0.480 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Se :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= 0.3000 APW+lo :E2_0002: E( 2)= -3.1250 E(BOTTOM)= -3.160 E(TOP)= -3.090 LOCAL ORBITAL :E0_0002: E( 0)= -1.0100 E(BOTTOM)= -1.550 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 551LOs: 54 RKM= 7.99 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5714569 -3.5714569 -3.5629867 -3.5629867 -3.5591864 :EIG00006: -3.5573058 -3.1218155 -3.1217559 -3.1213018 -3.1212807 :EIG00011: -3.1209040 -3.1209040 -3.1208562 -3.1208562 -3.1201977 :EIG00016: -3.1201544 -0.6606553 -0.5692421 -0.0391678 0.0780035 :EIG00021: 0.0947911 0.0947911 0.1503479 0.1593257 0.1593257 :EIG00026: 0.2837997 0.2866892 0.3283571 0.3442920 0.3442920 :EIG00031: 0.3774319 0.4275937 0.5278217 0.5278217 0.5881766 :EIG00036: 0.7358531 0.7980502 0.8920749 0.8920749 0.9150398 :EIG00041: 1.2867897 1.3449167 1.3578318 1.3700264 1.3755138 :EIG00046: 1.3789530 1.3789530 1.4300748 1.4678385 1.4678385 :EIG00051: 1.5871460 1.5871460 1.6774079 1.7094566 1.8902599 :EIG00056: 1.9661442 ******************************************************** :KPT : NUMBER OF K-POINTS: 819 ------- FeSe.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00022: 22 0.082096 0.146856 2.00000000 :BAN00023: 23 0.100398 0.157668 2.00000000 :BAN00024: 24 0.121207 0.179303 2.00000000 :BAN00025: 25 0.156347 0.239884 2.00000000 :BAN00026: 26 0.201333 0.287594 2.00000000 :BAN00027: 27 0.222297 0.300099 2.00000000 :BAN00028: 28 0.224537 0.328357 2.00000000 :BAN00029: 29 0.268172 0.358231 1.92513339 :BAN00030: 30 0.268199 0.358231 1.86105355 :BAN00031: 31 0.305668 0.453877 0.11782840 :BAN00032: 32 0.305933 0.455114 0.09598466 :BAN00033: 33 0.392297 0.527822 0.00000000 :BAN00034: 34 0.392297 0.527822 0.00000000 :BAN00035: 35 0.588177 0.851688 0.00000000 :BAN00036: 36 0.695049 0.862310 0.00000000 :BAN00037: 37 0.771324 0.970649 0.00000000 Energy to separate low and high energystates: -0.08917 :NLDA : NUMBER OF ELECTRONS = 60.000 :FLDA : F E R M I - ENERGY = 0.82884 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 60.000 :FER : F E R M I - ENERGY = 0.42211 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.046646 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3852 6.4396 6.1776 0.0345 2.1285 4.3111 0.0000 1.3609 1.2276 1.2398 2.3492 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0625 -0.6213 6.0476 -3.5345 0.0564 -0.6157 0.0065 -0.7518 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3227 0.0523 0.3920 0.1027 6.1212 0.2524 0.0281 0.1455 :VZZ001: EFG INSIDE SPHERE 1 = 0.638587 UP TO R = 2.38000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.645980 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.4031 2.186410.0434 0.0107 0.7439 1.4425 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: 1.2990 -0.5904 0.0147 -0.6848 9.9819 -3.1210 0.0002 -2.7263 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.1041 0.0794 2.1717 0.0998 0.0615 0.2123 0.0105 0.2511 :VZZ002: EFG INSIDE SPHERE 2 = -4.119713 UP TO R = 2.11000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 60.000000 :SUM : SUM OF EIGENVALUES = -103.137458755 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 76.9900245097 = 26.1533603618 sum_i Sigma_oo(i)*n(i)/2= 81.7874481852 *n/2= 81.7703392761 :EORB -0.702693371418 ------- FeSe.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.460638041 Ry :2S 001: 2S -59.385637662 Ry :2PP001: 2P* -51.087707778 Ry :2P 001: 2P -50.170298083 Ry :3S 001: 3S -6.057583092 Ry 2.ATOM Se 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 1417.890 0.000 0.000 -1417.890 :1S 002: 1S -918.025060847 Ry :2S 002: 2S -117.290864859 Ry :2PP002: 2P* -105.138428152 Ry :2P 002: 2P -102.069051058 Ry :3S 002: 3S -14.904272237 Ry :3PP002: 3P* -10.748976645 Ry :3P 002: 3P -10.317429722 Ry ------- FeSe.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.824732 0.000000 14883.055471 14888.880203 :RTO002: 2 54.268700 0.000000 39112.289032 39166.557732 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 6.6147074 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0457127 :NTO002: TOTAL CHARGE IN SPHERE 2 = 31.6455820 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 120.00000 119.99730 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 6.6179535 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0447470 :OTO002: TOTAL CHARGE IN SPHERE 2 = 31.6462762 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 120.00000 120.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0006982 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0006226 :DIS : CHARGE DISTANCE ( 0.0006982 for atom 1 spin 1) 0.0006604 :BIG check (qbig,qrms,qtot) 0.233D-03 0.468D-03 0.660D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 8.77606 DISTAN 0.0001218 :CHARG: CLM CHARGE TOTAL 3.20594 DISTAN 0.0002276 :REDuction and DMIX in Broyd: 1.0987 0.2000 :INFO : Dynamic rescale 0.362D+01 :INFO : Number of Memory Steps 8 Skipping 145 :INFO : Reduction 1.0014 Expected 0.0030 Next 0.0020 All 1.0011 :INFO : Bounds 0.587D-01 0.200D+00 0.501D+02 0.587D-01 :DIRM : MEMORY 8/8 RESCALE 3.616 RED 1.001 PRED 0.003 NEXT 0.002 :INFO : DMIXM and Projections 0.587D-01 0.200D-02 :DIRP : |BROYD|= 0.668D-05 |PRATT|= 0.149D-03 ANGLE= 124.5 DEGREES :DIRB : |BROYD|= 0.198D-04 |PRATT|= 0.806D-03 ANGLE= 109.7 DEGREES MSEC1 MIXING SCHEME WITH 0.059 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 6.6179537 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0447469 :CTO002: TOTAL CHARGE IN SPHERE 2 = 31.6462763 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 120.00000 120.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14812.657495 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 370.439 0.000 0.000 370.439 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 370.439 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 370.439000000 partial forces ------- FeSe.scf0 -------- --------- :ITE670:670. ITERATION --------- :NATO : 2 INDEPENDEND AND 4 TOTAL ATOMS IN UNITCELL SUBSTANCE: FeSe LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.12881 7.12881 10.43450 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 530.28024 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 80 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.31316E+00 :EFG001: EFG = 0.38383 *10**21 V / m**2 V20 TOT/SRF= 0.33241 -0.05169 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.19192 0.00000 0.00000 -0.19192 0.00000 0.00000 0.00000 -0.19192 0.00000 0.00000 -0.19192 0.00000 0.00000 0.00000 0.38383 0.00000 0.00000 0.38383 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 Se VCOUL-ZERO = 0.13074E+00 :EFG002: EFG = -4.10299 *10**21 V / m**2 V20 TOT/SRF= -3.55330 0.01036 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 2.05150 0.00000 0.00000 2.05150 0.00000 0.00000 0.00000 2.05150 0.00000 0.00000 2.05150 0.00000 0.00000 0.00000 -4.10299 0.00000 0.00000 -4.10299 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 1788.324 0.000 0.000 1788.324 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.5503576E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.5503576E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4438886E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4438886E-03 :DEN : DENSITY INTEGRALS = -6223.966470 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.65979 0.65253 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.42762 -0.65979 -0.76783 v5,v5c,v5x 0.17327 0.65253 -0.47926 :VZERY:v0,v0c,v0x -0.69294 0.00000 -0.69294 v5,v5c,v5x -0.69294 0.00000 -0.69294 :VZERX:v0,v0c,v0x 0.07549 0.75343 -0.67794 v5,v5c,v5x 0.07549 0.75343 -0.67794 ------- FeSe.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5675 E(BOTTOM)= -3.605 E(TOP)= -3.530 LOCAL ORBITAL :E2_0001: E( 2)= 0.2350 E(BOTTOM)= -0.010 E(TOP)= 0.480 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Se :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= 0.3000 APW+lo :E2_0002: E( 2)= -3.1250 E(BOTTOM)= -3.160 E(TOP)= -3.090 LOCAL ORBITAL :E0_0002: E( 0)= -1.0100 E(BOTTOM)= -1.550 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 551LOs: 54 RKM= 7.99 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5714569 -3.5714569 -3.5629867 -3.5629867 -3.5591855 :EIG00006: -3.5573049 -3.1218153 -3.1217557 -3.1213015 -3.1212805 :EIG00011: -3.1209038 -3.1209038 -3.1208560 -3.1208560 -3.1201976 :EIG00016: -3.1201543 -0.6606552 -0.5692419 -0.0391677 0.0780034 :EIG00021: 0.0947914 0.0947914 0.1503478 0.1593259 0.1593259 :EIG00026: 0.2838003 0.2866897 0.3283570 0.3442924 0.3442924 :EIG00031: 0.3774318 0.4275938 0.5278219 0.5278219 0.5881767 :EIG00036: 0.7358531 0.7980506 0.8920748 0.8920748 0.9150402 :EIG00041: 1.2867899 1.3449168 1.3578319 1.3700265 1.3755139 :EIG00046: 1.3789530 1.3789530 1.4300749 1.4678387 1.4678387 :EIG00051: 1.5871461 1.5871461 1.6774079 1.7094568 1.8902599 :EIG00056: 1.9661442 ******************************************************** :KPT : NUMBER OF K-POINTS: 819 ------- FeSe.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00022: 22 0.082097 0.146856 2.00000000 :BAN00023: 23 0.100398 0.157668 2.00000000 :BAN00024: 24 0.121207 0.179304 2.00000000 :BAN00025: 25 0.156347 0.239884 2.00000000 :BAN00026: 26 0.201333 0.287595 2.00000000 :BAN00027: 27 0.222297 0.300100 2.00000000 :BAN00028: 28 0.224537 0.328357 2.00000000 :BAN00029: 29 0.268172 0.358231 1.92513297 :BAN00030: 30 0.268200 0.358231 1.86105351 :BAN00031: 31 0.305669 0.453878 0.11782849 :BAN00032: 32 0.305934 0.455114 0.09598503 :BAN00033: 33 0.392298 0.527822 0.00000000 :BAN00034: 34 0.392298 0.527822 0.00000000 :BAN00035: 35 0.588177 0.851688 0.00000000 :BAN00036: 36 0.695049 0.862310 0.00000000 :BAN00037: 37 0.771324 0.970650 0.00000000 Energy to separate low and high energystates: -0.08917 :NLDA : NUMBER OF ELECTRONS = 60.000 :FLDA : F E R M I - ENERGY = 0.82884 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 60.000 :FER : F E R M I - ENERGY = 0.42211 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.046645 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3852 6.4396 6.1776 0.0345 2.1285 4.3111 0.0000 1.3609 1.2276 1.2398 2.3492 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0625 -0.6213 6.0476 -3.5345 0.0564 -0.6157 0.0065 -0.7518 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3227 0.0523 0.3920 0.1027 6.1212 0.2524 0.0281 0.1455 :VZZ001: EFG INSIDE SPHERE 1 = 0.638852 UP TO R = 2.38000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.645980 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.4031 2.186410.0434 0.0107 0.7439 1.4425 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: 1.2990 -0.5904 0.0147 -0.6848 9.9819 -3.1210 0.0002 -2.7263 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.1041 0.0794 2.1717 0.0998 0.0615 0.2123 0.0105 0.2511 :VZZ002: EFG INSIDE SPHERE 2 = -4.119754 UP TO R = 2.11000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 60.000000 :SUM : SUM OF EIGENVALUES = -103.137446517 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 76.9900245097 = 26.1533603618 sum_i Sigma_oo(i)*n(i)/2= 81.7874481852 *n/2= 81.7703392761 :EORB -0.702693371418 ------- FeSe.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.460637679 Ry :2S 001: 2S -59.385637237 Ry :2PP001: 2P* -51.087707357 Ry :2P 001: 2P -50.170297661 Ry :3S 001: 3S -6.057582769 Ry 2.ATOM Se 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 1417.886 0.000 0.000 -1417.886 :1S 002: 1S -918.025060098 Ry :2S 002: 2S -117.290864410 Ry :2PP002: 2P* -105.138427657 Ry :2P 002: 2P -102.069050570 Ry :3S 002: 3S -14.904272037 Ry :3PP002: 3P* -10.748976443 Ry :3P 002: 3P -10.317429523 Ry ------- FeSe.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.824734 0.000000 14883.055487 14888.880221 :RTO002: 2 54.268700 0.000000 39112.289018 39166.557718 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 6.6147087 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0457119 :NTO002: TOTAL CHARGE IN SPHERE 2 = 31.6455821 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 120.00000 119.99730 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 6.6179537 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0447469 :OTO002: TOTAL CHARGE IN SPHERE 2 = 31.6462763 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 120.00000 120.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0006972 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0006225 :DIS : CHARGE DISTANCE ( 0.0006972 for atom 1 spin 1) 0.0006599 :BIG check (qbig,qrms,qtot) 0.232D-03 0.467D-03 0.660D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 8.77606 DISTAN 0.0001221 :CHARG: CLM CHARGE TOTAL 3.20594 DISTAN 0.0002278 :REDuction and DMIX in Broyd: 1.0987 0.2000 :INFO : Dynamic rescale 0.391D+01 :INFO : Number of Memory Steps 8 Skipping 146 :INFO : Reduction 1.0012 Expected 0.0020 Next 0.0023 All 1.0007 :INFO : Bounds 0.586D-01 0.200D+00 0.442D+02 0.586D-01 :DIRM : MEMORY 8/8 RESCALE 3.910 RED 1.001 PRED 0.002 NEXT 0.002 :INFO : DMIXM and Projections 0.586D-01 0.226D-02 :DIRP : |BROYD|= 0.569D-05 |PRATT|= 0.161D-03 ANGLE= 119.7 DEGREES :DIRB : |BROYD|= 0.137D-04 |PRATT|= 0.808D-03 ANGLE= 110.9 DEGREES MSEC1 MIXING SCHEME WITH 0.059 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 6.6179565 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0447459 :CTO002: TOTAL CHARGE IN SPHERE 2 = 31.6462758 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 120.00000 120.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14812.657495 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 370.438 0.000 0.000 370.438 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 370.438 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 370.438000000 partial forces ------- FeSe.scf0 -------- --------- :ITE671:671. ITERATION --------- :NATO : 2 INDEPENDEND AND 4 TOTAL ATOMS IN UNITCELL SUBSTANCE: FeSe LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.12881 7.12881 10.43450 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 530.28024 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 80 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.31316E+00 :EFG001: EFG = 0.38378 *10**21 V / m**2 V20 TOT/SRF= 0.33236 -0.05169 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.19189 0.00000 0.00000 -0.19189 0.00000 0.00000 0.00000 -0.19189 0.00000 0.00000 -0.19189 0.00000 0.00000 0.00000 0.38378 0.00000 0.00000 0.38378 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 Se VCOUL-ZERO = 0.13074E+00 :EFG002: EFG = -4.10311 *10**21 V / m**2 V20 TOT/SRF= -3.55339 0.01036 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 2.05155 0.00000 0.00000 2.05155 0.00000 0.00000 0.00000 2.05155 0.00000 0.00000 2.05155 0.00000 0.00000 0.00000 -4.10311 0.00000 0.00000 -4.10311 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 1788.337 0.000 0.000 1788.337 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.5503615E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.5503615E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4438877E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4438877E-03 :DEN : DENSITY INTEGRALS = -6223.966468 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.65979 0.65253 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.42762 -0.65979 -0.76783 v5,v5c,v5x 0.17327 0.65253 -0.47926 :VZERY:v0,v0c,v0x -0.69294 0.00000 -0.69294 v5,v5c,v5x -0.69294 0.00000 -0.69294 :VZERX:v0,v0c,v0x 0.07549 0.75343 -0.67794 v5,v5c,v5x 0.07549 0.75343 -0.67794 ------- FeSe.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5675 E(BOTTOM)= -3.605 E(TOP)= -3.530 LOCAL ORBITAL :E2_0001: E( 2)= 0.2350 E(BOTTOM)= -0.010 E(TOP)= 0.480 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Se :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= 0.3000 APW+lo :E2_0002: E( 2)= -3.1250 E(BOTTOM)= -3.160 E(TOP)= -3.090 LOCAL ORBITAL :E0_0002: E( 0)= -1.0100 E(BOTTOM)= -1.550 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 551LOs: 54 RKM= 7.99 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5714571 -3.5714571 -3.5629869 -3.5629869 -3.5591856 :EIG00006: -3.5573050 -3.1218153 -3.1217557 -3.1213016 -3.1212805 :EIG00011: -3.1209038 -3.1209038 -3.1208560 -3.1208560 -3.1201976 :EIG00016: -3.1201543 -0.6606552 -0.5692420 -0.0391677 0.0780033 :EIG00021: 0.0947913 0.0947913 0.1503476 0.1593259 0.1593259 :EIG00026: 0.2838002 0.2866897 0.3283567 0.3442923 0.3442923 :EIG00031: 0.3774315 0.4275939 0.5278219 0.5278219 0.5881767 :EIG00036: 0.7358530 0.7980507 0.8920749 0.8920749 0.9150403 :EIG00041: 1.2867901 1.3449170 1.3578320 1.3700266 1.3755141 :EIG00046: 1.3789530 1.3789530 1.4300750 1.4678388 1.4678388 :EIG00051: 1.5871463 1.5871463 1.6774080 1.7094569 1.8902599 :EIG00056: 1.9661443 ******************************************************** :KPT : NUMBER OF K-POINTS: 819 ------- FeSe.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00022: 22 0.082097 0.146856 2.00000000 :BAN00023: 23 0.100398 0.157668 2.00000000 :BAN00024: 24 0.121207 0.179304 2.00000000 :BAN00025: 25 0.156346 0.239884 2.00000000 :BAN00026: 26 0.201333 0.287595 2.00000000 :BAN00027: 27 0.222296 0.300100 2.00000000 :BAN00028: 28 0.224537 0.328357 2.00000000 :BAN00029: 29 0.268172 0.358231 1.92513279 :BAN00030: 30 0.268200 0.358231 1.86105379 :BAN00031: 31 0.305669 0.453878 0.11782841 :BAN00032: 32 0.305934 0.455114 0.09598502 :BAN00033: 33 0.392298 0.527822 0.00000000 :BAN00034: 34 0.392298 0.527822 0.00000000 :BAN00035: 35 0.588177 0.851688 0.00000000 :BAN00036: 36 0.695049 0.862310 0.00000000 :BAN00037: 37 0.771325 0.970650 0.00000000 Energy to separate low and high energystates: -0.08917 :NLDA : NUMBER OF ELECTRONS = 60.000 :FLDA : F E R M I - ENERGY = 0.82884 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 60.000 :FER : F E R M I - ENERGY = 0.42211 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.046647 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3852 6.4396 6.1776 0.0345 2.1285 4.3111 0.0000 1.3609 1.2276 1.2398 2.3492 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0625 -0.6213 6.0476 -3.5345 0.0564 -0.6157 0.0065 -0.7518 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3227 0.0523 0.3920 0.1027 6.1212 0.2524 0.0281 0.1455 :VZZ001: EFG INSIDE SPHERE 1 = 0.638905 UP TO R = 2.38000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.645979 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.4031 2.186410.0434 0.0107 0.7439 1.4425 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: 1.2990 -0.5904 0.0147 -0.6848 9.9819 -3.1210 0.0002 -2.7263 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.1041 0.0794 2.1717 0.0998 0.0615 0.2123 0.0105 0.2511 :VZZ002: EFG INSIDE SPHERE 2 = -4.119716 UP TO R = 2.11000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 60.000000 :SUM : SUM OF EIGENVALUES = -103.137451232 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 76.9900245097 = 26.1533603618 sum_i Sigma_oo(i)*n(i)/2= 81.7874481852 *n/2= 81.7703392761 :EORB -0.702693371418 ------- FeSe.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.460637580 Ry :2S 001: 2S -59.385637284 Ry :2PP001: 2P* -51.087707381 Ry :2P 001: 2P -50.170297688 Ry :3S 001: 3S -6.057582974 Ry 2.ATOM Se 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 1417.893 0.000 0.000 -1417.893 :1S 002: 1S -918.025059853 Ry :2S 002: 2S -117.290864277 Ry :2PP002: 2P* -105.138427506 Ry :2P 002: 2P -102.069050422 Ry :3S 002: 3S -14.904272058 Ry :3PP002: 3P* -10.748976463 Ry :3P 002: 3P -10.317429545 Ry ------- FeSe.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.824734 0.000000 14883.055499 14888.880233 :RTO002: 2 54.268706 0.000000 39112.289014 39166.557720 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 6.6147064 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0457134 :NTO002: TOTAL CHARGE IN SPHERE 2 = 31.6455818 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 120.00000 119.99730 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 6.6179565 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0447459 :OTO002: TOTAL CHARGE IN SPHERE 2 = 31.6462758 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 120.00000 120.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0006989 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0006224 :DIS : CHARGE DISTANCE ( 0.0006989 for atom 1 spin 1) 0.0006606 :BIG check (qbig,qrms,qtot) 0.233D-03 0.468D-03 0.661D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 8.77606 DISTAN 0.0001222 :CHARG: CLM CHARGE TOTAL 3.20594 DISTAN 0.0002280 :REDuction and DMIX in Broyd: 1.0987 0.2000 :INFO : Dynamic rescale 0.439D+01 :INFO : Number of Memory Steps 8 Skipping 147 :INFO : Reduction 1.0011 Expected 0.0023 Next 0.5051 All 1.0010 :INFO : Bounds 0.586D-01 0.200D+00 0.198D+00 0.586D-01 :DIRM : MEMORY 8/8 RESCALE 4.392 RED 1.001 PRED 0.002 NEXT 0.505 :INFO : DMIXM and Projections 0.586D-01 0.505D+00 :DIRP : |BROYD|= 0.177D-02 |PRATT|= 0.181D-03 ANGLE= 56.8 DEGREES :DIRB : |BROYD|= 0.630D-02 |PRATT|= 0.812D-03 ANGLE= 52.2 DEGREES MSEC1 MIXING SCHEME WITH 0.059 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 6.6176651 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0448707 :CTO002: TOTAL CHARGE IN SPHERE 2 = 31.6462967 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 120.00000 120.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14812.657495 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 370.444 0.000 0.000 370.444 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 370.444 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 370.444000000 partial forces ------- FeSe.scf0 -------- --------- :ITE672:672. ITERATION --------- :NATO : 2 INDEPENDEND AND 4 TOTAL ATOMS IN UNITCELL SUBSTANCE: FeSe LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.12881 7.12881 10.43450 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 530.28024 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 80 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.31331E+00 :EFG001: EFG = 0.45000 *10**21 V / m**2 V20 TOT/SRF= 0.38971 -0.05118 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.22500 0.00000 0.00000 -0.22500 0.00000 0.00000 0.00000 -0.22500 0.00000 0.00000 -0.22500 0.00000 0.00000 0.00000 0.45000 0.00000 0.00000 0.45000 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 Se VCOUL-ZERO = 0.13072E+00 :EFG002: EFG = -4.06714 *10**21 V / m**2 V20 TOT/SRF= -3.52225 0.01020 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 2.03357 0.00000 0.00000 2.03357 0.00000 0.00000 0.00000 2.03357 0.00000 0.00000 2.03357 0.00000 0.00000 0.00000 -4.06714 0.00000 0.00000 -4.06714 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 1784.440 0.000 0.000 1784.440 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.5489750E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.5489750E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4443009E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4443009E-03 :DEN : DENSITY INTEGRALS = -6223.971472 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.65943 0.65233 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.42735 -0.65943 -0.76792 v5,v5c,v5x 0.17310 0.65233 -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 0.07550 0.75345 -0.67795 v5,v5c,v5x 0.07550 0.75345 -0.67795 ------- FeSe.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5675 E(BOTTOM)= -3.605 E(TOP)= -3.530 LOCAL ORBITAL :E2_0001: E( 2)= 0.2350 E(BOTTOM)= -0.010 E(TOP)= 0.480 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Se :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= 0.3000 APW+lo :E2_0002: E( 2)= -3.1250 E(BOTTOM)= -3.160 E(TOP)= -3.090 LOCAL ORBITAL :E0_0002: E( 0)= -1.0100 E(BOTTOM)= -1.550 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 551LOs: 54 RKM= 7.99 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5712730 -3.5712730 -3.5628028 -3.5628028 -3.5592999 :EIG00006: -3.5574196 -3.1217768 -3.1217172 -3.1212624 -3.1212414 :EIG00011: -3.1208649 -3.1208649 -3.1208172 -3.1208172 -3.1201586 :EIG00016: -3.1201154 -0.6606289 -0.5692200 -0.0391387 0.0781500 :EIG00021: 0.0948203 0.0948203 0.1505644 0.1593499 0.1593499 :EIG00026: 0.2837473 0.2866331 0.3285807 0.3443141 0.3443141 :EIG00031: 0.3776531 0.4275861 0.5278113 0.5278113 0.5882128 :EIG00036: 0.7359524 0.7980042 0.8921290 0.8921290 0.9149626 :EIG00041: 1.2867451 1.3448696 1.3578239 1.3700143 1.3755084 :EIG00046: 1.3790215 1.3790215 1.4300793 1.4678014 1.4678014 :EIG00051: 1.5871180 1.5871180 1.6774624 1.7094534 1.8903238 :EIG00056: 1.9661818 ******************************************************** :KPT : NUMBER OF K-POINTS: 819 ------- FeSe.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00022: 22 0.082118 0.146904 2.00000000 :BAN00023: 23 0.100504 0.157876 2.00000000 :BAN00024: 24 0.121274 0.179339 2.00000000 :BAN00025: 25 0.156555 0.240036 2.00000000 :BAN00026: 26 0.201388 0.287543 2.00000000 :BAN00027: 27 0.222438 0.300039 2.00000000 :BAN00028: 28 0.224594 0.328581 2.00000000 :BAN00029: 29 0.268235 0.358261 1.92532184 :BAN00030: 30 0.268235 0.358261 1.86092222 :BAN00031: 31 0.305697 0.453903 0.11785109 :BAN00032: 32 0.305962 0.455137 0.09590485 :BAN00033: 33 0.392368 0.527811 0.00000000 :BAN00034: 34 0.392368 0.527811 0.00000000 :BAN00035: 35 0.588213 0.851708 0.00000000 :BAN00036: 36 0.695058 0.862309 0.00000000 :BAN00037: 37 0.771331 0.970688 0.00000000 Energy to separate low and high energystates: -0.08914 :NLDA : NUMBER OF ELECTRONS = 60.000 :FLDA : F E R M I - ENERGY = 0.82891 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 60.000 :FER : F E R M I - ENERGY = 0.42220 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.046143 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3851 6.4396 6.1772 0.0345 2.1285 4.3110 0.0000 1.3614 1.2266 1.2393 2.3499 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0624 -0.6212 6.0476 -3.5344 0.0564 -0.6157 0.0065 -0.7518 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3227 0.0524 0.3920 0.1027 6.1208 0.2524 0.0281 0.1455 :VZZ001: EFG INSIDE SPHERE 1 = 0.555007 UP TO R = 2.38000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.646217 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.4031 2.186710.0434 0.0107 0.7441 1.4426 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: 1.2991 -0.5904 0.0147 -0.6850 9.9819 -3.1210 0.0002 -2.7258 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.1040 0.0794 2.1720 0.0998 0.0615 0.2125 0.0105 0.2512 :VZZ002: EFG INSIDE SPHERE 2 = -4.124960 UP TO R = 2.11000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 60.000000 :SUM : SUM OF EIGENVALUES = -103.134175515 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 76.9900245097 = 26.1533603618 sum_i Sigma_oo(i)*n(i)/2= 81.7874481852 *n/2= 81.7703392761 :EORB -0.702693371418 ------- FeSe.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.460648696 Ry :2S 001: 2S -59.385622652 Ry :2PP001: 2P* -51.087697873 Ry :2P 001: 2P -50.170287711 Ry :3S 001: 3S -6.057502090 Ry 2.ATOM Se 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 1416.021 0.000 0.000 -1416.021 :1S 002: 1S -918.025052477 Ry :2S 002: 2S -117.290816240 Ry :2PP002: 2P* -105.138384561 Ry :2P 002: 2P -102.069006762 Ry :3S 002: 3S -14.904231041 Ry :3PP002: 3P* -10.748936340 Ry :3P 002: 3P -10.317390143 Ry ------- FeSe.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.823955 0.000000 14883.052918 14888.876874 :RTO002: 2 54.267040 0.000000 39112.287531 39166.554570 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 6.6152366 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0452101 :NTO002: TOTAL CHARGE IN SPHERE 2 = 31.6458199 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 120.00000 119.99730 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 6.6176651 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0448707 :OTO002: TOTAL CHARGE IN SPHERE 2 = 31.6462967 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 120.00000 120.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0005342 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0003972 :DIS : CHARGE DISTANCE ( 0.0005342 for atom 1 spin 1) 0.0004657 :BIG check (qbig,qrms,qtot) 0.178D-03 0.333D-03 0.466D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 8.77643 DISTAN 0.0000978 :CHARG: CLM CHARGE TOTAL 3.20593 DISTAN 0.0001208 :REDuction and DMIX in Broyd: 1.0991 0.2000 :INFO : Dynamic rescale 0.427D+01 :INFO : Number of Memory Steps 8 Skipping 148 :INFO : Reduction 0.6787 Expected 0.5051 Next 0.9537 All 0.5458 :INFO : Bounds 0.107D+00 0.200D+00 0.105D+00 0.105D+00 :DIRM : MEMORY 8/8 RESCALE 4.271 RED 0.679 PRED 0.505 NEXT 0.954 :INFO : DMIXM and Projections 0.105D+00 0.954D+00 :DIRP : |BROYD|= 0.416D-03 |PRATT|= 0.252D-03 ANGLE= 55.5 DEGREES :DIRB : |BROYD|= 0.137D-02 |PRATT|= 0.792D-03 ANGLE= 57.2 DEGREES MSEC1 MIXING SCHEME WITH 0.105 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 6.6176259 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0449344 :CTO002: TOTAL CHARGE IN SPHERE 2 = 31.6462527 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 120.00000 120.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14812.657386 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 368.419 0.000 0.000 368.419 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 368.419 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 368.419000000 partial forces ------- FeSe.scf0 -------- --------- :ITE673:673. ITERATION --------- :NATO : 2 INDEPENDEND AND 4 TOTAL ATOMS IN UNITCELL SUBSTANCE: FeSe LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.12881 7.12881 10.43450 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 530.28024 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 80 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.31332E+00 :EFG001: EFG = 0.46277 *10**21 V / m**2 V20 TOT/SRF= 0.40077 -0.05115 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.23139 0.00000 0.00000 -0.23139 0.00000 0.00000 0.00000 -0.23139 0.00000 0.00000 -0.23139 0.00000 0.00000 0.00000 0.46277 0.00000 0.00000 0.46277 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 Se VCOUL-ZERO = 0.13071E+00 :EFG002: EFG = -4.06486 *10**21 V / m**2 V20 TOT/SRF= -3.52027 0.01020 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 2.03243 0.00000 0.00000 2.03243 0.00000 0.00000 0.00000 2.03243 0.00000 0.00000 2.03243 0.00000 0.00000 0.00000 -4.06486 0.00000 0.00000 -4.06486 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 1784.857 0.000 0.000 1784.857 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.5488889E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.5488889E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4444126E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4444126E-03 :DEN : DENSITY INTEGRALS = -6223.970792 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.65938 0.65232 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.42730 -0.65938 -0.76792 v5,v5c,v5x 0.17309 0.65232 -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 0.07550 0.75344 -0.67794 v5,v5c,v5x 0.07550 0.75344 -0.67794 ------- FeSe.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5675 E(BOTTOM)= -3.605 E(TOP)= -3.530 LOCAL ORBITAL :E2_0001: E( 2)= 0.2350 E(BOTTOM)= -0.010 E(TOP)= 0.480 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Se :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= 0.3000 APW+lo :E2_0002: E( 2)= -3.1250 E(BOTTOM)= -3.160 E(TOP)= -3.090 LOCAL ORBITAL :E0_0002: E( 0)= -1.0100 E(BOTTOM)= -1.550 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 551LOs: 54 RKM= 7.99 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5712125 -3.5712125 -3.5627420 -3.5627420 -3.5592903 :EIG00006: -3.5574100 -3.1218192 -3.1217597 -3.1213050 -3.1212839 :EIG00011: -3.1209077 -3.1209077 -3.1208599 -3.1208599 -3.1202014 :EIG00016: -3.1201581 -0.6606437 -0.5692377 -0.0391416 0.0781760 :EIG00021: 0.0948282 0.0948282 0.1506153 0.1593469 0.1593469 :EIG00026: 0.2837600 0.2866417 0.3286419 0.3443343 0.3443343 :EIG00031: 0.3777148 0.4275817 0.5278132 0.5278132 0.5882067 :EIG00036: 0.7359693 0.7979996 0.8921315 0.8921315 0.9149503 :EIG00041: 1.2867373 1.3448648 1.3578119 1.3700107 1.3755072 :EIG00046: 1.3790260 1.3790260 1.4300702 1.4677919 1.4677919 :EIG00051: 1.5871099 1.5871099 1.6774655 1.7094478 1.8903208 :EIG00056: 1.9661922 ******************************************************** :KPT : NUMBER OF K-POINTS: 819 ------- FeSe.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00022: 22 0.082124 0.146907 2.00000000 :BAN00023: 23 0.100523 0.157926 2.00000000 :BAN00024: 24 0.121286 0.179340 2.00000000 :BAN00025: 25 0.156605 0.240080 2.00000000 :BAN00026: 26 0.201413 0.287556 2.00000000 :BAN00027: 27 0.222471 0.300044 2.00000000 :BAN00028: 28 0.224615 0.328642 2.00000000 :BAN00029: 29 0.268260 0.358279 1.92536463 :BAN00030: 30 0.268260 0.358279 1.86087939 :BAN00031: 31 0.305725 0.453915 0.11785632 :BAN00032: 32 0.305990 0.455148 0.09589966 :BAN00033: 33 0.392401 0.527813 0.00000000 :BAN00034: 34 0.392401 0.527813 0.00000000 :BAN00035: 35 0.588207 0.851703 0.00000000 :BAN00036: 36 0.695062 0.862308 0.00000000 :BAN00037: 37 0.771335 0.970692 0.00000000 Energy to separate low and high energystates: -0.08914 :NLDA : NUMBER OF ELECTRONS = 60.000 :FLDA : F E R M I - ENERGY = 0.82894 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 60.000 :FER : F E R M I - ENERGY = 0.42233 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.044504 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3851 6.4398 6.1753 0.0345 2.1286 4.3112 0.0000 1.3609 1.2203 1.2424 2.3516 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0624 -0.6212 6.0476 -3.5343 0.0564 -0.6157 0.0065 -0.7518 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3226 0.0523 0.3923 0.1027 6.1189 0.2525 0.0281 0.1457 :VZZ001: EFG INSIDE SPHERE 1 = 0.458995 UP TO R = 2.38000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.647202 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.4031 2.187710.0434 0.0107 0.7448 1.4429 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: 1.2991 -0.5904 0.0147 -0.6850 9.9819 -3.1210 0.0002 -2.7258 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.1040 0.0797 2.1730 0.0999 0.0615 0.2124 0.0105 0.2512 :VZZ002: EFG INSIDE SPHERE 2 = -4.244714 UP TO R = 2.11000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 60.000000 :SUM : SUM OF EIGENVALUES = -103.133565032 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 76.9710482078 = 26.1519977751 sum_i Sigma_oo(i)*n(i)/2= 81.7788422639 *n/2= 81.8103611166 :EORB -0.711365939154 ------- FeSe.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.460594693 Ry :2S 001: 2S -59.385567171 Ry :2PP001: 2P* -51.087642504 Ry :2P 001: 2P -50.170232338 Ry :3S 001: 3S -6.057457114 Ry 2.ATOM Se 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 1416.329 0.000 0.000 -1416.329 :1S 002: 1S -918.025120115 Ry :2S 002: 2S -117.290873456 Ry :2PP002: 2P* -105.138443402 Ry :2P 002: 2P -102.069065373 Ry :3S 002: 3S -14.904274733 Ry :3PP002: 3P* -10.748979965 Ry :3P 002: 3P -10.317433520 Ry ------- FeSe.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.823154 0.000000 14883.052074 14888.875228 :RTO002: 2 54.268253 0.000000 39112.288027 39166.556280 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 6.6165460 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0435712 :NTO002: TOTAL CHARGE IN SPHERE 2 = 31.6468042 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 120.00000 119.99730 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 6.6176259 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0449344 :OTO002: TOTAL CHARGE IN SPHERE 2 = 31.6462527 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 120.00000 120.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0010383 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0005434 :DIS : CHARGE DISTANCE ( 0.0010383 for atom 1 spin 1) 0.0007908 :BIG check (qbig,qrms,qtot) 0.346D-03 0.586D-03 0.791D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 8.77635 DISTAN 0.0002004 :CHARG: CLM CHARGE TOTAL 3.20592 DISTAN 0.0003071 :REDuction and DMIX in Broyd: 1.0984 0.2000 :INFO : Dynamic rescale 0.422D+01 :INFO : Number of Memory Steps 8 Skipping 149 :INFO : Reduction 2.3084 Expected 0.9537 Next 0.2320 All 2.4969 :INFO : Bounds 0.524D-01 0.200D+00 0.431D+00 0.524D-01 :DIRM : MEMORY 8/8 RESCALE 4.220 RED 2.308 PRED 0.954 NEXT 0.232 :INFO : DMIXM and Projections 0.524D-01 0.232D+00 :DIRP : |BROYD|= 0.426D-03 |PRATT|= 0.255D-03 ANGLE= 52.4 DEGREES :DIRB : |BROYD|= 0.149D-02 |PRATT|= 0.988D-03 ANGLE= 66.3 DEGREES MSEC1 MIXING SCHEME WITH 0.052 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 6.6177111 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0448731 :CTO002: TOTAL CHARGE IN SPHERE 2 = 31.6462713 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 120.00000 120.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14812.665385 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 368.528 0.000 0.000 368.528 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 368.528 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 368.528000000 partial forces ------- FeSe.scf0 -------- --------- :ITE674:674. ITERATION --------- :NATO : 2 INDEPENDEND AND 4 TOTAL ATOMS IN UNITCELL SUBSTANCE: FeSe LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.12881 7.12881 10.43450 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 530.28024 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 80 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.31329E+00 :EFG001: EFG = 0.44759 *10**21 V / m**2 V20 TOT/SRF= 0.38762 -0.05124 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.22379 0.00000 0.00000 -0.22379 0.00000 0.00000 0.00000 -0.22379 0.00000 0.00000 -0.22379 0.00000 0.00000 0.00000 0.44759 0.00000 0.00000 0.44759 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 Se VCOUL-ZERO = 0.13072E+00 :EFG002: EFG = -4.07291 *10**21 V / m**2 V20 TOT/SRF= -3.52724 0.01023 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 2.03645 0.00000 0.00000 2.03645 0.00000 0.00000 0.00000 2.03645 0.00000 0.00000 2.03645 0.00000 0.00000 0.00000 -4.07291 0.00000 0.00000 -4.07291 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 1785.441 0.000 0.000 1785.441 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.5491822E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.5491822E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4442887E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4442887E-03 :DEN : DENSITY INTEGRALS = -6223.969678 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.65947 0.65236 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.42738 -0.65947 -0.76790 v5,v5c,v5x 0.17313 0.65236 -0.47924 :VZERY:v0,v0c,v0x -0.69293 0.00000 -0.69293 v5,v5c,v5x -0.69293 0.00000 -0.69293 :VZERX:v0,v0c,v0x 0.07550 0.75344 -0.67795 v5,v5c,v5x 0.07550 0.75344 -0.67795 ------- FeSe.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5675 E(BOTTOM)= -3.605 E(TOP)= -3.530 LOCAL ORBITAL :E2_0001: E( 2)= 0.2350 E(BOTTOM)= -0.010 E(TOP)= 0.480 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Se :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= 0.3000 APW+lo :E2_0002: E( 2)= -3.1250 E(BOTTOM)= -3.160 E(TOP)= -3.090 LOCAL ORBITAL :E0_0002: E( 0)= -1.0100 E(BOTTOM)= -1.550 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 551LOs: 54 RKM= 7.99 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5712815 -3.5712815 -3.5628113 -3.5628113 -3.5592930 :EIG00006: -3.5574127 -3.1218040 -3.1217445 -3.1212898 -3.1212688 :EIG00011: -3.1208922 -3.1208922 -3.1208444 -3.1208444 -3.1201858 :EIG00016: -3.1201426 -0.6606404 -0.5692322 -0.0391459 0.0781359 :EIG00021: 0.0948139 0.0948139 0.1505487 0.1593421 0.1593421 :EIG00026: 0.2837507 0.2866372 0.3285676 0.3443121 0.3443121 :EIG00031: 0.3776407 0.4275859 0.5278096 0.5278096 0.5882037 :EIG00036: 0.7359417 0.7980061 0.8921215 0.8921215 0.9149677 :EIG00041: 1.2867485 1.3448751 1.3578193 1.3700148 1.3755093 :EIG00046: 1.3790111 1.3790111 1.4300744 1.4678035 1.4678035 :EIG00051: 1.5871192 1.5871192 1.6774555 1.7094498 1.8903123 :EIG00056: 1.9661798 ******************************************************** :KPT : NUMBER OF K-POINTS: 819 ------- FeSe.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00022: 22 0.082113 0.146896 2.00000000 :BAN00023: 23 0.100494 0.157861 2.00000000 :BAN00024: 24 0.121265 0.179330 2.00000000 :BAN00025: 25 0.156540 0.240026 2.00000000 :BAN00026: 26 0.201383 0.287546 2.00000000 :BAN00027: 27 0.222426 0.300044 2.00000000 :BAN00028: 28 0.224588 0.328568 2.00000000 :BAN00029: 29 0.268231 0.358257 1.92531601 :BAN00030: 30 0.268231 0.358257 1.86093617 :BAN00031: 31 0.305695 0.453900 0.11785033 :BAN00032: 32 0.305960 0.455134 0.09591199 :BAN00033: 33 0.392364 0.527810 0.00000000 :BAN00034: 34 0.392364 0.527810 0.00000000 :BAN00035: 35 0.588204 0.851701 0.00000000 :BAN00036: 36 0.695056 0.862309 0.00000000 :BAN00037: 37 0.771331 0.970682 0.00000000 Energy to separate low and high energystates: -0.08915 :NLDA : NUMBER OF ELECTRONS = 60.000 :FLDA : F E R M I - ENERGY = 0.82891 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 60.000 :FER : F E R M I - ENERGY = 0.42230 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.044769 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3851 6.4398 6.1756 0.0345 2.1286 4.3112 0.0000 1.3608 1.2206 1.2426 2.3516 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0624 -0.6212 6.0476 -3.5344 0.0564 -0.6157 0.0065 -0.7518 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3227 0.0523 0.3923 0.1027 6.1192 0.2524 0.0281 0.1457 :VZZ001: EFG INSIDE SPHERE 1 = 0.477320 UP TO R = 2.38000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.647060 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.4031 2.187610.0434 0.0107 0.7448 1.4428 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: 1.2991 -0.5904 0.0147 -0.6849 9.9819 -3.1210 0.0002 -2.7259 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.1040 0.0797 2.1729 0.0999 0.0615 0.2124 0.0105 0.2511 :VZZ002: EFG INSIDE SPHERE 2 = -4.242622 UP TO R = 2.11000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 60.000000 :SUM : SUM OF EIGENVALUES = -103.134350279 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 76.9710482078 = 26.1519977751 sum_i Sigma_oo(i)*n(i)/2= 81.7788422639 *n/2= 81.8103611166 :EORB -0.711365939154 ------- FeSe.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.460637829 Ry :2S 001: 2S -59.385614412 Ry :2PP001: 2P* -51.087689033 Ry :2P 001: 2P -50.170278927 Ry :3S 001: 3S -6.057504587 Ry 2.ATOM Se 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 1416.572 0.000 0.000 -1416.572 :1S 002: 1S -918.025087650 Ry :2S 002: 2S -117.290853060 Ry :2PP002: 2P* -105.138421354 Ry :2P 002: 2P -102.069043558 Ry :3S 002: 3S -14.904259221 Ry :3PP002: 3P* -10.748964329 Ry :3P 002: 3P -10.317417870 Ry ------- FeSe.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.823391 0.000000 14883.053090 14888.876481 :RTO002: 2 54.268325 0.000000 39112.288013 39166.556338 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 6.6162993 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0438363 :NTO002: TOTAL CHARGE IN SPHERE 2 = 31.6466624 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 120.00000 119.99730 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 6.6177111 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0448731 :OTO002: TOTAL CHARGE IN SPHERE 2 = 31.6462713 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 120.00000 120.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0007898 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0003963 :DIS : CHARGE DISTANCE ( 0.0007898 for atom 1 spin 1) 0.0005931 :BIG check (qbig,qrms,qtot) 0.263D-03 0.442D-03 0.593D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 8.77635 DISTAN 0.0001800 :CHARG: CLM CHARGE TOTAL 3.20593 DISTAN 0.0002709 :REDuction and DMIX in Broyd: 1.0988 0.2000 :INFO : Dynamic rescale 0.417D+01 :INFO : Number of Memory Steps 8 Skipping 150 :INFO : Reduction 0.8901 Expected 0.2320 Next 0.2523 All 0.8831 :INFO : Bounds 0.594D-01 0.200D+00 0.396D+00 0.594D-01 :DIRM : MEMORY 8/8 RESCALE 4.168 RED 0.890 PRED 0.232 NEXT 0.252 :INFO : DMIXM and Projections 0.594D-01 0.252D+00 :DIRP : |BROYD|= 0.132D-03 |PRATT|= 0.256D-03 ANGLE= 115.7 DEGREES :DIRB : |BROYD|= 0.355D-03 |PRATT|= 0.987D-03 ANGLE= 147.7 DEGREES MSEC1 MIXING SCHEME WITH 0.059 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 6.6177010 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0448940 :CTO002: TOTAL CHARGE IN SPHERE 2 = 31.6462555 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 120.00000 120.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14812.665443 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 368.869 0.000 0.000 368.869 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 0.000 368.869 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 368.869000000 partial forces ------- FeSe.scf0 -------- --------- :ITE675:675. ITERATION --------- :NATO : 2 INDEPENDEND AND 4 TOTAL ATOMS IN UNITCELL SUBSTANCE: FeSe LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.12881 7.12881 10.43450 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 530.28024 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 80 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.31329E+00 :EFG001: EFG = 0.44831 *10**21 V / m**2 V20 TOT/SRF= 0.38825 -0.05126 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.22415 0.00000 0.00000 -0.22415 0.00000 0.00000 0.00000 -0.22415 0.00000 0.00000 -0.22415 0.00000 0.00000 0.00000 0.44831 0.00000 0.00000 0.44831 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 Se VCOUL-ZERO = 0.13071E+00 :EFG002: EFG = -4.07270 *10**21 V / m**2 V20 TOT/SRF= -3.52706 0.01024 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 2.03635 0.00000 0.00000 2.03635 0.00000 0.00000 0.00000 2.03635 0.00000 0.00000 2.03635 0.00000 0.00000 0.00000 -4.07270 0.00000 0.00000 -4.07270 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 1785.659 0.000 0.000 1785.659 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.5492009E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.5492009E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4443140E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4443140E-03 :DEN : DENSITY INTEGRALS = -6223.969447 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.65947 0.65236 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.42737 -0.65947 -0.76790 v5,v5c,v5x 0.17313 0.65236 -0.47924 :VZERY:v0,v0c,v0x -0.69293 0.00000 -0.69293 v5,v5c,v5x -0.69293 0.00000 -0.69293 :VZERX:v0,v0c,v0x 0.07550 0.75344 -0.67794 v5,v5c,v5x 0.07550 0.75344 -0.67794 ------- FeSe.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5675 E(BOTTOM)= -3.605 E(TOP)= -3.530 LOCAL ORBITAL :E2_0001: E( 2)= 0.2350 E(BOTTOM)= -0.010 E(TOP)= 0.480 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Se :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= 0.3000 APW+lo :E2_0002: E( 2)= -3.1250 E(BOTTOM)= -3.160 E(TOP)= -3.090 LOCAL ORBITAL :E0_0002: E( 0)= -1.0100 E(BOTTOM)= -1.550 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 551LOs: 54 RKM= 7.99 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5712665 -3.5712665 -3.5627961 -3.5627961 -3.5592795 :EIG00006: -3.5573991 -3.1218195 -3.1217599 -3.1213053 -3.1212843 :EIG00011: -3.1209079 -3.1209079 -3.1208601 -3.1208601 -3.1202017 :EIG00016: -3.1201584 -0.6606467 -0.5692393 -0.0391480 0.0781394 :EIG00021: 0.0948172 0.0948172 0.1505584 0.1593407 0.1593407 :EIG00026: 0.2837611 0.2866455 0.3285810 0.3443206 0.3443206 :EIG00031: 0.3776539 0.4275839 0.5278118 0.5278118 0.5882001 :EIG00036: 0.7359441 0.7980075 0.8921199 0.8921199 0.9149672 :EIG00041: 1.2867472 1.3448750 1.3578154 1.3700136 1.3755085 :EIG00046: 1.3790102 1.3790102 1.4300709 1.4678012 1.4678012 :EIG00051: 1.5871169 1.5871169 1.6774537 1.7094484 1.8903082 :EIG00056: 1.9661815 ******************************************************** :KPT : NUMBER OF K-POINTS: 819 ------- FeSe.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00022: 22 0.082115 0.146895 2.00000000 :BAN00023: 23 0.100496 0.157871 2.00000000 :BAN00024: 24 0.121267 0.179330 2.00000000 :BAN00025: 25 0.156550 0.240036 2.00000000 :BAN00026: 26 0.201392 0.287557 2.00000000 :BAN00027: 27 0.222433 0.300051 2.00000000 :BAN00028: 28 0.224595 0.328581 2.00000000 :BAN00029: 29 0.268242 0.358265 1.92531927 :BAN00030: 30 0.268242 0.358265 1.86091932 :BAN00031: 31 0.305707 0.453904 0.11784849 :BAN00032: 32 0.305972 0.455138 0.09591291 :BAN00033: 33 0.392375 0.527812 0.00000000 :BAN00034: 34 0.392375 0.527812 0.00000000 :BAN00035: 35 0.588200 0.851699 0.00000000 :BAN00036: 36 0.695058 0.862308 0.00000000 :BAN00037: 37 0.771332 0.970682 0.00000000 Energy to separate low and high energystates: -0.08915 :NLDA : NUMBER OF ELECTRONS = 60.000 :FLDA : F E R M I - ENERGY = 0.82891 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 60.000 :FER : F E R M I - ENERGY = 0.42231 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.044685 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3851 6.4398 6.1755 0.0345 2.1286 4.3112 0.0000 1.3608 1.2206 1.2426 2.3515 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0624 -0.6212 6.0476 -3.5344 0.0564 -0.6157 0.0065 -0.7518 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3227 0.0523 0.3923 0.1027 6.1191 0.2525 0.0281 0.1457 :VZZ001: EFG INSIDE SPHERE 1 = 0.476938 UP TO R = 2.38000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.647111 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.4031 2.187610.0434 0.0107 0.7448 1.4428 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: 1.2991 -0.5904 0.0147 -0.6850 9.9819 -3.1210 0.0002 -2.7259 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.1040 0.0797 2.1729 0.0999 0.0615 0.2124 0.0105 0.2511 :VZZ002: EFG INSIDE SPHERE 2 = -4.243141 UP TO R = 2.11000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 60.000000 :SUM : SUM OF EIGENVALUES = -103.134404699 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 76.9710482078 = 26.1519977751 sum_i Sigma_oo(i)*n(i)/2= 81.7788422639 *n/2= 81.8103611166 :EORB -0.711365939154 ------- FeSe.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.460615812 Ry :2S 001: 2S -59.385592541 Ry :2PP001: 2P* -51.087667036 Ry :2P 001: 2P -50.170256944 Ry :3S 001: 3S -6.057489314 Ry 2.ATOM Se 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 1416.705 0.000 0.000 -1416.705 :1S 002: 1S -918.025109061 Ry :2S 002: 2S -117.290872706 Ry :2PP002: 2P* -105.138441294 Ry :2P 002: 2P -102.069063455 Ry :3S 002: 3S -14.904275271 Ry :3PP002: 3P* -10.748980330 Ry :3P 002: 3P -10.317433785 Ry ------- FeSe.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.823355 0.000000 14883.052868 14888.876223 :RTO002: 2 54.268524 0.000000 39112.288228 39166.556752 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 6.6163659 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0437520 :NTO002: TOTAL CHARGE IN SPHERE 2 = 31.6467134 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 120.00000 119.99730 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 6.6177010 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0448940 :OTO002: TOTAL CHARGE IN SPHERE 2 = 31.6462555 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 120.00000 120.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0008774 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0004502 :DIS : CHARGE DISTANCE ( 0.0008774 for atom 1 spin 1) 0.0006638 :BIG check (qbig,qrms,qtot) 0.292D-03 0.493D-03 0.664D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 8.77629 DISTAN 0.0001843 :CHARG: CLM CHARGE TOTAL 3.20593 DISTAN 0.0002840 :REDuction and DMIX in Broyd: 1.0987 0.2000 :INFO : Dynamic rescale 0.412D+01 :INFO : Number of Memory Steps 8 Skipping 151 :INFO : Reduction 1.0364 Expected 0.2523 Next 0.1973 All 1.0470 :INFO : Bounds 0.567D-01 0.200D+00 0.507D+00 0.567D-01 :DIRM : MEMORY 8/8 RESCALE 4.124 RED 1.036 PRED 0.252 NEXT 0.197 :INFO : DMIXM and Projections 0.567D-01 0.197D+00 :DIRP : |BROYD|= 0.747D-03 |PRATT|= 0.248D-03 ANGLE= 124.7 DEGREES :DIRB : |BROYD|= 0.244D-02 |PRATT|= 0.986D-03 ANGLE= 142.2 DEGREES MSEC1 MIXING SCHEME WITH 0.057 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 6.6177028 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0449629 :CTO002: TOTAL CHARGE IN SPHERE 2 = 31.6461857 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 120.00000 120.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14812.665425 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 368.954 0.000 0.000 368.954 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 368.954 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 368.954000000 partial forces ------- FeSe.scf0 -------- --------- :ITE676:676. ITERATION --------- :NATO : 2 INDEPENDEND AND 4 TOTAL ATOMS IN UNITCELL SUBSTANCE: FeSe LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.12881 7.12881 10.43450 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 530.28024 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 80 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.31327E+00 :EFG001: EFG = 0.45477 *10**21 V / m**2 V20 TOT/SRF= 0.39384 -0.05133 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.22739 0.00000 0.00000 -0.22739 0.00000 0.00000 0.00000 -0.22739 0.00000 0.00000 -0.22739 0.00000 0.00000 0.00000 0.45477 0.00000 0.00000 0.45477 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 Se VCOUL-ZERO = 0.13069E+00 :EFG002: EFG = -4.06901 *10**21 V / m**2 V20 TOT/SRF= -3.52387 0.01028 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 2.03451 0.00000 0.00000 2.03451 0.00000 0.00000 0.00000 2.03451 0.00000 0.00000 2.03451 0.00000 0.00000 0.00000 -4.06901 0.00000 0.00000 -4.06901 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 1786.801 0.000 0.000 1786.801 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.5494278E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.5494278E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4444710E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4444710E-03 :DEN : DENSITY INTEGRALS = -6223.966117 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.65945 0.65236 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.42733 -0.65945 -0.76788 v5,v5c,v5x 0.17312 0.65236 -0.47924 :VZERY:v0,v0c,v0x -0.69293 0.00000 -0.69293 v5,v5c,v5x -0.69293 0.00000 -0.69293 :VZERX:v0,v0c,v0x 0.07549 0.75342 -0.67794 v5,v5c,v5x 0.07549 0.75342 -0.67794 ------- FeSe.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5675 E(BOTTOM)= -3.605 E(TOP)= -3.530 LOCAL ORBITAL :E2_0001: E( 2)= 0.2350 E(BOTTOM)= -0.010 E(TOP)= 0.480 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Se :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= 0.3000 APW+lo :E2_0002: E( 2)= -3.1250 E(BOTTOM)= -3.160 E(TOP)= -3.090 LOCAL ORBITAL :E0_0002: E( 0)= -1.0100 E(BOTTOM)= -1.550 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 551LOs: 54 RKM= 7.99 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5712469 -3.5712469 -3.5627763 -3.5627763 -3.5592794 :EIG00006: -3.5573991 -3.1218759 -3.1218163 -3.1213621 -3.1213411 :EIG00011: -3.1209668 -3.1209668 -3.1209190 -3.1209190 -3.1202613 :EIG00016: -3.1202180 -0.6606745 -0.5692705 -0.0391639 0.0781368 :EIG00021: 0.0948090 0.0948090 0.1505674 0.1593244 0.1593244 :EIG00026: 0.2837654 0.2866462 0.3286013 0.3443227 0.3443227 :EIG00031: 0.3776693 0.4275707 0.5278014 0.5278014 0.5881819 :EIG00036: 0.7359390 0.7980011 0.8921089 0.8921089 0.9149618 :EIG00041: 1.2867369 1.3448717 1.3577970 1.3700045 1.3755031 :EIG00046: 1.3789999 1.3789999 1.4300560 1.4677898 1.4677898 :EIG00051: 1.5871032 1.5871032 1.6774401 1.7094373 1.8902874 :EIG00056: 1.9661772 ******************************************************** :KPT : NUMBER OF K-POINTS: 819 ------- FeSe.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00022: 22 0.082106 0.146883 2.00000000 :BAN00023: 23 0.100491 0.157879 2.00000000 :BAN00024: 24 0.121258 0.179315 2.00000000 :BAN00025: 25 0.156559 0.240044 2.00000000 :BAN00026: 26 0.201396 0.287561 2.00000000 :BAN00027: 27 0.222435 0.300050 2.00000000 :BAN00028: 28 0.224596 0.328601 2.00000000 :BAN00029: 29 0.268247 0.358265 1.92533916 :BAN00030: 30 0.268247 0.358265 1.86091116 :BAN00031: 31 0.305713 0.453901 0.11784463 :BAN00032: 32 0.305978 0.455134 0.09590922 :BAN00033: 33 0.392380 0.527801 0.00000000 :BAN00034: 34 0.392380 0.527801 0.00000000 :BAN00035: 35 0.588182 0.851684 0.00000000 :BAN00036: 36 0.695050 0.862301 0.00000000 :BAN00037: 37 0.771328 0.970673 0.00000000 Energy to separate low and high energystates: -0.08916 :NLDA : NUMBER OF ELECTRONS = 60.000 :FLDA : F E R M I - ENERGY = 0.82892 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 60.000 :FER : F E R M I - ENERGY = 0.42231 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.044539 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3851 6.4399 6.1753 0.0345 2.1286 4.3112 0.0000 1.3608 1.2205 1.2425 2.3515 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0624 -0.6213 6.0476 -3.5344 0.0564 -0.6157 0.0065 -0.7518 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3226 0.0522 0.3923 0.1027 6.1189 0.2525 0.0281 0.1457 :VZZ001: EFG INSIDE SPHERE 1 = 0.471047 UP TO R = 2.38000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.647229 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.4031 2.187710.0434 0.0107 0.7448 1.4429 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: 1.2991 -0.5904 0.0147 -0.6850 9.9819 -3.1211 0.0002 -2.7260 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.1040 0.0797 2.1730 0.0999 0.0615 0.2124 0.0105 0.2511 :VZZ002: EFG INSIDE SPHERE 2 = -4.244318 UP TO R = 2.11000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 60.000000 :SUM : SUM OF EIGENVALUES = -103.135611890 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 76.9710482078 = 26.1519977751 sum_i Sigma_oo(i)*n(i)/2= 81.7788422639 *n/2= 81.8103611166 :EORB -0.711365939154 ------- FeSe.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.460621609 Ry :2S 001: 2S -59.385587822 Ry :2PP001: 2P* -51.087663678 Ry :2P 001: 2P -50.170253467 Ry :3S 001: 3S -6.057475444 Ry 2.ATOM Se 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 1417.390 0.000 0.000 -1417.390 :1S 002: 1S -918.025172158 Ry :2S 002: 2S -117.290933854 Ry :2PP002: 2P* -105.138502607 Ry :2P 002: 2P -102.069124738 Ry :3S 002: 3S -14.904334805 Ry :3PP002: 3P* -10.749039657 Ry :3P 002: 3P -10.317492989 Ry ------- FeSe.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.823242 0.000000 14883.052937 14888.876178 :RTO002: 2 54.269356 0.000000 39112.288831 39166.558187 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 6.6164207 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0436061 :NTO002: TOTAL CHARGE IN SPHERE 2 = 31.6468319 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 120.00000 119.99730 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 6.6177028 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0449629 :OTO002: TOTAL CHARGE IN SPHERE 2 = 31.6461857 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 120.00000 120.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0010329 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0006023 :DIS : CHARGE DISTANCE ( 0.0010329 for atom 1 spin 1) 0.0008176 :BIG check (qbig,qrms,qtot) 0.344D-03 0.598D-03 0.818D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 8.77607 DISTAN 0.0002096 :CHARG: CLM CHARGE TOTAL 3.20593 DISTAN 0.0003320 :REDuction and DMIX in Broyd: 1.0984 0.2000 :INFO : Dynamic rescale 0.409D+01 :INFO : Number of Memory Steps 8 Skipping 152 :INFO : Reduction 1.1530 Expected 0.1973 Next 0.1457 All 1.1667 :INFO : Bounds 0.486D-01 0.200D+00 0.686D+00 0.486D-01 :DIRM : MEMORY 8/8 RESCALE 4.087 RED 1.153 PRED 0.197 NEXT 0.146 :INFO : DMIXM and Projections 0.486D-01 0.146D+00 :DIRP : |BROYD|= 0.129D-02 |PRATT|= 0.240D-03 ANGLE= 139.8 DEGREES :DIRB : |BROYD|= 0.455D-02 |PRATT|= 0.986D-03 ANGLE= 145.2 DEGREES MSEC1 MIXING SCHEME WITH 0.049 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 6.6176785 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0450823 :CTO002: TOTAL CHARGE IN SPHERE 2 = 31.6460785 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 120.00000 120.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14812.665391 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 369.411 0.000 0.000 369.411 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 0.000 369.411 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 369.411000000 partial forces ------- FeSe.scf0 -------- --------- :ITE677:677. ITERATION --------- :NATO : 2 INDEPENDEND AND 4 TOTAL ATOMS IN UNITCELL SUBSTANCE: FeSe LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.12881 7.12881 10.43450 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 530.28024 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 80 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.31326E+00 :EFG001: EFG = 0.46724 *10**21 V / m**2 V20 TOT/SRF= 0.40465 -0.05140 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.23362 0.00000 0.00000 -0.23362 0.00000 0.00000 0.00000 -0.23362 0.00000 0.00000 -0.23362 0.00000 0.00000 0.00000 0.46724 0.00000 0.00000 0.46724 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 Se VCOUL-ZERO = 0.13065E+00 :EFG002: EFG = -4.05771 *10**21 V / m**2 V20 TOT/SRF= -3.51408 0.01034 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 2.02885 0.00000 0.00000 2.02885 0.00000 0.00000 0.00000 2.02885 0.00000 0.00000 2.02885 0.00000 0.00000 0.00000 -4.05771 0.00000 0.00000 -4.05771 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 1788.002 0.000 0.000 1788.002 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.5497653E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.5497653E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4447644E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4447644E-03 :DEN : DENSITY INTEGRALS = -6223.961961 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.65939 0.65234 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.42726 -0.65939 -0.76787 v5,v5c,v5x 0.17311 0.65234 -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 0.07547 0.75339 -0.67792 v5,v5c,v5x 0.07547 0.75339 -0.67792 ------- FeSe.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5675 E(BOTTOM)= -3.605 E(TOP)= -3.530 LOCAL ORBITAL :E2_0001: E( 2)= 0.2350 E(BOTTOM)= -0.010 E(TOP)= 0.480 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Se :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= 0.3000 APW+lo :E2_0002: E( 2)= -3.1250 E(BOTTOM)= -3.160 E(TOP)= -3.090 LOCAL ORBITAL :E0_0002: E( 0)= -1.0100 E(BOTTOM)= -1.550 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 551LOs: 54 RKM= 7.99 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5712038 -3.5712038 -3.5627329 -3.5627329 -3.5592794 :EIG00006: -3.5573991 -3.1219533 -3.1218937 -3.1214401 -3.1214191 :EIG00011: -3.1210489 -3.1210489 -3.1210011 -3.1210011 -3.1203448 :EIG00016: -3.1203015 -0.6607149 -0.5693165 -0.0391866 0.0781435 :EIG00021: 0.0948014 0.0948014 0.1505961 0.1593022 0.1593022 :EIG00026: 0.2837747 0.2866479 0.3286490 0.3443306 0.3443306 :EIG00031: 0.3777068 0.4275472 0.5277857 0.5277857 0.5881566 :EIG00036: 0.7359387 0.7979906 0.8920954 0.8920954 0.9149511 :EIG00041: 1.2867168 1.3448625 1.3577685 1.3699888 1.3754934 :EIG00046: 1.3789901 1.3789901 1.4300341 1.4677687 1.4677687 :EIG00051: 1.5870782 1.5870782 1.6774189 1.7094218 1.8902576 :EIG00056: 1.9661717 ******************************************************** :KPT : NUMBER OF K-POINTS: 819 ------- FeSe.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00022: 22 0.082097 0.146868 2.00000000 :BAN00023: 23 0.100491 0.157907 2.00000000 :BAN00024: 24 0.121251 0.179296 2.00000000 :BAN00025: 25 0.156586 0.240069 2.00000000 :BAN00026: 26 0.201408 0.287571 2.00000000 :BAN00027: 27 0.222448 0.300048 2.00000000 :BAN00028: 28 0.224605 0.328649 2.00000000 :BAN00029: 29 0.268263 0.358270 1.92537789 :BAN00030: 30 0.268263 0.358270 1.86088562 :BAN00031: 31 0.305728 0.453898 0.11783814 :BAN00032: 32 0.305993 0.455130 0.09589835 :BAN00033: 33 0.392396 0.527786 0.00000000 :BAN00034: 34 0.392396 0.527786 0.00000000 :BAN00035: 35 0.588157 0.851664 0.00000000 :BAN00036: 36 0.695038 0.862289 0.00000000 :BAN00037: 37 0.771322 0.970661 0.00000000 Energy to separate low and high energystates: -0.08919 :NLDA : NUMBER OF ELECTRONS = 60.000 :FLDA : F E R M I - ENERGY = 0.82894 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 60.000 :FER : F E R M I - ENERGY = 0.42233 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.044258 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3851 6.4399 6.1751 0.0345 2.1286 4.3112 0.0000 1.3609 1.2203 1.2424 2.3515 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0624 -0.6213 6.0476 -3.5343 0.0564 -0.6158 0.0065 -0.7519 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3226 0.0522 0.3923 0.1026 6.1187 0.2525 0.0281 0.1457 :VZZ001: EFG INSIDE SPHERE 1 = 0.458334 UP TO R = 2.38000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.647440 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.4031 2.187910.0434 0.0107 0.7449 1.4430 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: 1.2991 -0.5905 0.0147 -0.6850 9.9819 -3.1211 0.0002 -2.7261 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.1040 0.0797 2.1732 0.0999 0.0615 0.2124 0.0105 0.2512 :VZZ002: EFG INSIDE SPHERE 2 = -4.246912 UP TO R = 2.11000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 60.000000 :SUM : SUM OF EIGENVALUES = -103.137042481 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 76.9710482078 = 26.1519977751 sum_i Sigma_oo(i)*n(i)/2= 81.7788422639 *n/2= 81.8103611166 :EORB -0.711365939154 ------- FeSe.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.460636282 Ry :2S 001: 2S -59.385581926 Ry :2PP001: 2P* -51.087660585 Ry :2P 001: 2P -50.170250126 Ry :3S 001: 3S -6.057445822 Ry 2.ATOM Se 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 1418.144 0.000 0.000 -1418.144 :1S 002: 1S -918.025247029 Ry :2S 002: 2S -117.291007038 Ry :2PP002: 2P* -105.138575567 Ry :2P 002: 2P -102.069197718 Ry :3S 002: 3S -14.904417173 Ry :3PP002: 3P* -10.749121793 Ry :3P 002: 3P -10.317575194 Ry ------- FeSe.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.822979 0.000000 14883.053105 14888.876084 :RTO002: 2 54.270472 0.000000 39112.289417 39166.559889 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 6.6165629 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0433246 :NTO002: TOTAL CHARGE IN SPHERE 2 = 31.6470423 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 120.00000 119.99730 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 6.6176785 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0450823 :OTO002: TOTAL CHARGE IN SPHERE 2 = 31.6460785 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 120.00000 120.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0013225 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0008733 :DIS : CHARGE DISTANCE ( 0.0013225 for atom 1 spin 1) 0.0010979 :BIG check (qbig,qrms,qtot) 0.441D-03 0.792D-03 0.110D-02 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 8.77574 DISTAN 0.0002678 :CHARG: CLM CHARGE TOTAL 3.20593 DISTAN 0.0004238 :REDuction and DMIX in Broyd: 1.0978 0.2000 :INFO : Dynamic rescale 0.405D+01 :INFO : Number of Memory Steps 8 Skipping 153 :INFO : Reduction 1.2774 Expected 0.1457 Next 0.1134 All 1.2767 :INFO : Bounds 0.381D-01 0.200D+00 0.881D+00 0.381D-01 :DIRM : MEMORY 8/8 RESCALE 4.052 RED 1.277 PRED 0.146 NEXT 0.113 :INFO : DMIXM and Projections 0.381D-01 0.113D+00 :DIRP : |BROYD|= 0.199D-03 |PRATT|= 0.238D-03 ANGLE= 28.4 DEGREES :DIRB : |BROYD|= 0.766D-03 |PRATT|= 0.985D-03 ANGLE= 32.7 DEGREES MSEC1 MIXING SCHEME WITH 0.038 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 6.6176848 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0450650 :CTO002: TOTAL CHARGE IN SPHERE 2 = 31.6460926 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 120.00000 120.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14812.665327 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 369.858 0.000 0.000 369.858 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 369.858 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 369.858000000 partial forces ------- FeSe.scf0 -------- --------- :ITE678:678. ITERATION --------- :NATO : 2 INDEPENDEND AND 4 TOTAL ATOMS IN UNITCELL SUBSTANCE: FeSe LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.12881 7.12881 10.43450 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 530.28024 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 80 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.31326E+00 :EFG001: EFG = 0.46526 *10**21 V / m**2 V20 TOT/SRF= 0.40293 -0.05140 V22 TOT/SRF= 0.00000 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 0.46526 0.00000 0.00000 0.46526 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 Se VCOUL-ZERO = 0.13066E+00 :EFG002: EFG = -4.06014 *10**21 V / m**2 V20 TOT/SRF= -3.51618 0.01033 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 2.03007 0.00000 0.00000 2.03007 0.00000 0.00000 0.00000 2.03007 0.00000 0.00000 2.03007 0.00000 0.00000 0.00000 -4.06014 0.00000 0.00000 -4.06014 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 1787.966 0.000 0.000 1787.966 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.5497056E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.5497056E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4447177E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4447177E-03 :DEN : DENSITY INTEGRALS = -6223.962172 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.65941 0.65234 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.42727 -0.65941 -0.76787 v5,v5c,v5x 0.17311 0.65234 -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 0.07547 0.75340 -0.67792 v5,v5c,v5x 0.07547 0.75340 -0.67792 ------- FeSe.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5675 E(BOTTOM)= -3.605 E(TOP)= -3.530 LOCAL ORBITAL :E2_0001: E( 2)= 0.2350 E(BOTTOM)= -0.010 E(TOP)= 0.480 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Se :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= 0.3000 APW+lo :E2_0002: E( 2)= -3.1250 E(BOTTOM)= -3.160 E(TOP)= -3.090 LOCAL ORBITAL :E0_0002: E( 0)= -1.0100 E(BOTTOM)= -1.550 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 551LOs: 54 RKM= 7.99 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5712134 -3.5712134 -3.5627426 -3.5627426 -3.5592813 :EIG00006: -3.5574010 -3.1219453 -3.1218858 -3.1214321 -3.1214110 :EIG00011: -3.1210401 -3.1210401 -3.1209924 -3.1209924 -3.1203358 :EIG00016: -3.1202925 -0.6607104 -0.5693111 -0.0391844 0.0781399 :EIG00021: 0.0948006 0.0948006 0.1505886 0.1593040 0.1593040 :EIG00026: 0.2837715 0.2866463 0.3286384 0.3443275 0.3443275 :EIG00031: 0.3776980 0.4275505 0.5277869 0.5277869 0.5881592 :EIG00036: 0.7359367 0.7979914 0.8920962 0.8920962 0.9149523 :EIG00041: 1.2867197 1.3448641 1.3577719 1.3699907 1.3754946 :EIG00046: 1.3789898 1.3789898 1.4300365 1.4677718 1.4677718 :EIG00051: 1.5870818 1.5870818 1.6774218 1.7094230 1.8902611 :EIG00056: 1.9661716 ******************************************************** :KPT : NUMBER OF K-POINTS: 819 ------- FeSe.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00022: 22 0.082096 0.146868 2.00000000 :BAN00023: 23 0.100489 0.157900 2.00000000 :BAN00024: 24 0.121250 0.179297 2.00000000 :BAN00025: 25 0.156579 0.240062 2.00000000 :BAN00026: 26 0.201404 0.287568 2.00000000 :BAN00027: 27 0.222443 0.300047 2.00000000 :BAN00028: 28 0.224601 0.328638 2.00000000 :BAN00029: 29 0.268258 0.358267 1.92537059 :BAN00030: 30 0.268258 0.358267 1.86089140 :BAN00031: 31 0.305723 0.453897 0.11783821 :BAN00032: 32 0.305988 0.455129 0.09589980 :BAN00033: 33 0.392391 0.527787 0.00000000 :BAN00034: 34 0.392391 0.527787 0.00000000 :BAN00035: 35 0.588159 0.851666 0.00000000 :BAN00036: 36 0.695039 0.862290 0.00000000 :BAN00037: 37 0.771322 0.970662 0.00000000 Energy to separate low and high energystates: -0.08918 :NLDA : NUMBER OF ELECTRONS = 60.000 :FLDA : F E R M I - ENERGY = 0.82893 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 60.000 :FER : F E R M I - ENERGY = 0.42232 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.044311 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3851 6.4399 6.1751 0.0345 2.1286 4.3112 0.0000 1.3609 1.2203 1.2424 2.3515 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0624 -0.6213 6.0476 -3.5343 0.0564 -0.6158 0.0065 -0.7519 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3226 0.0522 0.3923 0.1026 6.1187 0.2525 0.0281 0.1457 :VZZ001: EFG INSIDE SPHERE 1 = 0.460571 UP TO R = 2.38000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.647404 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.4031 2.187910.0434 0.0107 0.7449 1.4430 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: 1.2991 -0.5905 0.0147 -0.6850 9.9819 -3.1211 0.0002 -2.7261 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.1040 0.0797 2.1731 0.0999 0.0615 0.2124 0.0105 0.2512 :VZZ002: EFG INSIDE SPHERE 2 = -4.246393 UP TO R = 2.11000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 60.000000 :SUM : SUM OF EIGENVALUES = -103.136986303 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 76.9710482078 = 26.1519977751 sum_i Sigma_oo(i)*n(i)/2= 81.7788422639 *n/2= 81.8103611166 :EORB -0.711365939154 ------- FeSe.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.460636893 Ry :2S 001: 2S -59.385585525 Ry :2PP001: 2P* -51.087663778 Ry :2P 001: 2P -50.170253355 Ry :3S 001: 3S -6.057452994 Ry 2.ATOM Se 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 1418.113 0.000 0.000 -1418.113 :1S 002: 1S -918.025242911 Ry :2S 002: 2S -117.291002393 Ry :2PP002: 2P* -105.138571121 Ry :2P 002: 2P -102.069193245 Ry :3S 002: 3S -14.904408544 Ry :3PP002: 3P* -10.749113181 Ry :3P 002: 3P -10.317566518 Ry ------- FeSe.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.823031 0.000000 14883.053055 14888.876087 :RTO002: 2 54.270354 0.000000 39112.289420 39166.559775 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 6.6165271 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0433782 :NTO002: TOTAL CHARGE IN SPHERE 2 = 31.6470066 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 120.00000 119.99730 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 6.6176848 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0450650 :OTO002: TOTAL CHARGE IN SPHERE 2 = 31.6460926 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 120.00000 120.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0012707 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0008290 :DIS : CHARGE DISTANCE ( 0.0012707 for atom 1 spin 1) 0.0010499 :BIG check (qbig,qrms,qtot) 0.424D-03 0.759D-03 0.105D-02 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 8.77577 DISTAN 0.0002578 :CHARG: CLM CHARGE TOTAL 3.20593 DISTAN 0.0004077 :REDuction and DMIX in Broyd: 1.0979 0.2000 :INFO : Dynamic rescale 0.402D+01 :INFO : Number of Memory Steps 8 Skipping 154 :INFO : Reduction 0.9624 Expected 0.1134 Next 0.1138 All 0.9622 :INFO : Bounds 0.396D-01 0.200D+00 0.879D+00 0.396D-01 :DIRM : MEMORY 8/8 RESCALE 4.017 RED 0.962 PRED 0.113 NEXT 0.114 :INFO : DMIXM and Projections 0.396D-01 0.114D+00 :DIRP : |BROYD|= 0.132D-03 |PRATT|= 0.236D-03 ANGLE= 134.7 DEGREES :DIRB : |BROYD|= 0.551D-03 |PRATT|= 0.985D-03 ANGLE= 143.8 DEGREES MSEC1 MIXING SCHEME WITH 0.040 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 6.6176888 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0450696 :CTO002: TOTAL CHARGE IN SPHERE 2 = 31.6460859 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 120.00000 120.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14812.665339 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 369.853 0.000 0.000 369.853 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 369.853 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 369.853000000 partial forces ------- FeSe.scf0 -------- --------- :ITE679:679. ITERATION --------- :NATO : 2 INDEPENDEND AND 4 TOTAL ATOMS IN UNITCELL SUBSTANCE: FeSe LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.12881 7.12881 10.43450 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 530.28024 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 80 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.31326E+00 :EFG001: EFG = 0.46630 *10**21 V / m**2 V20 TOT/SRF= 0.40383 -0.05140 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.23315 0.00000 0.00000 -0.23315 0.00000 0.00000 0.00000 -0.23315 0.00000 0.00000 -0.23315 0.00000 0.00000 0.00000 0.46630 0.00000 0.00000 0.46630 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 Se VCOUL-ZERO = 0.13066E+00 :EFG002: EFG = -4.05864 *10**21 V / m**2 V20 TOT/SRF= -3.51488 0.01033 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 2.02932 0.00000 0.00000 2.02932 0.00000 0.00000 0.00000 2.02932 0.00000 0.00000 2.02932 0.00000 0.00000 0.00000 -4.05864 0.00000 0.00000 -4.05864 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 1787.872 0.000 0.000 1787.872 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.5498012E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.5498012E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4447423E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4447423E-03 :DEN : DENSITY INTEGRALS = -6223.962590 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.65940 0.65234 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.42727 -0.65940 -0.76787 v5,v5c,v5x 0.17311 0.65234 -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 0.07547 0.75340 -0.67792 v5,v5c,v5x 0.07547 0.75340 -0.67792 ------- FeSe.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5675 E(BOTTOM)= -3.605 E(TOP)= -3.530 LOCAL ORBITAL :E2_0001: E( 2)= 0.2350 E(BOTTOM)= -0.010 E(TOP)= 0.480 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Se :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= 0.3000 APW+lo :E2_0002: E( 2)= -3.1250 E(BOTTOM)= -3.160 E(TOP)= -3.090 LOCAL ORBITAL :E0_0002: E( 0)= -1.0100 E(BOTTOM)= -1.550 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 551LOs: 54 RKM= 7.99 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5712043 -3.5712043 -3.5627334 -3.5627334 -3.5592771 :EIG00006: -3.5573967 -3.1219460 -3.1218865 -3.1214328 -3.1214117 :EIG00011: -3.1210413 -3.1210413 -3.1209935 -3.1209935 -3.1203372 :EIG00016: -3.1202939 -0.6607111 -0.5693123 -0.0391839 0.0781446 :EIG00021: 0.0948035 0.0948035 0.1505961 0.1593050 0.1593050 :EIG00026: 0.2837761 0.2866497 0.3286481 0.3443320 0.3443320 :EIG00031: 0.3777064 0.4275499 0.5277883 0.5277883 0.5881592 :EIG00036: 0.7359401 0.7979929 0.8920974 0.8920974 0.9149535 :EIG00041: 1.2867195 1.3448643 1.3577716 1.3699912 1.3754952 :EIG00046: 1.3789920 1.3789920 1.4300368 1.4677713 1.4677713 :EIG00051: 1.5870809 1.5870809 1.6774198 1.7094243 1.8902597 :EIG00056: 1.9661736 ******************************************************** :KPT : NUMBER OF K-POINTS: 819 ------- FeSe.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00022: 22 0.082099 0.146870 2.00000000 :BAN00023: 23 0.100492 0.157907 2.00000000 :BAN00024: 24 0.121253 0.179298 2.00000000 :BAN00025: 25 0.156586 0.240069 2.00000000 :BAN00026: 26 0.201409 0.287572 2.00000000 :BAN00027: 27 0.222449 0.300050 2.00000000 :BAN00028: 28 0.224606 0.328648 2.00000000 :BAN00029: 29 0.268264 0.358271 1.92537572 :BAN00030: 30 0.268264 0.358271 1.86088672 :BAN00031: 31 0.305729 0.453900 0.11783844 :BAN00032: 32 0.305994 0.455132 0.09589912 :BAN00033: 33 0.392396 0.527788 0.00000000 :BAN00034: 34 0.392396 0.527788 0.00000000 :BAN00035: 35 0.588159 0.851667 0.00000000 :BAN00036: 36 0.695040 0.862291 0.00000000 :BAN00037: 37 0.771323 0.970663 0.00000000 Energy to separate low and high energystates: -0.08918 :NLDA : NUMBER OF ELECTRONS = 60.000 :FLDA : F E R M I - ENERGY = 0.82894 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 60.000 :FER : F E R M I - ENERGY = 0.42233 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.044271 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3851 6.4399 6.1751 0.0345 2.1286 4.3112 0.0000 1.3609 1.2203 1.2424 2.3515 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0624 -0.6213 6.0476 -3.5343 0.0564 -0.6158 0.0065 -0.7519 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3226 0.0522 0.3923 0.1026 6.1187 0.2525 0.0281 0.1457 :VZZ001: EFG INSIDE SPHERE 1 = 0.459190 UP TO R = 2.38000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.647428 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.4031 2.187910.0434 0.0107 0.7449 1.4430 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: 1.2991 -0.5905 0.0147 -0.6850 9.9819 -3.1211 0.0002 -2.7261 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.1040 0.0797 2.1732 0.0999 0.0615 0.2124 0.0105 0.2512 :VZZ002: EFG INSIDE SPHERE 2 = -4.246760 UP TO R = 2.11000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 60.000000 :SUM : SUM OF EIGENVALUES = -103.136832851 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 76.9710482078 = 26.1519977751 sum_i Sigma_oo(i)*n(i)/2= 81.7788422639 *n/2= 81.8103611166 :EORB -0.711365939154 ------- FeSe.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.460629513 Ry :2S 001: 2S -59.385577629 Ry :2PP001: 2P* -51.087655904 Ry :2P 001: 2P -50.170245480 Ry :3S 001: 3S -6.057445291 Ry 2.ATOM Se 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 1418.061 0.000 0.000 -1418.061 :1S 002: 1S -918.025236204 Ry :2S 002: 2S -117.290997964 Ry :2PP002: 2P* -105.138566246 Ry :2P 002: 2P -102.069188433 Ry :3S 002: 3S -14.904409544 Ry :3PP002: 3P* -10.749114172 Ry :3P 002: 3P -10.317567599 Ry ------- FeSe.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.822996 0.000000 14883.053193 14888.876189 :RTO002: 2 54.270393 0.000000 39112.289319 39166.559712 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 6.6165600 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0433377 :NTO002: TOTAL CHARGE IN SPHERE 2 = 31.6470306 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 120.00000 119.99730 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 6.6176888 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0450696 :OTO002: TOTAL CHARGE IN SPHERE 2 = 31.6460859 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 120.00000 120.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0013068 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0008574 :DIS : CHARGE DISTANCE ( 0.0013068 for atom 1 spin 1) 0.0010821 :BIG check (qbig,qrms,qtot) 0.436D-03 0.781D-03 0.108D-02 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 8.77578 DISTAN 0.0002635 :CHARG: CLM CHARGE TOTAL 3.20593 DISTAN 0.0004193 :REDuction and DMIX in Broyd: 1.0978 0.2000 :INFO : Dynamic rescale 0.399D+01 :INFO : Number of Memory Steps 8 Skipping 155 :INFO : Reduction 1.0251 Expected 0.1138 Next 0.0332 All 1.0279 :INFO : Bounds 0.385D-01 0.200D+00 0.301D+01 0.385D-01 :DIRM : MEMORY 8/8 RESCALE 3.985 RED 1.025 PRED 0.114 NEXT 0.033 :INFO : DMIXM and Projections 0.385D-01 0.332D-01 :DIRP : |BROYD|= 0.114D-02 |PRATT|= 0.233D-03 ANGLE= 98.8 DEGREES :DIRB : |BROYD|= 0.377D-02 |PRATT|= 0.984D-03 ANGLE= 128.9 DEGREES MSEC1 MIXING SCHEME WITH 0.038 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 6.6179126 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0450072 :CTO002: TOTAL CHARGE IN SPHERE 2 = 31.6460365 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 120.00000 120.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14812.665331 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 369.811 0.000 0.000 369.811 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 369.811 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 369.811000000 partial forces ------- FeSe.scf0 -------- --------- :ITE680:680. ITERATION --------- :NATO : 2 INDEPENDEND AND 4 TOTAL ATOMS IN UNITCELL SUBSTANCE: FeSe LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.12881 7.12881 10.43450 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 530.28024 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 80 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.31325E+00 :EFG001: EFG = 0.47564 *10**21 V / m**2 V20 TOT/SRF= 0.41191 -0.05143 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.23782 0.00000 0.00000 -0.23782 0.00000 0.00000 0.00000 -0.23782 0.00000 0.00000 -0.23782 0.00000 0.00000 0.00000 0.47564 0.00000 0.00000 0.47564 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 Se VCOUL-ZERO = 0.13066E+00 :EFG002: EFG = -4.06157 *10**21 V / m**2 V20 TOT/SRF= -3.51742 0.01037 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 2.03078 0.00000 0.00000 2.03078 0.00000 0.00000 0.00000 2.03078 0.00000 0.00000 2.03078 0.00000 0.00000 0.00000 -4.06157 0.00000 0.00000 -4.06157 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 1787.997 0.000 0.000 1787.997 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.5512532E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.5512532E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4448153E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4448153E-03 :DEN : DENSITY INTEGRALS = -6223.966129 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.65946 0.65237 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.42728 -0.65946 -0.76782 v5,v5c,v5x 0.17314 0.65237 -0.47923 :VZERY:v0,v0c,v0x -0.69294 0.00000 -0.69294 v5,v5c,v5x -0.69294 0.00000 -0.69294 :VZERX:v0,v0c,v0x 0.07550 0.75343 -0.67793 v5,v5c,v5x 0.07550 0.75343 -0.67793 ------- FeSe.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5675 E(BOTTOM)= -3.605 E(TOP)= -3.530 LOCAL ORBITAL :E2_0001: E( 2)= 0.2400 E(BOTTOM)= -0.010 E(TOP)= 0.490 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Se :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= 0.3000 APW+lo :E2_0002: E( 2)= -3.1250 E(BOTTOM)= -3.160 E(TOP)= -3.090 LOCAL ORBITAL :E0_0002: E( 0)= -1.0100 E(BOTTOM)= -1.550 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 551LOs: 54 RKM= 7.99 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5711409 -3.5711409 -3.5626697 -3.5626697 -3.5592568 :EIG00006: -3.5573764 -3.1219531 -3.1218934 -3.1214400 -3.1214191 :EIG00011: -3.1210496 -3.1210496 -3.1210015 -3.1210015 -3.1203467 :EIG00016: -3.1203034 -0.6607081 -0.5692972 -0.0391672 0.0781798 :EIG00021: 0.0948249 0.0948249 0.1506448 0.1593170 0.1593170 :EIG00026: 0.2838021 0.2866728 0.3287107 0.3443603 0.3443603 :EIG00031: 0.3777593 0.4275623 0.5277881 0.5277881 0.5881651 :EIG00036: 0.7359042 0.7979777 0.8921161 0.8921161 0.9149784 :EIG00041: 1.2865914 1.3448846 1.3577154 1.3698404 1.3754548 :EIG00046: 1.3789938 1.3789938 1.4300519 1.4676937 1.4676937 :EIG00051: 1.5869137 1.5869137 1.6774021 1.7093325 1.8901895 :EIG00056: 1.9655031 ******************************************************** :KPT : NUMBER OF K-POINTS: 819 ------- FeSe.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00022: 22 0.082120 0.146890 2.00000000 :BAN00023: 23 0.100523 0.157955 2.00000000 :BAN00024: 24 0.121275 0.179312 2.00000000 :BAN00025: 25 0.156634 0.240113 2.00000000 :BAN00026: 26 0.201442 0.287598 2.00000000 :BAN00027: 27 0.222484 0.300072 2.00000000 :BAN00028: 28 0.224633 0.328711 2.00000000 :BAN00029: 29 0.268296 0.358297 1.92541154 :BAN00030: 30 0.268296 0.358297 1.86087831 :BAN00031: 31 0.305763 0.453917 0.11782642 :BAN00032: 32 0.306028 0.455149 0.09588373 :BAN00033: 33 0.392427 0.527788 0.00000000 :BAN00034: 34 0.392427 0.527788 0.00000000 :BAN00035: 35 0.588165 0.851671 0.00000000 :BAN00036: 36 0.695018 0.862284 0.00000000 :BAN00037: 37 0.771319 0.970631 0.00000000 Energy to separate low and high energystates: -0.08917 :NLDA : NUMBER OF ELECTRONS = 60.000 :FLDA : F E R M I - ENERGY = 0.82897 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 60.000 :FER : F E R M I - ENERGY = 0.42236 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.044198 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3851 6.4399 6.1750 0.0345 2.1286 4.3112 0.0000 1.3610 1.2201 1.2424 2.3516 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0624 -0.6213 6.0476 -3.5343 0.0564 -0.6158 0.0065 -0.7518 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3226 0.0523 0.3923 0.1027 6.1186 0.2525 0.0281 0.1457 :VZZ001: EFG INSIDE SPHERE 1 = 0.446602 UP TO R = 2.38000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.647492 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.4031 2.187910.0434 0.0107 0.7449 1.4430 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: 1.2991 -0.5905 0.0147 -0.6850 9.9819 -3.1211 0.0002 -2.7264 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.1040 0.0797 2.1732 0.0999 0.0615 0.2125 0.0105 0.2512 :VZZ002: EFG INSIDE SPHERE 2 = -4.247883 UP TO R = 2.11000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 60.000000 :SUM : SUM OF EIGENVALUES = -103.135683596 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 76.9710482078 = 26.1519977751 sum_i Sigma_oo(i)*n(i)/2= 81.7788422639 *n/2= 81.8103611166 :EORB -0.711365939154 ------- FeSe.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.460529084 Ry :2S 001: 2S -59.385491939 Ry :2PP001: 2P* -51.087567241 Ry :2P 001: 2P -50.170157081 Ry :3S 001: 3S -6.057393623 Ry 2.ATOM Se 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 1418.073 0.000 0.000 -1418.073 :1S 002: 1S -918.025184038 Ry :2S 002: 2S -117.290975678 Ry :2PP002: 2P* -105.138539268 Ry :2P 002: 2P -102.069162122 Ry :3S 002: 3S -14.904418331 Ry :3PP002: 3P* -10.749122602 Ry :3P 002: 3P -10.317576327 Ry ------- FeSe.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.822864 0.000000 14883.055546 14888.878410 :RTO002: 2 54.270583 0.000000 39112.288783 39166.559366 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 6.6165785 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0432649 :NTO002: TOTAL CHARGE IN SPHERE 2 = 31.6470942 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 120.00000 119.99730 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 6.6179126 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0450072 :OTO002: TOTAL CHARGE IN SPHERE 2 = 31.6460365 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 120.00000 120.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0015033 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0009512 :DIS : CHARGE DISTANCE ( 0.0015033 for atom 1 spin 1) 0.0012273 :BIG check (qbig,qrms,qtot) 0.501D-03 0.889D-03 0.123D-02 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 8.77610 DISTAN 0.0002796 :CHARG: CLM CHARGE TOTAL 3.20594 DISTAN 0.0004856 :REDuction and DMIX in Broyd: 1.0975 0.2000 :INFO : Dynamic rescale 0.397D+01 :INFO : Number of Memory Steps 8 Skipping 156 :INFO : Reduction 1.1108 Expected 0.0332 Next 0.0374 All 1.1531 :INFO : Bounds 0.334D-01 0.200D+00 0.267D+01 0.334D-01 :DIRM : MEMORY 8/8 RESCALE 3.972 RED 1.111 PRED 0.033 NEXT 0.037 :INFO : DMIXM and Projections 0.334D-01 0.374D-01 :DIRP : |BROYD|= 0.588D-03 |PRATT|= 0.213D-03 ANGLE= 155.3 DEGREES :DIRB : |BROYD|= 0.201D-02 |PRATT|= 0.984D-03 ANGLE= 139.6 DEGREES MSEC1 MIXING SCHEME WITH 0.033 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 6.6178303 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0450775 :CTO002: TOTAL CHARGE IN SPHERE 2 = 31.6460073 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 120.00000 120.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14812.665230 TOTAL FORCE IN mRy/a.u. = |F| Fx 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 -------- --------- :ITE681:681. ITERATION --------- :NATO : 2 INDEPENDEND AND 4 TOTAL ATOMS IN UNITCELL SUBSTANCE: FeSe LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.12881 7.12881 10.43450 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 530.28024 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 80 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.31326E+00 :EFG001: EFG = 0.48137 *10**21 V / m**2 V20 TOT/SRF= 0.41688 -0.05142 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.24069 0.00000 0.00000 -0.24069 0.00000 0.00000 0.00000 -0.24069 0.00000 0.00000 -0.24069 0.00000 0.00000 0.00000 0.48137 0.00000 0.00000 0.48137 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 Se VCOUL-ZERO = 0.13065E+00 :EFG002: EFG = -4.05040 *10**21 V / m**2 V20 TOT/SRF= -3.50775 0.01038 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 2.02520 0.00000 0.00000 2.02520 0.00000 0.00000 0.00000 2.02520 0.00000 0.00000 2.02520 0.00000 0.00000 0.00000 -4.05040 0.00000 0.00000 -4.05040 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 1787.813 0.000 0.000 1787.813 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.5510615E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.5510615E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4449644E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4449644E-03 :DEN : DENSITY INTEGRALS = -6223.964452 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.65939 0.65233 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.42722 -0.65939 -0.76783 v5,v5c,v5x 0.17310 0.65233 -0.47923 :VZERY:v0,v0c,v0x -0.69294 0.00000 -0.69294 v5,v5c,v5x -0.69294 0.00000 -0.69294 :VZERX:v0,v0c,v0x 0.07549 0.75341 -0.67792 v5,v5c,v5x 0.07549 0.75341 -0.67792 ------- FeSe.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5675 E(BOTTOM)= -3.605 E(TOP)= -3.530 LOCAL ORBITAL :E2_0001: E( 2)= 0.2400 E(BOTTOM)= -0.010 E(TOP)= 0.490 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Se :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= 0.3000 APW+lo :E2_0002: E( 2)= -3.1250 E(BOTTOM)= -3.160 E(TOP)= -3.090 LOCAL ORBITAL :E0_0002: E( 0)= -1.0100 E(BOTTOM)= -1.550 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 551LOs: 54 RKM= 7.99 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5711275 -3.5711275 -3.5626562 -3.5626562 -3.5592664 :EIG00006: -3.5573860 -3.1219719 -3.1219123 -3.1214591 -3.1214382 :EIG00011: -3.1210708 -3.1210708 -3.1210227 -3.1210227 -3.1203687 :EIG00016: -3.1203253 -0.6607210 -0.5693121 -0.0391760 0.0781864 :EIG00021: 0.0948214 0.0948214 0.1506597 0.1593087 0.1593087 :EIG00026: 0.2837991 0.2866658 0.3287303 0.3443591 0.3443591 :EIG00031: 0.3777733 0.4275468 0.5277770 0.5277770 0.5881575 :EIG00036: 0.7359062 0.7979670 0.8921110 0.8921110 0.9149654 :EIG00041: 1.2865745 1.3448719 1.3577021 1.3698274 1.3754450 :EIG00046: 1.3789931 1.3789931 1.4300419 1.4676779 1.4676779 :EIG00051: 1.5868968 1.5868968 1.6773976 1.7093238 1.8901838 :EIG00056: 1.9654953 ******************************************************** :KPT : NUMBER OF K-POINTS: 819 ------- FeSe.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00022: 22 0.082115 0.146884 2.00000000 :BAN00023: 23 0.100524 0.157969 2.00000000 :BAN00024: 24 0.121273 0.179305 2.00000000 :BAN00025: 25 0.156648 0.240123 2.00000000 :BAN00026: 26 0.201445 0.287595 2.00000000 :BAN00027: 27 0.222492 0.300062 2.00000000 :BAN00028: 28 0.224637 0.328730 2.00000000 :BAN00029: 29 0.268300 0.358296 1.92542703 :BAN00030: 30 0.268300 0.358296 1.86085909 :BAN00031: 31 0.305765 0.453912 0.11782493 :BAN00032: 32 0.306030 0.455143 0.09587547 :BAN00033: 33 0.392430 0.527777 0.00000000 :BAN00034: 34 0.392430 0.527777 0.00000000 :BAN00035: 35 0.588158 0.851664 0.00000000 :BAN00036: 36 0.695009 0.862273 0.00000000 :BAN00037: 37 0.771310 0.970625 0.00000000 Energy to separate low and high energystates: -0.08918 :NLDA : NUMBER OF ELECTRONS = 60.000 :FLDA : F E R M I - ENERGY = 0.82898 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 60.000 :FER : F E R M I - ENERGY = 0.42237 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.044084 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3851 6.4398 6.1749 0.0345 2.1286 4.3112 0.0000 1.3610 1.2200 1.2423 2.3516 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0624 -0.6213 6.0476 -3.5343 0.0564 -0.6158 0.0065 -0.7519 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3226 0.0523 0.3923 0.1027 6.1185 0.2525 0.0281 0.1457 :VZZ001: EFG INSIDE SPHERE 1 = 0.439974 UP TO R = 2.38000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.647569 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.4031 2.188010.0434 0.0107 0.7449 1.4431 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: 1.2991 -0.5905 0.0147 -0.6850 9.9819 -3.1212 0.0002 -2.7264 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.1040 0.0797 2.1733 0.0999 0.0615 0.2125 0.0105 0.2512 :VZZ002: EFG INSIDE SPHERE 2 = -4.249251 UP TO R = 2.11000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 60.000000 :SUM : SUM OF EIGENVALUES = -103.136099696 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 76.9710482078 = 26.1519977751 sum_i Sigma_oo(i)*n(i)/2= 81.7788422639 *n/2= 81.8103611166 :EORB -0.711365939154 ------- FeSe.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.460570925 Ry :2S 001: 2S -59.385517268 Ry :2PP001: 2P* -51.087595191 Ry :2P 001: 2P -50.170184795 Ry :3S 001: 3S -6.057388715 Ry 2.ATOM Se 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 1418.026 0.000 0.000 -1418.026 :1S 002: 1S -918.025204774 Ry :2S 002: 2S -117.290989953 Ry :2PP002: 2P* -105.138554141 Ry :2P 002: 2P -102.069176904 Ry :3S 002: 3S -14.904438960 Ry :3PP002: 3P* -10.749143304 Ry :3P 002: 3P -10.317597211 Ry ------- FeSe.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.822689 0.000000 14883.055287 14888.877976 :RTO002: 2 54.270691 0.000000 39112.288822 39166.559512 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 6.6166534 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0431507 :NTO002: TOTAL CHARGE IN SPHERE 2 = 31.6471710 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 120.00000 119.99730 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 6.6178303 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0450775 :OTO002: TOTAL CHARGE IN SPHERE 2 = 31.6460073 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 120.00000 120.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0015828 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0010492 :DIS : CHARGE DISTANCE ( 0.0015828 for atom 1 spin 1) 0.0013160 :BIG check (qbig,qrms,qtot) 0.528D-03 0.949D-03 0.132D-02 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 8.77593 DISTAN 0.0003088 :CHARG: CLM CHARGE TOTAL 3.20594 DISTAN 0.0005209 :REDuction and DMIX in Broyd: 1.0974 0.2000 :INFO : Dynamic rescale 0.405D+01 :INFO : Number of Memory Steps 8 Skipping 157 :INFO : Reduction 1.0886 Expected 0.0374 Next 0.1473 All 1.0742 :INFO : Bounds 0.311D-01 0.200D+00 0.679D+00 0.311D-01 :DIRM : MEMORY 8/8 RESCALE 4.047 RED 1.089 PRED 0.037 NEXT 0.147 :INFO : DMIXM and Projections 0.311D-01 0.147D+00 :DIRP : |BROYD|= 0.611D-02 |PRATT|= 0.224D-03 ANGLE= 21.7 DEGREES :DIRB : |BROYD|= 0.244D-01 |PRATT|= 0.985D-03 ANGLE= 33.0 DEGREES MSEC1 MIXING SCHEME WITH 0.031 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 6.6180447 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0445793 :CTO002: TOTAL CHARGE IN SPHERE 2 = 31.6463983 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 120.00000 120.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14812.665202 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 369.787 0.000 0.000 369.787 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 0.000 369.787 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 369.787000000 partial forces ------- FeSe.scf0 -------- --------- :ITE682:682. ITERATION --------- :NATO : 2 INDEPENDEND AND 4 TOTAL ATOMS IN UNITCELL SUBSTANCE: FeSe LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.12881 7.12881 10.43450 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 530.28024 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 80 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.31319E+00 :EFG001: EFG = 0.41796 *10**21 V / m**2 V20 TOT/SRF= 0.36197 -0.05142 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.20898 0.00000 0.00000 -0.20898 0.00000 0.00000 0.00000 -0.20898 0.00000 0.00000 -0.20898 0.00000 0.00000 0.00000 0.41796 0.00000 0.00000 0.41796 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 Se VCOUL-ZERO = 0.13079E+00 :EFG002: EFG = -4.14030 *10**21 V / m**2 V20 TOT/SRF= -3.58561 0.01020 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 2.07015 0.00000 0.00000 2.07015 0.00000 0.00000 0.00000 2.07015 0.00000 0.00000 2.07015 0.00000 0.00000 0.00000 -4.14030 0.00000 0.00000 -4.14030 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 1788.942 0.000 0.000 1788.942 :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 0.4435092E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4435092E-03 :DEN : DENSITY INTEGRALS = -6223.968748 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.65985 0.65260 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.42772 -0.65985 -0.76787 v5,v5c,v5x 0.17331 0.65260 -0.47929 :VZERY:v0,v0c,v0x -0.69293 0.00000 -0.69293 v5,v5c,v5x -0.69293 0.00000 -0.69293 :VZERX:v0,v0c,v0x 0.07553 0.75351 -0.67798 v5,v5c,v5x 0.07553 0.75351 -0.67798 ------- FeSe.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5675 E(BOTTOM)= -3.605 E(TOP)= -3.530 LOCAL ORBITAL :E2_0001: E( 2)= 0.2350 E(BOTTOM)= -0.010 E(TOP)= 0.480 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Se :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= 0.3000 APW+lo :E2_0002: E( 2)= -3.1250 E(BOTTOM)= -3.160 E(TOP)= -3.090 LOCAL ORBITAL :E0_0002: E( 0)= -1.0100 E(BOTTOM)= -1.550 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 551LOs: 54 RKM= 7.99 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5714404 -3.5714404 -3.5629703 -3.5629703 -3.5593129 :EIG00006: -3.5574325 -3.1217659 -3.1217063 -3.1212508 -3.1212298 :EIG00011: -3.1208397 -3.1208397 -3.1207919 -3.1207919 -3.1201288 :EIG00016: -3.1200855 -0.6606078 -0.5691893 -0.0391346 0.0780395 :EIG00021: 0.0947786 0.0947786 0.1503910 0.1593446 0.1593446 :EIG00026: 0.2837060 0.2866227 0.3283753 0.3442568 0.3442568 :EIG00031: 0.3774830 0.4276470 0.5278258 0.5278258 0.5882136 :EIG00036: 0.7358800 0.7980246 0.8921135 0.8921135 0.9150050 :EIG00041: 1.2868145 1.3449265 1.3578598 1.3700569 1.3755382 :EIG00046: 1.3789707 1.3789707 1.4300966 1.4678676 1.4678676 :EIG00051: 1.5871902 1.5871902 1.6774834 1.7094580 1.8903299 :EIG00056: 1.9661825 ******************************************************** :KPT : NUMBER OF K-POINTS: 819 ------- FeSe.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00022: 22 0.082088 0.146881 2.00000000 :BAN00023: 23 0.100432 0.157708 2.00000000 :BAN00024: 24 0.121218 0.179315 2.00000000 :BAN00025: 25 0.156387 0.239897 2.00000000 :BAN00026: 26 0.201303 0.287499 2.00000000 :BAN00027: 27 0.222316 0.300051 2.00000000 :BAN00028: 28 0.224507 0.328375 2.00000000 :BAN00029: 29 0.268138 0.358201 1.92518794 :BAN00030: 30 0.268142 0.358201 1.86105310 :BAN00031: 31 0.305615 0.453881 0.11782471 :BAN00032: 32 0.305880 0.455118 0.09593426 :BAN00033: 33 0.392283 0.527826 0.00000000 :BAN00034: 34 0.392283 0.527826 0.00000000 :BAN00035: 35 0.588214 0.851697 0.00000000 :BAN00036: 36 0.695074 0.862338 0.00000000 :BAN00037: 37 0.771351 0.970677 0.00000000 Energy to separate low and high energystates: -0.08913 :NLDA : NUMBER OF ELECTRONS = 60.000 :FLDA : F E R M I - ENERGY = 0.82882 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 60.000 :FER : F E R M I - ENERGY = 0.42220 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.045654 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3852 6.4399 6.1763 0.0345 2.1286 4.3113 0.0000 1.3607 1.2213 1.2428 2.3515 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0625 -0.6212 6.0476 -3.5345 0.0564 -0.6156 0.0065 -0.7518 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3227 0.0522 0.3923 0.1026 6.1199 0.2523 0.0281 0.1457 :VZZ001: EFG INSIDE SPHERE 1 = 0.516468 UP TO R = 2.38000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.646535 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.4031 2.187010.0434 0.0107 0.7445 1.4425 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: 1.2990 -0.5904 0.0147 -0.6847 9.9819 -3.1209 0.0002 -2.7262 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.1041 0.0797 2.1723 0.0999 0.0615 0.2122 0.0105 0.2510 :VZZ002: EFG INSIDE SPHERE 2 = -4.232963 UP TO R = 2.11000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 60.000000 :SUM : SUM OF EIGENVALUES = -103.135818213 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 76.9710482078 = 26.1519977751 sum_i Sigma_oo(i)*n(i)/2= 81.7788422639 *n/2= 81.8103611166 :EORB -0.711365939154 ------- FeSe.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.460559428 Ry :2S 001: 2S -59.385603741 Ry :2PP001: 2P* -51.087667992 Ry :2P 001: 2P -50.170258822 Ry :3S 001: 3S -6.057614714 Ry 2.ATOM Se 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 1418.326 0.000 0.000 -1418.326 :1S 002: 1S -918.025112372 Ry :2S 002: 2S -117.290883037 Ry :2PP002: 2P* -105.138452917 Ry :2P 002: 2P -102.069074921 Ry :3S 002: 3S -14.904212234 Ry :3PP002: 3P* -10.748916920 Ry :3P 002: 3P -10.317368776 Ry ------- FeSe.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.824518 0.000000 14883.052590 14888.877107 :RTO002: 2 54.268362 0.000000 39112.289274 39166.557636 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 6.6155793 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0447208 :NTO002: TOTAL CHARGE IN SPHERE 2 = 31.6461379 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 120.00000 119.99730 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 6.6180447 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0445793 :OTO002: TOTAL CHARGE IN SPHERE 2 = 31.6463983 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 120.00000 120.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0003997 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0002627 :DIS : CHARGE DISTANCE ( 0.0003997 for atom 1 spin 1) 0.0003312 :BIG check (qbig,qrms,qtot) 0.133D-03 0.239D-03 0.331D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 8.77670 DISTAN 0.0000819 :CHARG: CLM CHARGE TOTAL 3.20592 DISTAN 0.0000826 :REDuction and DMIX in Broyd: 1.0993 0.2000 :INFO : Dynamic rescale 0.393D+01 :INFO : Number of Memory Steps 8 Skipping 158 :INFO : Reduction 0.2184 Expected 0.1473 Next 0.8638 All 0.1654 :INFO : Bounds 0.621D-01 0.200D+00 0.116D+00 0.621D-01 :DIRM : MEMORY 8/8 RESCALE 3.932 RED 0.218 PRED 0.147 NEXT 0.864 :INFO : DMIXM and Projections 0.621D-01 0.864D+00 :DIRP : |BROYD|= 0.607D-03 |PRATT|= 0.115D-03 ANGLE= 40.4 DEGREES :DIRB : |BROYD|= 0.103D-02 |PRATT|= 0.325D-03 ANGLE= 48.5 DEGREES MSEC1 MIXING SCHEME WITH 0.062 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 6.6180436 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0446395 :CTO002: TOTAL CHARGE IN SPHERE 2 = 31.6463386 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 120.00000 120.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14812.665646 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 370.616 0.000 0.000 370.616 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 370.616 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 370.616000000 partial forces ------- FeSe.scf0 -------- --------- :ITE683:683. ITERATION --------- :NATO : 2 INDEPENDEND AND 4 TOTAL ATOMS IN UNITCELL SUBSTANCE: FeSe LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.12881 7.12881 10.43450 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 530.28024 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 80 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.31316E+00 :EFG001: EFG = 0.42142 *10**21 V / m**2 V20 TOT/SRF= 0.36496 -0.05153 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.21071 0.00000 0.00000 -0.21071 0.00000 0.00000 0.00000 -0.21071 0.00000 0.00000 -0.21071 0.00000 0.00000 0.00000 0.42142 0.00000 0.00000 0.42142 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 Se VCOUL-ZERO = 0.13077E+00 :EFG002: EFG = -4.14666 *10**21 V / m**2 V20 TOT/SRF= -3.59111 0.01023 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 2.07333 0.00000 0.00000 2.07333 0.00000 0.00000 0.00000 2.07333 0.00000 0.00000 2.07333 0.00000 0.00000 0.00000 -4.14666 0.00000 0.00000 -4.14666 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 1790.572 0.000 0.000 1790.572 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.5490899E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.5490899E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4435749E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4435749E-03 :DEN : DENSITY INTEGRALS = -6223.962889 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.65987 0.65262 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.42772 -0.65987 -0.76785 v5,v5c,v5x 0.17333 0.65262 -0.47929 :VZERY:v0,v0c,v0x -0.69293 0.00000 -0.69293 v5,v5c,v5x -0.69293 0.00000 -0.69293 :VZERX:v0,v0c,v0x 0.07552 0.75348 -0.67797 v5,v5c,v5x 0.07552 0.75348 -0.67797 ------- FeSe.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5675 E(BOTTOM)= -3.605 E(TOP)= -3.530 LOCAL ORBITAL :E2_0001: E( 2)= 0.2350 E(BOTTOM)= -0.010 E(TOP)= 0.480 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Se :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= 0.3000 APW+lo :E2_0002: E( 2)= -3.1250 E(BOTTOM)= -3.160 E(TOP)= -3.090 LOCAL ORBITAL :E0_0002: E( 0)= -1.0100 E(BOTTOM)= -1.550 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 551LOs: 54 RKM= 7.99 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5714759 -3.5714759 -3.5630058 -3.5630058 -3.5593484 :EIG00006: -3.5574680 -3.1218186 -3.1217591 -3.1213039 -3.1212828 :EIG00011: -3.1208928 -3.1208928 -3.1208450 -3.1208450 -3.1201818 :EIG00016: -3.1201385 -0.6606385 -0.5692221 -0.0391598 0.0780072 :EIG00021: 0.0947493 0.0947493 0.1503552 0.1593170 0.1593170 :EIG00026: 0.2836796 0.2865985 0.3283404 0.3442280 0.3442280 :EIG00031: 0.3774471 0.4276304 0.5277999 0.5277999 0.5881908 :EIG00036: 0.7358521 0.7980066 0.8920923 0.8920923 0.9149942 :EIG00041: 1.2868002 1.3449199 1.3578376 1.3700422 1.3755269 :EIG00046: 1.3789467 1.3789467 1.4300781 1.4678551 1.4678551 :EIG00051: 1.5871751 1.5871751 1.6774733 1.7094375 1.8903094 :EIG00056: 1.9661628 ******************************************************** :KPT : NUMBER OF K-POINTS: 819 ------- FeSe.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00022: 22 0.082061 0.146854 2.00000000 :BAN00023: 23 0.100403 0.157673 2.00000000 :BAN00024: 24 0.121187 0.179285 2.00000000 :BAN00025: 25 0.156351 0.239863 2.00000000 :BAN00026: 26 0.201272 0.287472 2.00000000 :BAN00027: 27 0.222283 0.300030 2.00000000 :BAN00028: 28 0.224477 0.328340 2.00000000 :BAN00029: 29 0.268104 0.358172 1.92518190 :BAN00030: 30 0.268110 0.358172 1.86107397 :BAN00031: 31 0.305583 0.453856 0.11781533 :BAN00032: 32 0.305848 0.455093 0.09592880 :BAN00033: 33 0.392250 0.527800 0.00000000 :BAN00034: 34 0.392250 0.527800 0.00000000 :BAN00035: 35 0.588191 0.851672 0.00000000 :BAN00036: 36 0.695055 0.862324 0.00000000 :BAN00037: 37 0.771337 0.970655 0.00000000 Energy to separate low and high energystates: -0.08916 :NLDA : NUMBER OF ELECTRONS = 60.000 :FLDA : F E R M I - ENERGY = 0.82879 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 60.000 :FER : F E R M I - ENERGY = 0.42223 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.045341 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3852 6.4398 6.1761 0.0345 2.1287 4.3111 0.0000 1.3584 1.2311 1.2405 2.3461 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0625 -0.6212 6.0476 -3.5345 0.0564 -0.6157 0.0065 -0.7518 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3228 0.0523 0.3922 0.1029 6.1196 0.2524 0.0281 0.1455 :VZZ001: EFG INSIDE SPHERE 1 = 0.848746 UP TO R = 2.38000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.646841 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.4031 2.187310.0434 0.0107 0.7442 1.4431 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: 1.2990 -0.5904 0.0147 -0.6847 9.9819 -3.1210 0.0002 -2.7263 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.1041 0.0790 2.1726 0.0999 0.0615 0.2123 0.0105 0.2511 :VZZ002: EFG INSIDE SPHERE 2 = -4.106373 UP TO R = 2.11000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 60.000000 :SUM : SUM OF EIGENVALUES = -103.136973158 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 76.9827335081 = 26.1535099454 sum_i Sigma_oo(i)*n(i)/2= 81.7883644723 *n/2= 81.8041798647 :EORB -0.708739604186 ------- FeSe.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.460638531 Ry :2S 001: 2S -59.385668317 Ry :2PP001: 2P* -51.087734849 Ry :2P 001: 2P -50.170325474 Ry :3S 001: 3S -6.057651109 Ry 2.ATOM Se 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 1419.282 0.000 0.000 -1419.282 :1S 002: 1S -918.025174601 Ry :2S 002: 2S -117.290940946 Ry :2PP002: 2P* -105.138511344 Ry :2P 002: 2P -102.069133264 Ry :3S 002: 3S -14.904266567 Ry :3PP002: 3P* -10.748971080 Ry :3P 002: 3P -10.317422803 Ry ------- FeSe.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.825750 0.000000 14883.052496 14888.878246 :RTO002: 2 54.269364 0.000000 39112.289886 39166.559251 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 6.6155943 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0444076 :NTO002: TOTAL CHARGE IN SPHERE 2 = 31.6464436 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 120.00000 119.99730 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 6.6180436 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0446395 :OTO002: TOTAL CHARGE IN SPHERE 2 = 31.6463386 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 120.00000 120.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0003112 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0001663 :DIS : CHARGE DISTANCE ( 0.0003112 for atom 1 spin 1) 0.0002388 :BIG check (qbig,qrms,qtot) 0.104D-03 0.176D-03 0.239D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 8.77634 DISTAN 0.0002242 :CHARG: CLM CHARGE TOTAL 3.20592 DISTAN 0.0004683 :REDuction and DMIX in Broyd: 1.0991 0.2000 :INFO : Dynamic rescale 0.399D+01 :INFO : Number of Memory Steps 8 Skipping 159 :INFO : Reduction 4.4523 Expected 0.8638 Next 0.1729 All 5.3827 :INFO : Bounds 0.311D-01 0.200D+00 0.579D+00 0.311D-01 :DIRM : MEMORY 8/8 RESCALE 3.994 RED 4.452 PRED 0.864 NEXT 0.173 :INFO : DMIXM and Projections 0.311D-01 0.173D+00 :DIRP : |BROYD|= 0.215D-03 |PRATT|= 0.160D-03 ANGLE= 66.9 DEGREES :DIRB : |BROYD|= 0.499D-03 |PRATT|= 0.877D-03 ANGLE= 63.4 DEGREES MSEC1 MIXING SCHEME WITH 0.031 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 6.6179918 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0446433 :CTO002: TOTAL CHARGE IN SPHERE 2 = 31.6463608 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 120.00000 120.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14812.661883 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 371.290 0.000 0.000 371.290 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 371.290 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 371.290000000 partial forces ------- FeSe.scf0 -------- --------- :ITE684:684. ITERATION --------- :NATO : 2 INDEPENDEND AND 4 TOTAL ATOMS IN UNITCELL SUBSTANCE: FeSe LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.12881 7.12881 10.43450 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 530.28024 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 80 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.31318E+00 :EFG001: EFG = 0.42108 *10**21 V / m**2 V20 TOT/SRF= 0.36466 -0.05147 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.21054 0.00000 0.00000 -0.21054 0.00000 0.00000 0.00000 -0.21054 0.00000 0.00000 -0.21054 0.00000 0.00000 0.00000 0.42108 0.00000 0.00000 0.42108 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 Se VCOUL-ZERO = 0.13078E+00 :EFG002: EFG = -4.13891 *10**21 V / m**2 V20 TOT/SRF= -3.58440 0.01021 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 2.06945 0.00000 0.00000 2.06945 0.00000 0.00000 0.00000 2.06945 0.00000 0.00000 2.06945 0.00000 0.00000 0.00000 -4.13891 0.00000 0.00000 -4.13891 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 1789.702 0.000 0.000 1789.702 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.5489406E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.5489406E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4435937E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4435937E-03 :DEN : DENSITY INTEGRALS = -6223.965007 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.65983 0.65259 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.42770 -0.65983 -0.76787 v5,v5c,v5x 0.17331 0.65259 -0.47929 :VZERY:v0,v0c,v0x -0.69293 0.00000 -0.69293 v5,v5c,v5x -0.69293 0.00000 -0.69293 :VZERX:v0,v0c,v0x 0.07552 0.75349 -0.67797 v5,v5c,v5x 0.07552 0.75349 -0.67797 ------- FeSe.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5675 E(BOTTOM)= -3.605 E(TOP)= -3.530 LOCAL ORBITAL :E2_0001: E( 2)= 0.2350 E(BOTTOM)= -0.010 E(TOP)= 0.480 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Se :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= 0.3000 APW+lo :E2_0002: E( 2)= -3.1250 E(BOTTOM)= -3.160 E(TOP)= -3.090 LOCAL ORBITAL :E0_0002: E( 0)= -1.0100 E(BOTTOM)= -1.550 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 551LOs: 54 RKM= 7.99 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5714536 -3.5714536 -3.5629836 -3.5629836 -3.5593315 :EIG00006: -3.5574511 -3.1218011 -3.1217415 -3.1212863 -3.1212652 :EIG00011: -3.1208759 -3.1208759 -3.1208281 -3.1208281 -3.1201651 :EIG00016: -3.1201218 -0.6606287 -0.5692118 -0.0391512 0.0780249 :EIG00021: 0.0947626 0.0947626 0.1503779 0.1593271 0.1593271 :EIG00026: 0.2836927 0.2866088 0.3283641 0.3442423 0.3442423 :EIG00031: 0.3774697 0.4276320 0.5278086 0.5278086 0.5881986 :EIG00036: 0.7358661 0.7980106 0.8920997 0.8920997 0.9149926 :EIG00041: 1.2867997 1.3449169 1.3578427 1.3700430 1.3755273 :EIG00046: 1.3789571 1.3789571 1.4300820 1.4678539 1.4678539 :EIG00051: 1.5871753 1.5871753 1.6774778 1.7094430 1.8903182 :EIG00056: 1.9661683 ******************************************************** :KPT : NUMBER OF K-POINTS: 819 ------- FeSe.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00022: 22 0.082072 0.146865 2.00000000 :BAN00023: 23 0.100417 0.157695 2.00000000 :BAN00024: 24 0.121201 0.179298 2.00000000 :BAN00025: 25 0.156374 0.239884 2.00000000 :BAN00026: 26 0.201289 0.287485 2.00000000 :BAN00027: 27 0.222302 0.300037 2.00000000 :BAN00028: 28 0.224494 0.328364 2.00000000 :BAN00029: 29 0.268124 0.358186 1.92519296 :BAN00030: 30 0.268128 0.358186 1.86106022 :BAN00031: 31 0.305601 0.453866 0.11782573 :BAN00032: 32 0.305866 0.455103 0.09593415 :BAN00033: 33 0.392268 0.527809 0.00000000 :BAN00034: 34 0.392268 0.527809 0.00000000 :BAN00035: 35 0.588199 0.851681 0.00000000 :BAN00036: 36 0.695061 0.862325 0.00000000 :BAN00037: 37 0.771339 0.970662 0.00000000 Energy to separate low and high energystates: -0.08915 :NLDA : NUMBER OF ELECTRONS = 60.000 :FLDA : F E R M I - ENERGY = 0.82881 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 60.000 :FER : F E R M I - ENERGY = 0.42225 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.045254 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3852 6.4398 6.1760 0.0345 2.1287 4.3111 0.0000 1.3584 1.2310 1.2405 2.3461 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0625 -0.6212 6.0476 -3.5345 0.0564 -0.6157 0.0065 -0.7518 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3228 0.0523 0.3922 0.1029 6.1196 0.2524 0.0281 0.1455 :VZZ001: EFG INSIDE SPHERE 1 = 0.847568 UP TO R = 2.38000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.646869 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.4031 2.187310.0434 0.0107 0.7442 1.4431 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: 1.2990 -0.5904 0.0147 -0.6847 9.9819 -3.1210 0.0002 -2.7262 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.1041 0.0790 2.1726 0.0999 0.0615 0.2124 0.0105 0.2511 :VZZ002: EFG INSIDE SPHERE 2 = -4.107183 UP TO R = 2.11000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 60.000000 :SUM : SUM OF EIGENVALUES = -103.136014869 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 76.9827335081 = 26.1535099454 sum_i Sigma_oo(i)*n(i)/2= 81.7883644723 *n/2= 81.8041798647 :EORB -0.708739604186 ------- FeSe.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.460613385 Ry :2S 001: 2S -59.385644081 Ry :2PP001: 2P* -51.087710510 Ry :2P 001: 2P -50.170301144 Ry :3S 001: 3S -6.057630510 Ry 2.ATOM Se 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 1418.799 0.000 0.000 -1418.799 :1S 002: 1S -918.025160717 Ry :2S 002: 2S -117.290923733 Ry :2PP002: 2P* -105.138494614 Ry :2P 002: 2P -102.069116469 Ry :3S 002: 3S -14.904248875 Ry :3PP002: 3P* -10.748953522 Ry :3P 002: 3P -10.317405313 Ry ------- FeSe.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.825681 0.000000 14883.052182 14888.877863 :RTO002: 2 54.268977 0.000000 39112.289712 39166.558688 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 6.6157116 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0443213 :NTO002: TOTAL CHARGE IN SPHERE 2 = 31.6464713 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 120.00000 119.99730 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 6.6179918 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0446433 :OTO002: TOTAL CHARGE IN SPHERE 2 = 31.6463608 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 120.00000 120.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0003682 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0001691 :DIS : CHARGE DISTANCE ( 0.0003682 for atom 1 spin 1) 0.0002687 :BIG check (qbig,qrms,qtot) 0.123D-03 0.203D-03 0.269D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 8.77643 DISTAN 0.0002200 :CHARG: CLM CHARGE TOTAL 3.20592 DISTAN 0.0004642 :REDuction and DMIX in Broyd: 1.0991 0.2000 :INFO : Dynamic rescale 0.406D+01 :INFO : Number of Memory Steps 8 Skipping 160 :INFO : Reduction 0.9863 Expected 0.1729 Next 0.1122 All 0.9909 :INFO : Bounds 0.314D-01 0.200D+00 0.891D+00 0.314D-01 :DIRM : MEMORY 8/8 RESCALE 4.056 RED 0.986 PRED 0.173 NEXT 0.112 :INFO : DMIXM and Projections 0.314D-01 0.112D+00 :DIRP : |BROYD|= 0.993D-03 |PRATT|= 0.161D-03 ANGLE= 73.4 DEGREES :DIRB : |BROYD|= 0.259D-02 |PRATT|= 0.878D-03 ANGLE= 55.2 DEGREES MSEC1 MIXING SCHEME WITH 0.031 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 6.6181856 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0446693 :CTO002: TOTAL CHARGE IN SPHERE 2 = 31.6462379 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 120.00000 120.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14812.661865 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 370.903 0.000 0.000 370.903 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 370.903 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 370.903000000 partial forces ------- FeSe.scf0 -------- --------- :ITE685:685. ITERATION --------- :NATO : 2 INDEPENDEND AND 4 TOTAL ATOMS IN UNITCELL SUBSTANCE: FeSe LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.12881 7.12881 10.43450 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 530.28024 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 80 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.31313E+00 :EFG001: EFG = 0.42966 *10**21 V / m**2 V20 TOT/SRF= 0.37210 -0.05168 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.21483 0.00000 0.00000 -0.21483 0.00000 0.00000 0.00000 -0.21483 0.00000 0.00000 -0.21483 0.00000 0.00000 0.00000 0.42966 0.00000 0.00000 0.42966 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 Se VCOUL-ZERO = 0.13075E+00 :EFG002: EFG = -4.16048 *10**21 V / m**2 V20 TOT/SRF= -3.60308 0.01030 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 2.08024 0.00000 0.00000 2.08024 0.00000 0.00000 0.00000 2.08024 0.00000 0.00000 2.08024 0.00000 0.00000 0.00000 -4.16048 0.00000 0.00000 -4.16048 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 1792.202 0.000 0.000 1792.202 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.5498971E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.5498971E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4436552E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4436552E-03 :DEN : DENSITY INTEGRALS = -6223.958126 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.65993 0.65265 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.42774 -0.65993 -0.76781 v5,v5c,v5x 0.17335 0.65265 -0.47930 :VZERY:v0,v0c,v0x -0.69294 0.00000 -0.69294 v5,v5c,v5x -0.69294 0.00000 -0.69294 :VZERX:v0,v0c,v0x 0.07552 0.75348 -0.67796 v5,v5c,v5x 0.07552 0.75348 -0.67796 ------- FeSe.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5675 E(BOTTOM)= -3.605 E(TOP)= -3.530 LOCAL ORBITAL :E2_0001: E( 2)= 0.2350 E(BOTTOM)= -0.010 E(TOP)= 0.480 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Se :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= 0.3000 APW+lo :E2_0002: E( 2)= -3.1250 E(BOTTOM)= -3.160 E(TOP)= -3.090 LOCAL ORBITAL :E0_0002: E( 0)= -1.0100 E(BOTTOM)= -1.550 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 551LOs: 54 RKM= 7.99 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5714984 -3.5714984 -3.5630284 -3.5630284 -3.5593888 :EIG00006: -3.5575085 -3.1218727 -3.1218131 -3.1213585 -3.1213375 :EIG00011: -3.1209474 -3.1209474 -3.1208996 -3.1208996 -3.1202366 :EIG00016: -3.1201933 -0.6606711 -0.5692587 -0.0391841 0.0779812 :EIG00021: 0.0947231 0.0947231 0.1503297 0.1592913 0.1592913 :EIG00026: 0.2836567 0.2865768 0.3283204 0.3442041 0.3442041 :EIG00031: 0.3774227 0.4276169 0.5277753 0.5277753 0.5881692 :EIG00036: 0.7358290 0.7979977 0.8920771 0.8920771 0.9149995 :EIG00041: 1.2867931 1.3449233 1.3578180 1.3700374 1.3755254 :EIG00046: 1.3789306 1.3789306 1.4300677 1.4678505 1.4678505 :EIG00051: 1.5871640 1.5871640 1.6774510 1.7094261 1.8902782 :EIG00056: 1.9661529 ******************************************************** :KPT : NUMBER OF K-POINTS: 819 ------- FeSe.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00022: 22 0.082036 0.146833 2.00000000 :BAN00023: 23 0.100379 0.157647 2.00000000 :BAN00024: 24 0.121159 0.179256 2.00000000 :BAN00025: 25 0.156326 0.239838 2.00000000 :BAN00026: 26 0.201247 0.287448 2.00000000 :BAN00027: 27 0.222257 0.300013 2.00000000 :BAN00028: 28 0.224452 0.328320 2.00000000 :BAN00029: 29 0.268077 0.358146 1.92518700 :BAN00030: 30 0.268081 0.358146 1.86109986 :BAN00031: 31 0.305555 0.453835 0.11779879 :BAN00032: 32 0.305819 0.455072 0.09591435 :BAN00033: 33 0.392222 0.527775 0.00000000 :BAN00034: 34 0.392222 0.527775 0.00000000 :BAN00035: 35 0.588169 0.851654 0.00000000 :BAN00036: 36 0.695039 0.862318 0.00000000 :BAN00037: 37 0.771332 0.970638 0.00000000 Energy to separate low and high energystates: -0.08918 :NLDA : NUMBER OF ELECTRONS = 60.000 :FLDA : F E R M I - ENERGY = 0.82877 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 60.000 :FER : F E R M I - ENERGY = 0.42221 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.045388 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3852 6.4398 6.1761 0.0345 2.1287 4.3111 0.0000 1.3584 1.2310 1.2405 2.3462 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0625 -0.6213 6.0476 -3.5345 0.0564 -0.6157 0.0065 -0.7518 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3227 0.0522 0.3922 0.1029 6.1197 0.2524 0.0281 0.1454 :VZZ001: EFG INSIDE SPHERE 1 = 0.842719 UP TO R = 2.38000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.646886 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.4031 2.187310.0434 0.0107 0.7442 1.4431 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: 1.2990 -0.5904 0.0147 -0.6847 9.9819 -3.1210 0.0002 -2.7266 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.1041 0.0790 2.1726 0.0999 0.0615 0.2123 0.0105 0.2511 :VZZ002: EFG INSIDE SPHERE 2 = -4.106147 UP TO R = 2.11000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 60.000000 :SUM : SUM OF EIGENVALUES = -103.139118591 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 76.9827335081 = 26.1535099454 sum_i Sigma_oo(i)*n(i)/2= 81.7883644723 *n/2= 81.8041798647 :EORB -0.708739604186 ------- FeSe.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.460710618 Ry :2S 001: 2S -59.385727804 Ry :2PP001: 2P* -51.087796043 Ry :2P 001: 2P -50.170386510 Ry :3S 001: 3S -6.057680263 Ry 2.ATOM Se 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 1420.197 0.000 0.000 -1420.197 :1S 002: 1S -918.025179223 Ry :2S 002: 2S -117.290964736 Ry :2PP002: 2P* -105.138531647 Ry :2P 002: 2P -102.069154048 Ry :3S 002: 3S -14.904322474 Ry :3PP002: 3P* -10.749026613 Ry :3P 002: 3P -10.317478692 Ry ------- FeSe.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.825692 0.000000 14883.054248 14888.879940 :RTO002: 2 54.270576 0.000000 39112.289778 39166.560355 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 6.6154104 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0444546 :NTO002: TOTAL CHARGE IN SPHERE 2 = 31.6464886 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 120.00000 119.99730 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 6.6181856 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0446693 :OTO002: TOTAL CHARGE IN SPHERE 2 = 31.6462379 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 120.00000 120.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0002260 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0002328 :DIS : CHARGE DISTANCE ( 0.0002328 for atom 2 spin 1) 0.0002294 :BIG check (qbig,qrms,qtot) 0.776D-04 0.162D-03 0.229D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 8.77607 DISTAN 0.0002163 :CHARG: CLM CHARGE TOTAL 3.20592 DISTAN 0.0004389 :REDuction and DMIX in Broyd: 1.0991 0.2000 :INFO : Dynamic rescale 0.411D+01 :INFO : Number of Memory Steps 8 Skipping 161 :INFO : Reduction 0.9643 Expected 0.1122 Next 0.0846 All 0.9467 :INFO : Bounds 0.331D-01 0.200D+00 0.118D+01 0.331D-01 :DIRM : MEMORY 8/8 RESCALE 4.106 RED 0.964 PRED 0.112 NEXT 0.085 :INFO : DMIXM and Projections 0.331D-01 0.846D-01 :DIRP : |BROYD|= 0.547D-03 |PRATT|= 0.169D-03 ANGLE= 83.5 DEGREES :DIRB : |BROYD|= 0.104D-02 |PRATT|= 0.878D-03 ANGLE= 82.1 DEGREES MSEC1 MIXING SCHEME WITH 0.033 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 6.6182572 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0446212 :CTO002: TOTAL CHARGE IN SPHERE 2 = 31.6462502 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 120.00000 120.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14812.661896 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 372.005 0.000 0.000 372.005 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 372.005 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 372.005000000 partial forces ------- FeSe.scf0 -------- --------- :ITE686:686. ITERATION --------- :NATO : 2 INDEPENDEND AND 4 TOTAL ATOMS IN UNITCELL SUBSTANCE: FeSe LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.12881 7.12881 10.43450 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 530.28024 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 80 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.31316E+00 :EFG001: EFG = 0.43062 *10**21 V / m**2 V20 TOT/SRF= 0.37293 -0.05163 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.21531 0.00000 0.00000 -0.21531 0.00000 0.00000 0.00000 -0.21531 0.00000 0.00000 -0.21531 0.00000 0.00000 0.00000 0.43062 0.00000 0.00000 0.43062 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 Se VCOUL-ZERO = 0.13076E+00 :EFG002: EFG = -4.16715 *10**21 V / m**2 V20 TOT/SRF= -3.60885 0.01029 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 2.08357 0.00000 0.00000 2.08357 0.00000 0.00000 0.00000 2.08357 0.00000 0.00000 2.08357 0.00000 0.00000 0.00000 -4.16715 0.00000 0.00000 -4.16715 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 1790.524 0.000 0.000 1790.524 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.5504599E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.5504599E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4435739E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4435739E-03 :DEN : DENSITY INTEGRALS = -6223.962767 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.65993 0.65264 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.42773 -0.65993 -0.76780 v5,v5c,v5x 0.17334 0.65264 -0.47930 :VZERY:v0,v0c,v0x -0.69294 0.00000 -0.69294 v5,v5c,v5x -0.69294 0.00000 -0.69294 :VZERX:v0,v0c,v0x 0.07554 0.75350 -0.67796 v5,v5c,v5x 0.07554 0.75350 -0.67796 ------- FeSe.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5675 E(BOTTOM)= -3.605 E(TOP)= -3.530 LOCAL ORBITAL :E2_0001: E( 2)= 0.2350 E(BOTTOM)= -0.010 E(TOP)= 0.480 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Se :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= 0.3000 APW+lo :E2_0002: E( 2)= -3.1250 E(BOTTOM)= -3.160 E(TOP)= -3.090 LOCAL ORBITAL :E0_0002: E( 0)= -1.0100 E(BOTTOM)= -1.550 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 551LOs: 54 RKM= 7.99 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5714793 -3.5714793 -3.5630094 -3.5630094 -3.5593796 :EIG00006: -3.5574993 -3.1218275 -3.1217679 -3.1213133 -3.1212922 :EIG00011: -3.1209009 -3.1209009 -3.1208531 -3.1208531 -3.1201899 :EIG00016: -3.1201466 -0.6606509 -0.5692383 -0.0391691 0.0780030 :EIG00021: 0.0947421 0.0947421 0.1503549 0.1593096 0.1593096 :EIG00026: 0.2836691 0.2865864 0.3283427 0.3442195 0.3442195 :EIG00031: 0.3774444 0.4276244 0.5277872 0.5277872 0.5881864 :EIG00036: 0.7358473 0.7980117 0.8920936 0.8920936 0.9150154 :EIG00041: 1.2868012 1.3449287 1.3578318 1.3700497 1.3755351 :EIG00046: 1.3789537 1.3789537 1.4300863 1.4678599 1.4678599 :EIG00051: 1.5871714 1.5871714 1.6774497 1.7094442 1.8902858 :EIG00056: 1.9661666 ******************************************************** :KPT : NUMBER OF K-POINTS: 819 ------- FeSe.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00022: 22 0.082054 0.146852 2.00000000 :BAN00023: 23 0.100398 0.157672 2.00000000 :BAN00024: 24 0.121180 0.179276 2.00000000 :BAN00025: 25 0.156351 0.239860 2.00000000 :BAN00026: 26 0.201264 0.287460 2.00000000 :BAN00027: 27 0.222279 0.300021 2.00000000 :BAN00028: 28 0.224471 0.328343 2.00000000 :BAN00029: 29 0.268096 0.358163 1.92519412 :BAN00030: 30 0.268097 0.358163 1.86108849 :BAN00031: 31 0.305570 0.453849 0.11780400 :BAN00032: 32 0.305835 0.455085 0.09591339 :BAN00033: 33 0.392237 0.527787 0.00000000 :BAN00034: 34 0.392237 0.527787 0.00000000 :BAN00035: 35 0.588186 0.851675 0.00000000 :BAN00036: 36 0.695048 0.862328 0.00000000 :BAN00037: 37 0.771342 0.970654 0.00000000 Energy to separate low and high energystates: -0.08917 :NLDA : NUMBER OF ELECTRONS = 60.000 :FLDA : F E R M I - ENERGY = 0.82879 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 60.000 :FER : F E R M I - ENERGY = 0.42223 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.045351 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3852 6.4398 6.1761 0.0345 2.1287 4.3111 0.0000 1.3585 1.2310 1.2405 2.3462 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0625 -0.6212 6.0476 -3.5345 0.0564 -0.6157 0.0065 -0.7518 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3227 0.0522 0.3921 0.1029 6.1197 0.2524 0.0281 0.1455 :VZZ001: EFG INSIDE SPHERE 1 = 0.840156 UP TO R = 2.38000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.646896 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.4031 2.187310.0434 0.0107 0.7442 1.4431 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: 1.2990 -0.5904 0.0147 -0.6847 9.9819 -3.1210 0.0002 -2.7266 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.1041 0.0790 2.1726 0.0999 0.0615 0.2123 0.0105 0.2511 :VZZ002: EFG INSIDE SPHERE 2 = -4.106705 UP TO R = 2.11000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 60.000000 :SUM : SUM OF EIGENVALUES = -103.137502752 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 76.9827335081 = 26.1535099454 sum_i Sigma_oo(i)*n(i)/2= 81.7883644723 *n/2= 81.8041798647 :EORB -0.708739604186 ------- FeSe.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.460693262 Ry :2S 001: 2S -59.385715848 Ry :2PP001: 2P* -51.087783243 Ry :2P 001: 2P -50.170373779 Ry :3S 001: 3S -6.057665021 Ry 2.ATOM Se 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 1419.199 0.000 0.000 -1419.199 :1S 002: 1S -918.025066170 Ry :2S 002: 2S -117.290874114 Ry :2PP002: 2P* -105.138437055 Ry :2P 002: 2P -102.069060018 Ry :3S 002: 3S -14.904275001 Ry :3PP002: 3P* -10.748979204 Ry :3P 002: 3P -10.317432045 Ry ------- FeSe.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.825571 0.000000 14883.055781 14888.881352 :RTO002: 2 54.270162 0.000000 39112.288434 39166.558596 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 6.6154639 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0444181 :NTO002: TOTAL CHARGE IN SPHERE 2 = 31.6464983 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 120.00000 119.99730 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 6.6182572 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0446212 :OTO002: TOTAL CHARGE IN SPHERE 2 = 31.6462502 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 120.00000 120.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0002119 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0002203 :DIS : CHARGE DISTANCE ( 0.0002203 for atom 2 spin 1) 0.0002161 :BIG check (qbig,qrms,qtot) 0.734D-04 0.153D-03 0.216D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 8.77627 DISTAN 0.0002140 :CHARG: CLM CHARGE TOTAL 3.20592 DISTAN 0.0004349 :REDuction and DMIX in Broyd: 1.0991 0.2000 :INFO : Dynamic rescale 0.416D+01 :INFO : Number of Memory Steps 8 Skipping 162 :INFO : Reduction 0.9903 Expected 0.0846 Next 0.0811 All 0.9909 :INFO : Bounds 0.334D-01 0.200D+00 0.123D+01 0.334D-01 :DIRM : MEMORY 8/8 RESCALE 4.160 RED 0.990 PRED 0.085 NEXT 0.081 :INFO : DMIXM and Projections 0.334D-01 0.811D-01 :DIRP : |BROYD|= 0.121D-03 |PRATT|= 0.171D-03 ANGLE= 108.9 DEGREES :DIRB : |BROYD|= 0.270D-03 |PRATT|= 0.879D-03 ANGLE= 118.6 DEGREES MSEC1 MIXING SCHEME WITH 0.033 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 6.6182602 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0446147 :CTO002: TOTAL CHARGE IN SPHERE 2 = 31.6462552 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 120.00000 120.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14812.661892 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 371.325 0.000 0.000 371.325 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 371.325 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 371.325000000 partial forces ------- FeSe.scf0 -------- --------- :ITE687:687. ITERATION --------- :NATO : 2 INDEPENDEND AND 4 TOTAL ATOMS IN UNITCELL SUBSTANCE: FeSe LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.12881 7.12881 10.43450 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 530.28024 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 80 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.31317E+00 :EFG001: EFG = 0.43038 *10**21 V / m**2 V20 TOT/SRF= 0.37272 -0.05162 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.21519 0.00000 0.00000 -0.21519 0.00000 0.00000 0.00000 -0.21519 0.00000 0.00000 -0.21519 0.00000 0.00000 0.00000 0.43038 0.00000 0.00000 0.43038 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 Se VCOUL-ZERO = 0.13077E+00 :EFG002: EFG = -4.16968 *10**21 V / m**2 V20 TOT/SRF= -3.61105 0.01029 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 2.08484 0.00000 0.00000 2.08484 0.00000 0.00000 0.00000 2.08484 0.00000 0.00000 2.08484 0.00000 0.00000 0.00000 -4.16968 0.00000 0.00000 -4.16968 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 1789.959 0.000 0.000 1789.959 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.5505512E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.5505512E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4435429E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4435429E-03 :DEN : DENSITY INTEGRALS = -6223.964004 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.65993 0.65263 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.42772 -0.65993 -0.76779 v5,v5c,v5x 0.17333 0.65263 -0.47929 :VZERY:v0,v0c,v0x -0.69294 0.00000 -0.69294 v5,v5c,v5x -0.69294 0.00000 -0.69294 :VZERX:v0,v0c,v0x 0.07554 0.75350 -0.67796 v5,v5c,v5x 0.07554 0.75350 -0.67796 ------- FeSe.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5675 E(BOTTOM)= -3.605 E(TOP)= -3.530 LOCAL ORBITAL :E2_0001: E( 2)= 0.2350 E(BOTTOM)= -0.010 E(TOP)= 0.480 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Se :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= 0.3000 APW+lo :E2_0002: E( 2)= -3.1250 E(BOTTOM)= -3.160 E(TOP)= -3.090 LOCAL ORBITAL :E0_0002: E( 0)= -1.0100 E(BOTTOM)= -1.550 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 551LOs: 54 RKM= 7.99 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5714749 -3.5714749 -3.5630050 -3.5630050 -3.5593753 :EIG00006: -3.5574951 -3.1218147 -3.1217552 -3.1213005 -3.1212795 :EIG00011: -3.1208876 -3.1208876 -3.1208398 -3.1208398 -3.1201765 :EIG00016: -3.1201332 -0.6606457 -0.5692330 -0.0391656 0.0780084 :EIG00021: 0.0947476 0.0947476 0.1503615 0.1593145 0.1593145 :EIG00026: 0.2836734 0.2865895 0.3283478 0.3442240 0.3442240 :EIG00031: 0.3774497 0.4276250 0.5277901 0.5277901 0.5881908 :EIG00036: 0.7358518 0.7980148 0.8920972 0.8920972 0.9150186 :EIG00041: 1.2868018 1.3449285 1.3578346 1.3700517 1.3755361 :EIG00046: 1.3789599 1.3789599 1.4300906 1.4678609 1.4678609 :EIG00051: 1.5871719 1.5871719 1.6774497 1.7094483 1.8902881 :EIG00056: 1.9661689 ******************************************************** :KPT : NUMBER OF K-POINTS: 819 ------- FeSe.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00022: 22 0.082059 0.146857 2.00000000 :BAN00023: 23 0.100403 0.157679 2.00000000 :BAN00024: 24 0.121186 0.179282 2.00000000 :BAN00025: 25 0.156357 0.239866 2.00000000 :BAN00026: 26 0.201269 0.287465 2.00000000 :BAN00027: 27 0.222286 0.300023 2.00000000 :BAN00028: 28 0.224477 0.328348 2.00000000 :BAN00029: 29 0.268101 0.358168 1.92519494 :BAN00030: 30 0.268102 0.358168 1.86108283 :BAN00031: 31 0.305576 0.453852 0.11780710 :BAN00032: 32 0.305840 0.455088 0.09591512 :BAN00033: 33 0.392242 0.527790 0.00000000 :BAN00034: 34 0.392242 0.527790 0.00000000 :BAN00035: 35 0.588191 0.851681 0.00000000 :BAN00036: 36 0.695050 0.862330 0.00000000 :BAN00037: 37 0.771343 0.970657 0.00000000 Energy to separate low and high energystates: -0.08917 :NLDA : NUMBER OF ELECTRONS = 60.000 :FLDA : F E R M I - ENERGY = 0.82879 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 60.000 :FER : F E R M I - ENERGY = 0.42223 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.045334 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3852 6.4398 6.1761 0.0345 2.1287 4.3111 0.0000 1.3585 1.2310 1.2405 2.3462 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0625 -0.6212 6.0476 -3.5345 0.0564 -0.6157 0.0065 -0.7518 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3227 0.0523 0.3921 0.1029 6.1197 0.2524 0.0281 0.1455 :VZZ001: EFG INSIDE SPHERE 1 = 0.840224 UP TO R = 2.38000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.646901 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.4031 2.187410.0434 0.0107 0.7442 1.4431 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: 1.2990 -0.5904 0.0147 -0.6847 9.9819 -3.1210 0.0002 -2.7266 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.1041 0.0790 2.1726 0.0999 0.0615 0.2123 0.0105 0.2511 :VZZ002: EFG INSIDE SPHERE 2 = -4.106887 UP TO R = 2.11000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 60.000000 :SUM : SUM OF EIGENVALUES = -103.137053863 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 76.9827335081 = 26.1535099454 sum_i Sigma_oo(i)*n(i)/2= 81.7883644723 *n/2= 81.8041798647 :EORB -0.708739604186 ------- FeSe.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.460691928 Ry :2S 001: 2S -59.385714853 Ry :2PP001: 2P* -51.087782222 Ry :2P 001: 2P -50.170372758 Ry :3S 001: 3S -6.057660929 Ry 2.ATOM Se 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 1418.867 0.000 0.000 -1418.867 :1S 002: 1S -918.025035736 Ry :2S 002: 2S -117.290848688 Ry :2PP002: 2P* -105.138410685 Ry :2P 002: 2P -102.069033780 Ry :3S 002: 3S -14.904261458 Ry :3PP002: 3P* -10.748965700 Ry :3P 002: 3P -10.317418767 Ry ------- FeSe.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.825526 0.000000 14883.056092 14888.881618 :RTO002: 2 54.270011 0.000000 39112.288072 39166.558083 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 6.6154884 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0444008 :NTO002: TOTAL CHARGE IN SPHERE 2 = 31.6465034 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 120.00000 119.99730 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 6.6182602 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0446147 :OTO002: TOTAL CHARGE IN SPHERE 2 = 31.6462552 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 120.00000 120.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0002245 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0002248 :DIS : CHARGE DISTANCE ( 0.0002248 for atom 2 spin 1) 0.0002247 :BIG check (qbig,qrms,qtot) 0.749D-04 0.159D-03 0.225D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 8.77629 DISTAN 0.0002156 :CHARG: CLM CHARGE TOTAL 3.20592 DISTAN 0.0004371 :REDuction and DMIX in Broyd: 1.0991 0.2000 :INFO : Dynamic rescale 0.421D+01 :INFO : Number of Memory Steps 8 Skipping 163 :INFO : Reduction 1.0062 Expected 0.0811 Next 0.0617 All 1.0052 :INFO : Bounds 0.333D-01 0.200D+00 0.162D+01 0.333D-01 :DIRM : MEMORY 8/8 RESCALE 4.215 RED 1.006 PRED 0.081 NEXT 0.062 :INFO : DMIXM and Projections 0.333D-01 0.617D-01 :DIRP : |BROYD|= 0.858D-03 |PRATT|= 0.174D-03 ANGLE= 132.9 DEGREES :DIRB : |BROYD|= 0.246D-02 |PRATT|= 0.879D-03 ANGLE= 142.2 DEGREES MSEC1 MIXING SCHEME WITH 0.033 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 6.6181689 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0446835 :CTO002: TOTAL CHARGE IN SPHERE 2 = 31.6462320 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 120.00000 120.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14812.661889 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 371.092 0.000 0.000 371.092 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 371.092 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 371.092000000 partial forces ------- FeSe.scf0 -------- --------- :ITE688:688. ITERATION --------- :NATO : 2 INDEPENDEND AND 4 TOTAL ATOMS IN UNITCELL SUBSTANCE: FeSe LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.12881 7.12881 10.43450 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 530.28024 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 80 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.31317E+00 :EFG001: EFG = 0.42562 *10**21 V / m**2 V20 TOT/SRF= 0.36860 -0.05170 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.21281 0.00000 0.00000 -0.21281 0.00000 0.00000 0.00000 -0.21281 0.00000 0.00000 -0.21281 0.00000 0.00000 0.00000 0.42562 0.00000 0.00000 0.42562 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 Se VCOUL-ZERO = 0.13075E+00 :EFG002: EFG = -4.19372 *10**21 V / m**2 V20 TOT/SRF= -3.63187 0.01030 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 2.09686 0.00000 0.00000 2.09686 0.00000 0.00000 0.00000 2.09686 0.00000 0.00000 2.09686 0.00000 0.00000 0.00000 -4.19372 0.00000 0.00000 -4.19372 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 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 0.5503477E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.5503477E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4433931E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4433931E-03 :DEN : DENSITY INTEGRALS = -6223.961793 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.65992 0.65260 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.42770 -0.65992 -0.76778 v5,v5c,v5x 0.17331 0.65260 -0.47929 :VZERY:v0,v0c,v0x -0.69294 0.00000 -0.69294 v5,v5c,v5x -0.69294 0.00000 -0.69294 :VZERX:v0,v0c,v0x 0.07552 0.75347 -0.67795 v5,v5c,v5x 0.07552 0.75347 -0.67795 ------- FeSe.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5675 E(BOTTOM)= -3.605 E(TOP)= -3.530 LOCAL ORBITAL :E2_0001: E( 2)= 0.2350 E(BOTTOM)= -0.010 E(TOP)= 0.480 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Se :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= 0.3000 APW+lo :E2_0002: E( 2)= -3.1250 E(BOTTOM)= -3.160 E(TOP)= -3.090 LOCAL ORBITAL :E0_0002: E( 0)= -1.0100 E(BOTTOM)= -1.550 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 551LOs: 54 RKM= 7.99 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5714989 -3.5714989 -3.5630291 -3.5630291 -3.5593644 :EIG00006: -3.5574842 -3.1218360 -3.1217764 -3.1213221 -3.1213011 :EIG00011: -3.1209050 -3.1209050 -3.1208572 -3.1208572 -3.1201923 :EIG00016: -3.1201490 -0.6606625 -0.5692505 -0.0391828 0.0779848 :EIG00021: 0.0947406 0.0947406 0.1503400 0.1593026 0.1593026 :EIG00026: 0.2836786 0.2865904 0.3283191 0.3442188 0.3442188 :EIG00031: 0.3774264 0.4276068 0.5277787 0.5277787 0.5881787 :EIG00036: 0.7358330 0.7980076 0.8920793 0.8920793 0.9150146 :EIG00041: 1.2867865 1.3449169 1.3578171 1.3700378 1.3755205 :EIG00046: 1.3789493 1.3789493 1.4300802 1.4678475 1.4678475 :EIG00051: 1.5871558 1.5871558 1.6774424 1.7094361 1.8902748 :EIG00056: 1.9661510 ******************************************************** :KPT : NUMBER OF K-POINTS: 819 ------- FeSe.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00022: 22 0.082052 0.146841 2.00000000 :BAN00023: 23 0.100381 0.157658 2.00000000 :BAN00024: 24 0.121174 0.179271 2.00000000 :BAN00025: 25 0.156336 0.239850 2.00000000 :BAN00026: 26 0.201262 0.287470 2.00000000 :BAN00027: 27 0.222269 0.300022 2.00000000 :BAN00028: 28 0.224471 0.328319 2.00000000 :BAN00029: 29 0.268090 0.358162 1.92517554 :BAN00030: 30 0.268098 0.358162 1.86106851 :BAN00031: 31 0.305573 0.453837 0.11781886 :BAN00032: 32 0.305838 0.455074 0.09593709 :BAN00033: 33 0.392231 0.527779 0.00000000 :BAN00034: 34 0.392231 0.527779 0.00000000 :BAN00035: 35 0.588179 0.851669 0.00000000 :BAN00036: 36 0.695040 0.862316 0.00000000 :BAN00037: 37 0.771328 0.970642 0.00000000 Energy to separate low and high energystates: -0.08918 :NLDA : NUMBER OF ELECTRONS = 60.000 :FLDA : F E R M I - ENERGY = 0.82878 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 60.000 :FER : F E R M I - ENERGY = 0.42222 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.045296 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3852 6.4398 6.1761 0.0345 2.1287 4.3111 0.0000 1.3584 1.2311 1.2405 2.3460 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0625 -0.6213 6.0476 -3.5345 0.0564 -0.6157 0.0065 -0.7518 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3227 0.0522 0.3921 0.1029 6.1196 0.2524 0.0281 0.1454 :VZZ001: EFG INSIDE SPHERE 1 = 0.850159 UP TO R = 2.38000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.646934 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.4031 2.187410.0434 0.0107 0.7442 1.4432 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: 1.2990 -0.5904 0.0147 -0.6847 9.9819 -3.1210 0.0002 -2.7267 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.1041 0.0790 2.1726 0.0999 0.0615 0.2123 0.0105 0.2511 :VZZ002: EFG INSIDE SPHERE 2 = -4.106886 UP TO R = 2.11000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 60.000000 :SUM : SUM OF EIGENVALUES = -103.137933945 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 76.9827335081 = 26.1535099454 sum_i Sigma_oo(i)*n(i)/2= 81.7883644723 *n/2= 81.8041798647 :EORB -0.708739604186 ------- FeSe.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.460740731 Ry :2S 001: 2S -59.385752074 Ry :2PP001: 2P* -51.087821358 Ry :2P 001: 2P -50.170411726 Ry :3S 001: 3S -6.057674345 Ry 2.ATOM Se 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 1418.699 0.000 0.000 -1418.699 :1S 002: 1S -918.025044443 Ry :2S 002: 2S -117.290855873 Ry :2PP002: 2P* -105.138417683 Ry :2P 002: 2P -102.069040791 Ry :3S 002: 3S -14.904280299 Ry :3PP002: 3P* -10.748984564 Ry :3P 002: 3P -10.317437871 Ry ------- FeSe.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.825430 0.000000 14883.055751 14888.881181 :RTO002: 2 54.270214 0.000000 39112.288236 39166.558450 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 6.6154995 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0443626 :NTO002: TOTAL CHARGE IN SPHERE 2 = 31.6465361 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 120.00000 119.99730 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 6.6181689 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0446835 :OTO002: TOTAL CHARGE IN SPHERE 2 = 31.6462320 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 120.00000 120.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0003360 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0002753 :DIS : CHARGE DISTANCE ( 0.0003360 for atom 1 spin 1) 0.0003057 :BIG check (qbig,qrms,qtot) 0.112D-03 0.217D-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 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 8.77576 DISTAN 0.0002436 :CHARG: CLM CHARGE TOTAL 3.20592 DISTAN 0.0004765 :REDuction and DMIX in Broyd: 1.0990 0.2000 :INFO : Dynamic rescale 0.426D+01 :INFO : Number of Memory Steps 8 Skipping 164 :INFO : Reduction 1.1102 Expected 0.0617 Next 0.0501 All 1.0916 :INFO : Bounds 0.305D-01 0.200D+00 0.200D+01 0.305D-01 :DIRM : MEMORY 8/8 RESCALE 4.263 RED 1.110 PRED 0.062 NEXT 0.050 :INFO : DMIXM and Projections 0.305D-01 0.501D-01 :DIRP : |BROYD|= 0.378D-03 |PRATT|= 0.182D-03 ANGLE= 149.7 DEGREES :DIRB : |BROYD|= 0.122D-02 |PRATT|= 0.880D-03 ANGLE= 148.3 DEGREES MSEC1 MIXING SCHEME WITH 0.030 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 6.6181777 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0446865 :CTO002: TOTAL CHARGE IN SPHERE 2 = 31.6462247 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 120.00000 120.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14812.661875 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 370.975 0.000 0.000 370.975 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 370.975 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 370.975000000 partial forces ------- FeSe.scf0 -------- --------- :ITE689:689. ITERATION --------- :NATO : 2 INDEPENDEND AND 4 TOTAL ATOMS IN UNITCELL SUBSTANCE: FeSe LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.12881 7.12881 10.43450 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 530.28024 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 80 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.31316E+00 :EFG001: EFG = 0.42234 *10**21 V / m**2 V20 TOT/SRF= 0.36576 -0.05175 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.21117 0.00000 0.00000 -0.21117 0.00000 0.00000 0.00000 -0.21117 0.00000 0.00000 -0.21117 0.00000 0.00000 0.00000 0.42234 0.00000 0.00000 0.42234 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 Se VCOUL-ZERO = 0.13075E+00 :EFG002: EFG = -4.20794 *10**21 V / m**2 V20 TOT/SRF= -3.64419 0.01030 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 2.10397 0.00000 0.00000 2.10397 0.00000 0.00000 0.00000 2.10397 0.00000 0.00000 2.10397 0.00000 0.00000 0.00000 -4.20794 0.00000 0.00000 -4.20794 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 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 0.5504875E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.5504875E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4432916E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4432916E-03 :DEN : DENSITY INTEGRALS = -6223.961569 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.65995 0.65261 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.42771 -0.65995 -0.76776 v5,v5c,v5x 0.17332 0.65261 -0.47930 :VZERY:v0,v0c,v0x -0.69294 0.00000 -0.69294 v5,v5c,v5x -0.69294 0.00000 -0.69294 :VZERX:v0,v0c,v0x 0.07552 0.75347 -0.67794 v5,v5c,v5x 0.07552 0.75347 -0.67794 ------- FeSe.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5675 E(BOTTOM)= -3.605 E(TOP)= -3.530 LOCAL ORBITAL :E2_0001: E( 2)= 0.2350 E(BOTTOM)= -0.010 E(TOP)= 0.480 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Se :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= 0.3000 APW+lo :E2_0002: E( 2)= -3.1250 E(BOTTOM)= -3.160 E(TOP)= -3.090 LOCAL ORBITAL :E0_0002: E( 0)= -1.0100 E(BOTTOM)= -1.550 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 551LOs: 54 RKM= 7.99 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5715050 -3.5715050 -3.5630352 -3.5630352 -3.5593510 :EIG00006: -3.5574707 -3.1218442 -3.1217846 -3.1213305 -3.1213094 :EIG00011: -3.1209110 -3.1209110 -3.1208632 -3.1208632 -3.1201975 :EIG00016: -3.1201542 -0.6606665 -0.5692546 -0.0391865 0.0779757 :EIG00021: 0.0947413 0.0947413 0.1503313 0.1593011 0.1593011 :EIG00026: 0.2836870 0.2865976 0.3283082 0.3442218 0.3442218 :EIG00031: 0.3774191 0.4276056 0.5277801 0.5277801 0.5881755 :EIG00036: 0.7358267 0.7980109 0.8920745 0.8920745 0.9150202 :EIG00041: 1.2867878 1.3449187 1.3578145 1.3700385 1.3755192 :EIG00046: 1.3789460 1.3789460 1.4300797 1.4678486 1.4678486 :EIG00051: 1.5871558 1.5871558 1.6774382 1.7094354 1.8902685 :EIG00056: 1.9661493 ******************************************************** :KPT : NUMBER OF K-POINTS: 819 ------- FeSe.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00022: 22 0.082052 0.146838 2.00000000 :BAN00023: 23 0.100374 0.157650 2.00000000 :BAN00024: 24 0.121172 0.179270 2.00000000 :BAN00025: 25 0.156328 0.239846 2.00000000 :BAN00026: 26 0.201263 0.287479 2.00000000 :BAN00027: 27 0.222264 0.300028 2.00000000 :BAN00028: 28 0.224472 0.328308 2.00001062 :BAN00029: 29 0.268088 0.358164 1.92515432 :BAN00030: 30 0.268100 0.358164 1.86106491 :BAN00031: 31 0.305577 0.453837 0.11782223 :BAN00032: 32 0.305842 0.455074 0.09594792 :BAN00033: 33 0.392231 0.527780 0.00000000 :BAN00034: 34 0.392231 0.527780 0.00000000 :BAN00035: 35 0.588175 0.851668 0.00000000 :BAN00036: 36 0.695040 0.862316 0.00000000 :BAN00037: 37 0.771328 0.970639 0.00000000 Energy to separate low and high energystates: -0.08919 :NLDA : NUMBER OF ELECTRONS = 60.000 :FLDA : F E R M I - ENERGY = 0.82878 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 60.000 :FER : F E R M I - ENERGY = 0.42222 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.045286 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3852 6.4398 6.1760 0.0345 2.1287 4.3111 0.0000 1.3583 1.2312 1.2406 2.3460 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0625 -0.6213 6.0476 -3.5345 0.0564 -0.6157 0.0065 -0.7518 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3227 0.0522 0.3921 0.1029 6.1196 0.2524 0.0281 0.1454 :VZZ001: EFG INSIDE SPHERE 1 = 0.855761 UP TO R = 2.38000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.646942 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.4031 2.187410.0434 0.0107 0.7442 1.4432 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: 1.2990 -0.5904 0.0147 -0.6847 9.9819 -3.1210 0.0002 -2.7269 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.1041 0.0790 2.1726 0.0999 0.0615 0.2123 0.0105 0.2511 :VZZ002: EFG INSIDE SPHERE 2 = -4.106567 UP TO R = 2.11000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 60.000000 :SUM : SUM OF EIGENVALUES = -103.138117503 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 76.9827335081 = 26.1535099454 sum_i Sigma_oo(i)*n(i)/2= 81.7883644723 *n/2= 81.8041798647 :EORB -0.708739604186 ------- FeSe.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.460731687 Ry :2S 001: 2S -59.385745531 Ry :2PP001: 2P* -51.087814359 Ry :2P 001: 2P -50.170404769 Ry :3S 001: 3S -6.057673660 Ry 2.ATOM Se 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 1418.710 0.000 0.000 -1418.710 :1S 002: 1S -918.025046113 Ry :2S 002: 2S -117.290860560 Ry :2PP002: 2P* -105.138421904 Ry :2P 002: 2P -102.069045076 Ry :3S 002: 3S -14.904287244 Ry :3PP002: 3P* -10.748991442 Ry :3P 002: 3P -10.317444749 Ry ------- FeSe.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.825439 0.000000 14883.055867 14888.881306 :RTO002: 2 54.270378 0.000000 39112.288385 39166.558763 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 6.6155004 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0443534 :NTO002: TOTAL CHARGE IN SPHERE 2 = 31.6465448 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 120.00000 119.99730 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 6.6181777 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0446865 :OTO002: TOTAL CHARGE IN SPHERE 2 = 31.6462247 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 120.00000 120.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0003268 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0002867 :DIS : CHARGE DISTANCE ( 0.0003268 for atom 1 spin 1) 0.0003068 :BIG check (qbig,qrms,qtot) 0.109D-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 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 8.77561 DISTAN 0.0002586 :CHARG: CLM CHARGE TOTAL 3.20592 DISTAN 0.0004973 :REDuction and DMIX in Broyd: 1.0990 0.2000 :INFO : Dynamic rescale 0.429D+01 :INFO : Number of Memory Steps 8 Skipping 165 :INFO : Reduction 1.0525 Expected 0.0501 Next 0.0479 All 1.0444 :INFO : Bounds 0.292D-01 0.200D+00 0.209D+01 0.292D-01 :DIRM : MEMORY 8/8 RESCALE 4.286 RED 1.052 PRED 0.050 NEXT 0.048 :INFO : DMIXM and Projections 0.292D-01 0.479D-01 :DIRP : |BROYD|= 0.305D-04 |PRATT|= 0.186D-03 ANGLE= 136.9 DEGREES :DIRB : |BROYD|= 0.882D-04 |PRATT|= 0.880D-03 ANGLE= 141.2 DEGREES MSEC1 MIXING SCHEME WITH 0.029 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 6.6181817 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0446852 :CTO002: TOTAL CHARGE IN SPHERE 2 = 31.6462239 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 120.00000 120.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14812.661873 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 371.028 0.000 0.000 371.028 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 371.028 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 371.028000000 partial forces ------- FeSe.scf0 -------- --------- :ITE690:690. ITERATION --------- :NATO : 2 INDEPENDEND AND 4 TOTAL ATOMS IN UNITCELL SUBSTANCE: FeSe LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.12881 7.12881 10.43450 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 530.28024 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 80 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.31316E+00 :EFG001: EFG = 0.42207 *10**21 V / m**2 V20 TOT/SRF= 0.36552 -0.05175 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.21103 0.00000 0.00000 -0.21103 0.00000 0.00000 0.00000 -0.21103 0.00000 0.00000 -0.21103 0.00000 0.00000 0.00000 0.42207 0.00000 0.00000 0.42207 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 Se VCOUL-ZERO = 0.13075E+00 :EFG002: EFG = -4.20911 *10**21 V / m**2 V20 TOT/SRF= -3.64519 0.01030 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 2.10455 0.00000 0.00000 2.10455 0.00000 0.00000 0.00000 2.10455 0.00000 0.00000 2.10455 0.00000 0.00000 0.00000 -4.20911 0.00000 0.00000 -4.20911 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 1789.755 0.000 0.000 1789.755 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.5505133E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.5505133E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4432834E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4432834E-03 :DEN : DENSITY INTEGRALS = -6223.961585 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.65995 0.65261 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.42771 -0.65995 -0.76776 v5,v5c,v5x 0.17332 0.65261 -0.47930 :VZERY:v0,v0c,v0x -0.69294 0.00000 -0.69294 v5,v5c,v5x -0.69294 0.00000 -0.69294 :VZERX:v0,v0c,v0x 0.07552 0.75347 -0.67794 v5,v5c,v5x 0.07552 0.75347 -0.67794 ------- FeSe.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5675 E(BOTTOM)= -3.605 E(TOP)= -3.530 LOCAL ORBITAL :E2_0001: E( 2)= 0.2350 E(BOTTOM)= -0.010 E(TOP)= 0.480 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Se :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= 0.3000 APW+lo :E2_0002: E( 2)= -3.1250 E(BOTTOM)= -3.160 E(TOP)= -3.090 LOCAL ORBITAL :E0_0002: E( 0)= -1.0100 E(BOTTOM)= -1.550 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 551LOs: 54 RKM= 7.99 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5715053 -3.5715053 -3.5630354 -3.5630354 -3.5593497 :EIG00006: -3.5574694 -3.1218448 -3.1217852 -3.1213311 -3.1213100 :EIG00011: -3.1209114 -3.1209114 -3.1208636 -3.1208636 -3.1201979 :EIG00016: -3.1201546 -0.6606667 -0.5692548 -0.0391866 0.0779751 :EIG00021: 0.0947415 0.0947415 0.1503307 0.1593012 0.1593012 :EIG00026: 0.2836879 0.2865984 0.3283076 0.3442222 0.3442222 :EIG00031: 0.3774186 0.4276058 0.5277804 0.5277804 0.5881753 :EIG00036: 0.7358263 0.7980115 0.8920743 0.8920743 0.9150210 :EIG00041: 1.2867883 1.3449192 1.3578146 1.3700389 1.3755194 :EIG00046: 1.3789459 1.3789459 1.4300799 1.4678490 1.4678490 :EIG00051: 1.5871562 1.5871562 1.6774378 1.7094357 1.8902680 :EIG00056: 1.9661495 ******************************************************** :KPT : NUMBER OF K-POINTS: 819 ------- FeSe.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00022: 22 0.082052 0.146838 2.00000000 :BAN00023: 23 0.100374 0.157649 2.00000000 :BAN00024: 24 0.121172 0.179270 2.00000000 :BAN00025: 25 0.156328 0.239846 2.00000000 :BAN00026: 26 0.201263 0.287480 2.00000000 :BAN00027: 27 0.222263 0.300029 2.00000000 :BAN00028: 28 0.224472 0.328308 2.00000000 :BAN00029: 29 0.268088 0.358165 1.92516411 :BAN00030: 30 0.268100 0.358165 1.86106491 :BAN00031: 31 0.305578 0.453837 0.11782231 :BAN00032: 32 0.305843 0.455074 0.09594868 :BAN00033: 33 0.392231 0.527780 0.00000000 :BAN00034: 34 0.392231 0.527780 0.00000000 :BAN00035: 35 0.588175 0.851668 0.00000000 :BAN00036: 36 0.695041 0.862316 0.00000000 :BAN00037: 37 0.771328 0.970639 0.00000000 Energy to separate low and high energystates: -0.08919 :NLDA : NUMBER OF ELECTRONS = 60.000 :FLDA : F E R M I - ENERGY = 0.82878 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 60.000 :FER : F E R M I - ENERGY = 0.42222 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.045288 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3852 6.4398 6.1760 0.0345 2.1287 4.3111 0.0000 1.3583 1.2312 1.2406 2.3460 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0625 -0.6213 6.0476 -3.5345 0.0564 -0.6157 0.0065 -0.7518 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3227 0.0522 0.3921 0.1029 6.1196 0.2524 0.0281 0.1454 :VZZ001: EFG INSIDE SPHERE 1 = 0.856204 UP TO R = 2.38000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.646943 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.4031 2.187410.0434 0.0107 0.7442 1.4432 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: 1.2990 -0.5904 0.0147 -0.6847 9.9819 -3.1210 0.0002 -2.7269 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.1041 0.0790 2.1726 0.0999 0.0615 0.2123 0.0105 0.2511 :VZZ002: EFG INSIDE SPHERE 2 = -4.106549 UP TO R = 2.11000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 60.000005 :SUM : SUM OF EIGENVALUES = -103.138122017 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 76.9827335081 = 26.1535099454 sum_i Sigma_oo(i)*n(i)/2= 81.7883644723 *n/2= 81.8041798647 :EORB -0.708739604186 ------- FeSe.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.460729797 Ry :2S 001: 2S -59.385744124 Ry :2PP001: 2P* -51.087812864 Ry :2P 001: 2P -50.170403282 Ry :3S 001: 3S -6.057673335 Ry 2.ATOM Se 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 1418.716 0.000 0.000 -1418.716 :1S 002: 1S -918.025045821 Ry :2S 002: 2S -117.290860812 Ry :2PP002: 2P* -105.138422078 Ry :2P 002: 2P -102.069045261 Ry :3S 002: 3S -14.904287759 Ry :3PP002: 3P* -10.748991947 Ry :3P 002: 3P -10.317445252 Ry ------- FeSe.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.825442 0.000000 14883.055900 14888.881343 :RTO002: 2 54.270397 0.000000 39112.288393 39166.558790 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 6.6155002 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0443553 :NTO002: TOTAL CHARGE IN SPHERE 2 = 31.6465456 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 120.00000 119.99730 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 6.6181817 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0446852 :OTO002: TOTAL CHARGE IN SPHERE 2 = 31.6462239 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 120.00000 120.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0003227 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0002878 :DIS : CHARGE DISTANCE ( 0.0003227 for atom 1 spin 1) 0.0003052 :BIG check (qbig,qrms,qtot) 0.108D-03 0.216D-03 0.305D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 8.77561 DISTAN 0.0002596 :CHARG: CLM CHARGE TOTAL 3.20592 DISTAN 0.0004987 :REDuction and DMIX in Broyd: 1.0990 0.2000 :INFO : Dynamic rescale 0.432D+01 :INFO : Number of Memory Steps 8 Skipping 166 :INFO : Reduction 1.0033 Expected 0.0479 Next 0.0433 All 1.0029 :INFO : Bounds 0.291D-01 0.200D+00 0.231D+01 0.291D-01 :DIRM : MEMORY 8/8 RESCALE 4.317 RED 1.003 PRED 0.048 NEXT 0.043 :INFO : DMIXM and Projections 0.291D-01 0.433D-01 :DIRP : |BROYD|= 0.317D-03 |PRATT|= 0.188D-03 ANGLE= 33.3 DEGREES :DIRB : |BROYD|= 0.960D-03 |PRATT|= 0.880D-03 ANGLE= 26.3 DEGREES MSEC1 MIXING SCHEME WITH 0.029 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 6.6182153 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0446642 :CTO002: TOTAL CHARGE IN SPHERE 2 = 31.6462281 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 120.00000 120.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14812.661871 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 371.039 0.000 0.000 371.039 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 371.039 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 371.039000000 partial forces ------- FeSe.scf0 -------- --------- :ITE691:691. ITERATION --------- :NATO : 2 INDEPENDEND AND 4 TOTAL ATOMS IN UNITCELL SUBSTANCE: FeSe LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.12881 7.12881 10.43450 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 530.28024 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 80 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.31316E+00 :EFG001: EFG = 0.42725 *10**21 V / m**2 V20 TOT/SRF= 0.37001 -0.05171 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.21362 0.00000 0.00000 -0.21362 0.00000 0.00000 0.00000 -0.21362 0.00000 0.00000 -0.21362 0.00000 0.00000 0.00000 0.42725 0.00000 0.00000 0.42725 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 Se VCOUL-ZERO = 0.13075E+00 :EFG002: EFG = -4.19933 *10**21 V / m**2 V20 TOT/SRF= -3.63673 0.01030 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 2.09967 0.00000 0.00000 2.09967 0.00000 0.00000 0.00000 2.09967 0.00000 0.00000 2.09967 0.00000 0.00000 0.00000 -4.19933 0.00000 0.00000 -4.19933 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 1789.998 0.000 0.000 1789.998 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.5505113E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.5505113E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4433616E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4433616E-03 :DEN : DENSITY INTEGRALS = -6223.961441 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.65995 0.65262 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.42772 -0.65995 -0.76777 v5,v5c,v5x 0.17332 0.65262 -0.47930 :VZERY:v0,v0c,v0x -0.69294 0.00000 -0.69294 v5,v5c,v5x -0.69294 0.00000 -0.69294 :VZERX:v0,v0c,v0x 0.07553 0.75348 -0.67795 v5,v5c,v5x 0.07553 0.75348 -0.67795 ------- FeSe.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5675 E(BOTTOM)= -3.605 E(TOP)= -3.530 LOCAL ORBITAL :E2_0001: E( 2)= 0.2350 E(BOTTOM)= -0.010 E(TOP)= 0.480 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Se :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= 0.3000 APW+lo :E2_0002: E( 2)= -3.1250 E(BOTTOM)= -3.160 E(TOP)= -3.090 LOCAL ORBITAL :E0_0002: E( 0)= -1.0100 E(BOTTOM)= -1.550 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 551LOs: 54 RKM= 7.99 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5715070 -3.5715070 -3.5630372 -3.5630372 -3.5593780 :EIG00006: -3.5574978 -3.1218371 -3.1217776 -3.1213233 -3.1213022 :EIG00011: -3.1209052 -3.1209052 -3.1208574 -3.1208574 -3.1201923 :EIG00016: -3.1201490 -0.6606624 -0.5692503 -0.0391834 0.0779802 :EIG00021: 0.0947354 0.0947354 0.1503328 0.1593007 0.1593007 :EIG00026: 0.2836691 0.2865835 0.3283108 0.3442116 0.3442116 :EIG00031: 0.3774194 0.4276103 0.5277764 0.5277764 0.5881783 :EIG00036: 0.7358294 0.7980068 0.8920797 0.8920797 0.9150168 :EIG00041: 1.2867902 1.3449205 1.3578185 1.3700413 1.3755234 :EIG00046: 1.3789473 1.3789473 1.4300819 1.4678516 1.4678516 :EIG00051: 1.5871596 1.5871596 1.6774414 1.7094361 1.8902734 :EIG00056: 1.9661524 ******************************************************** :KPT : NUMBER OF K-POINTS: 819 ------- FeSe.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00022: 22 0.082047 0.146840 2.00000000 :BAN00023: 23 0.100378 0.157651 2.00000000 :BAN00024: 24 0.121170 0.179268 2.00000000 :BAN00025: 25 0.156329 0.239843 2.00000000 :BAN00026: 26 0.201254 0.287460 2.00000000 :BAN00027: 27 0.222263 0.300017 2.00000000 :BAN00028: 28 0.224463 0.328311 2.00000000 :BAN00029: 29 0.268080 0.358155 1.92517864 :BAN00030: 30 0.268087 0.358155 1.86108617 :BAN00031: 31 0.305563 0.453834 0.11781953 :BAN00032: 32 0.305828 0.455071 0.09593562 :BAN00033: 33 0.392223 0.527776 0.00000000 :BAN00034: 34 0.392223 0.527776 0.00000000 :BAN00035: 35 0.588178 0.851668 0.00000000 :BAN00036: 36 0.695039 0.862319 0.00000000 :BAN00037: 37 0.771330 0.970642 0.00000000 Energy to separate low and high energystates: -0.08918 :NLDA : NUMBER OF ELECTRONS = 60.000 :FLDA : F E R M I - ENERGY = 0.82878 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 60.000 :FER : F E R M I - ENERGY = 0.42221 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.045360 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3852 6.4398 6.1761 0.0345 2.1287 4.3111 0.0000 1.3584 1.2311 1.2405 2.3461 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0625 -0.6213 6.0476 -3.5345 0.0564 -0.6157 0.0065 -0.7518 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3227 0.0522 0.3921 0.1029 6.1197 0.2524 0.0281 0.1454 :VZZ001: EFG INSIDE SPHERE 1 = 0.848472 UP TO R = 2.38000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.646904 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.4031 2.187410.0434 0.0107 0.7442 1.4431 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: 1.2990 -0.5904 0.0147 -0.6847 9.9819 -3.1210 0.0002 -2.7268 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.1041 0.0790 2.1726 0.0999 0.0615 0.2123 0.0105 0.2511 :VZZ002: EFG INSIDE SPHERE 2 = -4.106226 UP TO R = 2.11000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 60.000000 :SUM : SUM OF EIGENVALUES = -103.138179708 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 76.9827335081 = 26.1535099454 sum_i Sigma_oo(i)*n(i)/2= 81.7883644723 *n/2= 81.8041798647 :EORB -0.708739604186 ------- FeSe.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.460741658 Ry :2S 001: 2S -59.385757849 Ry :2PP001: 2P* -51.087826405 Ry :2P 001: 2P -50.170416836 Ry :3S 001: 3S -6.057684351 Ry 2.ATOM Se 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 1418.873 0.000 0.000 -1418.873 :1S 002: 1S -918.025041270 Ry :2S 002: 2S -117.290856007 Ry :2PP002: 2P* -105.138417376 Ry :2P 002: 2P -102.069040548 Ry :3S 002: 3S -14.904280969 Ry :3PP002: 3P* -10.748985172 Ry :3P 002: 3P -10.317438446 Ry ------- FeSe.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.825484 0.000000 14883.056040 14888.881524 :RTO002: 2 54.270321 0.000000 39112.288284 39166.558605 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 6.6154299 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0444267 :NTO002: TOTAL CHARGE IN SPHERE 2 = 31.6465068 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 120.00000 119.99730 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 6.6182153 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0446642 :OTO002: TOTAL CHARGE IN SPHERE 2 = 31.6462281 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 120.00000 120.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0003093 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0002500 :DIS : CHARGE DISTANCE ( 0.0003093 for atom 1 spin 1) 0.0002796 :BIG check (qbig,qrms,qtot) 0.103D-03 0.199D-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 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 8.77580 DISTAN 0.0002473 :CHARG: CLM CHARGE TOTAL 3.20591 DISTAN 0.0004799 :REDuction and DMIX in Broyd: 1.0990 0.2000 :INFO : Dynamic rescale 0.454D+01 :INFO : Number of Memory Steps 8 Skipping 167 :INFO : Reduction 0.9575 Expected 0.0433 Next 0.2401 All 0.9618 :INFO : Bounds 0.302D-01 0.200D+00 0.417D+00 0.302D-01 :DIRM : MEMORY 8/8 RESCALE 4.539 RED 0.957 PRED 0.043 NEXT 0.240 :INFO : DMIXM and Projections 0.302D-01 0.240D+00 :DIRP : |BROYD|= 0.722D-02 |PRATT|= 0.195D-03 ANGLE= 26.1 DEGREES :DIRB : |BROYD|= 0.233D-01 |PRATT|= 0.882D-03 ANGLE= 25.1 DEGREES MSEC1 MIXING SCHEME WITH 0.030 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 6.6184270 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0445063 :CTO002: TOTAL CHARGE IN SPHERE 2 = 31.6462802 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 120.00000 120.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14812.661891 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 371.125 0.000 0.000 371.125 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 371.125 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 371.125000000 partial forces ------- FeSe.scf0 -------- --------- :ITE692:692. ITERATION --------- :NATO : 2 INDEPENDEND AND 4 TOTAL ATOMS IN UNITCELL SUBSTANCE: FeSe LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.12881 7.12881 10.43450 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 530.28024 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 80 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.31323E+00 :EFG001: EFG = 0.53281 *10**21 V / m**2 V20 TOT/SRF= 0.46143 -0.05086 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.26640 0.00000 0.00000 -0.26640 0.00000 0.00000 0.00000 -0.26640 0.00000 0.00000 -0.26640 0.00000 0.00000 0.00000 0.53281 0.00000 0.00000 0.53281 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 Se VCOUL-ZERO = 0.13080E+00 :EFG002: EFG = -3.98856 *10**21 V / m**2 V20 TOT/SRF= -3.45419 0.01017 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 1.99428 0.00000 0.00000 1.99428 0.00000 0.00000 0.00000 1.99428 0.00000 0.00000 1.99428 0.00000 0.00000 0.00000 -3.98856 0.00000 0.00000 -3.98856 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 1791.151 0.000 0.000 1791.151 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.5506386E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.5506386E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4451313E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4451313E-03 :DEN : DENSITY INTEGRALS = -6223.967374 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.65957 0.65258 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.42750 -0.65957 -0.76793 v5,v5c,v5x 0.17332 0.65258 -0.47926 :VZERY:v0,v0c,v0x -0.69297 0.00000 -0.69297 v5,v5c,v5x -0.69297 0.00000 -0.69297 :VZERX:v0,v0c,v0x 0.07560 0.75363 -0.67803 v5,v5c,v5x 0.07560 0.75363 -0.67803 ------- FeSe.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5675 E(BOTTOM)= -3.605 E(TOP)= -3.530 LOCAL ORBITAL :E2_0001: E( 2)= 0.2350 E(BOTTOM)= -0.010 E(TOP)= 0.480 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Se :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= 0.3000 APW+lo :E2_0002: E( 2)= -3.1250 E(BOTTOM)= -3.160 E(TOP)= -3.090 LOCAL ORBITAL :E0_0002: E( 0)= -1.0100 E(BOTTOM)= -1.550 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 551LOs: 54 RKM= 7.99 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5712719 -3.5712719 -3.5628020 -3.5628020 -3.5596974 :EIG00006: -3.5578177 -3.1217524 -3.1216930 -3.1212365 -3.1212154 :EIG00011: -3.1208530 -3.1208530 -3.1208052 -3.1208052 -3.1201526 :EIG00016: -3.1201093 -0.6605933 -0.5691840 -0.0391038 0.0782050 :EIG00021: 0.0947228 0.0947228 0.1505883 0.1593300 0.1593300 :EIG00026: 0.2834863 0.2864336 0.3286333 0.3441709 0.3441709 :EIG00031: 0.3776828 0.4276736 0.5277636 0.5277636 0.5882343 :EIG00036: 0.7359807 0.7979520 0.8921988 0.8921988 0.9149306 :EIG00041: 1.2868041 1.3449218 1.3578764 1.3700759 1.3755848 :EIG00046: 1.3790206 1.3790206 1.4301063 1.4678651 1.4678651 :EIG00051: 1.5871915 1.5871915 1.6774858 1.7094583 1.8903617 :EIG00056: 1.9662486 ******************************************************** :KPT : NUMBER OF K-POINTS: 819 ------- FeSe.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00022: 22 0.082037 0.146926 2.00000000 :BAN00023: 23 0.100454 0.157893 2.00000000 :BAN00024: 24 0.121226 0.179293 2.00000000 :BAN00025: 25 0.156572 0.239990 2.00000000 :BAN00026: 26 0.201259 0.287275 2.00000000 :BAN00027: 27 0.222419 0.299888 2.00000000 :BAN00028: 28 0.224460 0.328633 2.00000000 :BAN00029: 29 0.268053 0.358129 1.92548399 :BAN00030: 30 0.268053 0.358129 1.86114320 :BAN00031: 31 0.305495 0.453880 0.11771756 :BAN00032: 32 0.305759 0.455114 0.09565526 :BAN00033: 33 0.392259 0.527764 0.00000000 :BAN00034: 34 0.392259 0.527764 0.00000000 :BAN00035: 35 0.588234 0.851700 0.00000000 :BAN00036: 36 0.695049 0.862361 0.00000000 :BAN00037: 37 0.771390 0.970722 0.00000000 Energy to separate low and high energystates: -0.08910 :NLDA : NUMBER OF ELECTRONS = 60.000 :FLDA : F E R M I - ENERGY = 0.82883 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 60.000 :FER : F E R M I - ENERGY = 0.42230 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.045415 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3852 6.4397 6.1762 0.0345 2.1287 4.3110 0.0000 1.3594 1.2292 1.2396 2.3480 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0625 -0.6212 6.0476 -3.5345 0.0564 -0.6156 0.0065 -0.7517 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3227 0.0523 0.3921 0.1030 6.1198 0.2524 0.0281 0.1455 :VZZ001: EFG INSIDE SPHERE 1 = 0.689246 UP TO R = 2.38000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.646845 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.4031 2.187310.0434 0.0107 0.7442 1.4431 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: 1.2990 -0.5903 0.0147 -0.6848 9.9819 -3.1209 0.0002 -2.7252 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.1041 0.0791 2.1726 0.0999 0.0615 0.2124 0.0104 0.2511 :VZZ002: EFG INSIDE SPHERE 2 = -4.110757 UP TO R = 2.11000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 60.000000 :SUM : SUM OF EIGENVALUES = -103.134756697 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 76.9827335081 = 26.1535099454 sum_i Sigma_oo(i)*n(i)/2= 81.7883644723 *n/2= 81.8041798647 :EORB -0.708739604186 ------- FeSe.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.460637983 Ry :2S 001: 2S -59.385689427 Ry :2PP001: 2P* -51.087753428 Ry :2P 001: 2P -50.170344236 Ry :3S 001: 3S -6.057634736 Ry 2.ATOM Se 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 1419.998 0.000 0.000 -1419.998 :1S 002: 1S -918.025084036 Ry :2S 002: 2S -117.290860719 Ry :2PP002: 2P* -105.138429086 Ry :2P 002: 2P -102.069051333 Ry :3S 002: 3S -14.904216875 Ry :3PP002: 3P* -10.748921577 Ry :3P 002: 3P -10.317373919 Ry ------- FeSe.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.825422 0.000000 14883.055941 14888.881364 :RTO002: 2 54.268673 0.000000 39112.288197 39166.556870 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 6.6154378 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0444820 :NTO002: TOTAL CHARGE IN SPHERE 2 = 31.6464476 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 120.00000 119.99730 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 6.6184270 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0445063 :OTO002: TOTAL CHARGE IN SPHERE 2 = 31.6462802 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 120.00000 120.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0002506 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0002094 :DIS : CHARGE DISTANCE ( 0.0002506 for atom 1 spin 1) 0.0002300 :BIG check (qbig,qrms,qtot) 0.835D-04 0.163D-03 0.230D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 8.77908 DISTAN 0.0001288 :CHARG: CLM CHARGE TOTAL 3.20592 DISTAN 0.0001002 :REDuction and DMIX in Broyd: 1.0995 0.2000 :INFO : Dynamic rescale 0.418D+01 :INFO : Number of Memory Steps 8 Skipping 168 :INFO : Reduction 0.3967 Expected 0.2401 Next 0.9507 All 0.2305 :INFO : Bounds 0.605D-01 0.200D+00 0.105D+00 0.605D-01 :DIRM : MEMORY 8/8 RESCALE 4.182 RED 0.397 PRED 0.240 NEXT 0.951 :INFO : DMIXM and Projections 0.605D-01 0.951D+00 :DIRP : |BROYD|= 0.342D-03 |PRATT|= 0.187D-03 ANGLE= 44.8 DEGREES :DIRB : |BROYD|= 0.103D-02 |PRATT|= 0.405D-03 ANGLE= 62.5 DEGREES MSEC1 MIXING SCHEME WITH 0.060 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 6.6183155 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0445421 :CTO002: TOTAL CHARGE IN SPHERE 2 = 31.6463001 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 120.00000 120.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14812.661938 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 371.153 0.000 0.000 371.153 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 0.000 371.153 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 371.153000000 partial forces ------- FeSe.scf0 -------- --------- :ITE693:693. ITERATION --------- :NATO : 2 INDEPENDEND AND 4 TOTAL ATOMS IN UNITCELL SUBSTANCE: FeSe LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.12881 7.12881 10.43450 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 530.28024 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 80 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.31324E+00 :EFG001: EFG = 0.54538 *10**21 V / m**2 V20 TOT/SRF= 0.47231 -0.05082 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.27269 0.00000 0.00000 -0.27269 0.00000 0.00000 0.00000 -0.27269 0.00000 0.00000 -0.27269 0.00000 0.00000 0.00000 0.54538 0.00000 0.00000 0.54538 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 Se VCOUL-ZERO = 0.13080E+00 :EFG002: EFG = -3.99422 *10**21 V / m**2 V20 TOT/SRF= -3.45910 0.01016 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 1.99711 0.00000 0.00000 1.99711 0.00000 0.00000 0.00000 1.99711 0.00000 0.00000 1.99711 0.00000 0.00000 0.00000 -3.99422 0.00000 0.00000 -3.99422 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 1790.554 0.000 0.000 1790.554 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.5504305E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.5504305E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4451234E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4451234E-03 :DEN : DENSITY INTEGRALS = -6223.967865 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.65951 0.65256 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.42744 -0.65951 -0.76793 v5,v5c,v5x 0.17330 0.65256 -0.47926 :VZERY:v0,v0c,v0x -0.69296 0.00000 -0.69296 v5,v5c,v5x -0.69296 0.00000 -0.69296 :VZERX:v0,v0c,v0x 0.07559 0.75361 -0.67802 v5,v5c,v5x 0.07559 0.75361 -0.67802 ------- FeSe.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5675 E(BOTTOM)= -3.605 E(TOP)= -3.530 LOCAL ORBITAL :E2_0001: E( 2)= 0.2350 E(BOTTOM)= -0.010 E(TOP)= 0.480 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Se :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= 0.3000 APW+lo :E2_0002: E( 2)= -3.1250 E(BOTTOM)= -3.160 E(TOP)= -3.090 LOCAL ORBITAL :E0_0002: E( 0)= -1.0100 E(BOTTOM)= -1.550 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 551LOs: 54 RKM= 7.99 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5712526 -3.5712526 -3.5627827 -3.5627827 -3.5597326 :EIG00006: -3.5578529 -3.1217442 -3.1216848 -3.1212284 -3.1212073 :EIG00011: -3.1208434 -3.1208434 -3.1207957 -3.1207957 -3.1201424 :EIG00016: -3.1200991 -0.6605941 -0.5691841 -0.0391088 0.0782170 :EIG00021: 0.0947163 0.0947163 0.1506095 0.1593259 0.1593259 :EIG00026: 0.2834650 0.2864138 0.3286577 0.3441619 0.3441619 :EIG00031: 0.3777081 0.4276685 0.5277558 0.5277558 0.5882312 :EIG00036: 0.7359864 0.7979357 0.8921974 0.8921974 0.9149122 :EIG00041: 1.2867932 1.3449090 1.3578694 1.3700702 1.3755753 :EIG00046: 1.3790182 1.3790182 1.4301002 1.4678556 1.4678556 :EIG00051: 1.5871829 1.5871829 1.6774820 1.7094479 1.8903613 :EIG00056: 1.9662468 ******************************************************** :KPT : NUMBER OF K-POINTS: 819 ------- FeSe.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00022: 22 0.082030 0.146927 2.00000000 :BAN00023: 23 0.100452 0.157913 2.00000000 :BAN00024: 24 0.121226 0.179289 2.00000000 :BAN00025: 25 0.156592 0.240002 2.00000000 :BAN00026: 26 0.201255 0.287254 2.00000000 :BAN00027: 27 0.222428 0.299869 2.00000000 :BAN00028: 28 0.224453 0.328658 2.00000000 :BAN00029: 29 0.268044 0.358122 1.92551542 :BAN00030: 30 0.268044 0.358122 1.86113364 :BAN00031: 31 0.305485 0.453877 0.11771497 :BAN00032: 32 0.305749 0.455110 0.09563597 :BAN00033: 33 0.392259 0.527756 0.00000000 :BAN00034: 34 0.392259 0.527756 0.00000000 :BAN00035: 35 0.588231 0.851695 0.00000000 :BAN00036: 36 0.695041 0.862355 0.00000000 :BAN00037: 37 0.771385 0.970720 0.00000000 Energy to separate low and high energystates: -0.08911 :NLDA : NUMBER OF ELECTRONS = 60.000 :FLDA : F E R M I - ENERGY = 0.82883 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 60.000 :FER : F E R M I - ENERGY = 0.42258 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.044392 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3852 6.4399 6.1750 0.0345 2.1287 4.3112 0.0000 1.3617 1.2206 1.2379 2.3548 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0625 -0.6212 6.0476 -3.5345 0.0564 -0.6156 0.0065 -0.7517 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3228 0.0522 0.3923 0.1030 6.1186 0.2525 0.0281 0.1457 :VZZ001: EFG INSIDE SPHERE 1 = 0.238268 UP TO R = 2.38000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.647362 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.4031 2.187810.0434 0.0107 0.7445 1.4433 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: 1.2990 -0.5903 0.0147 -0.6848 9.9819 -3.1209 0.0002 -2.7251 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.1041 0.0794 2.1731 0.1000 0.0616 0.2127 0.0105 0.2512 :VZZ002: EFG INSIDE SPHERE 2 = -4.136207 UP TO R = 2.11000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 60.000000 :SUM : SUM OF EIGENVALUES = -103.133695068 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.0047420977 = 26.1569288265 sum_i Sigma_oo(i)*n(i)/2= 81.8096840569 *n/2= 81.8084832833 :EORB -0.706136991822 ------- FeSe.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.460636946 Ry :2S 001: 2S -59.385688287 Ry :2PP001: 2P* -51.087752424 Ry :2P 001: 2P -50.170343224 Ry :3S 001: 3S -6.057633842 Ry 2.ATOM Se 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 1419.682 0.000 0.000 -1419.682 :1S 002: 1S -918.025081014 Ry :2S 002: 2S -117.290850668 Ry :2PP002: 2P* -105.138419934 Ry :2P 002: 2P -102.069042047 Ry :3S 002: 3S -14.904207263 Ry :3PP002: 3P* -10.748912129 Ry :3P 002: 3P -10.317364588 Ry ------- FeSe.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.825960 0.000000 14883.055071 14888.881032 :RTO002: 2 54.269037 0.000000 39112.288494 39166.557530 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 6.6164518 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0434585 :NTO002: TOTAL CHARGE IN SPHERE 2 = 31.6469640 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 120.00000 119.99730 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 6.6183155 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0445421 :OTO002: TOTAL CHARGE IN SPHERE 2 = 31.6463001 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 120.00000 120.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0007929 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0006389 :DIS : CHARGE DISTANCE ( 0.0007929 for atom 1 spin 1) 0.0007159 :BIG check (qbig,qrms,qtot) 0.264D-03 0.509D-03 0.716D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 8.77886 DISTAN 0.0002336 :CHARG: CLM CHARGE TOTAL 3.20592 DISTAN 0.0004318 :REDuction and DMIX in Broyd: 1.0986 0.2000 :INFO : Dynamic rescale 0.416D+01 :INFO : Number of Memory Steps 8 Skipping 169 :INFO : Reduction 3.3065 Expected 0.9507 Next 0.1547 All 3.9159 :INFO : Bounds 0.302D-01 0.200D+00 0.647D+00 0.302D-01 :DIRM : MEMORY 8/8 RESCALE 4.156 RED 3.306 PRED 0.951 NEXT 0.155 :INFO : DMIXM and Projections 0.302D-01 0.155D+00 :DIRP : |BROYD|= 0.127D-02 |PRATT|= 0.169D-03 ANGLE= 33.4 DEGREES :DIRB : |BROYD|= 0.480D-02 |PRATT|= 0.792D-03 ANGLE= 39.3 DEGREES MSEC1 MIXING SCHEME WITH 0.030 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 6.6183754 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0445221 :CTO002: TOTAL CHARGE IN SPHERE 2 = 31.6462902 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 120.00000 120.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14812.658426 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 370.872 0.000 0.000 370.872 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 370.872 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 370.872000000 partial forces ------- FeSe.scf0 -------- --------- :ITE694:694. ITERATION --------- :NATO : 2 INDEPENDEND AND 4 TOTAL ATOMS IN UNITCELL SUBSTANCE: FeSe LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.12881 7.12881 10.43450 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 530.28024 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 80 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.31321E+00 :EFG001: EFG = 0.51248 *10**21 V / m**2 V20 TOT/SRF= 0.44382 -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 -0.25624 0.00000 0.00000 -0.25624 0.00000 0.00000 0.00000 -0.25624 0.00000 0.00000 -0.25624 0.00000 0.00000 0.00000 0.51248 0.00000 0.00000 0.51248 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 Se VCOUL-ZERO = 0.13080E+00 :EFG002: EFG = -4.03311 *10**21 V / m**2 V20 TOT/SRF= -3.49278 0.01020 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 2.01656 0.00000 0.00000 2.01656 0.00000 0.00000 0.00000 2.01656 0.00000 0.00000 2.01656 0.00000 0.00000 0.00000 -4.03311 0.00000 0.00000 -4.03311 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 1791.053 0.000 0.000 1791.053 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.5505680E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.5505680E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4447543E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4447543E-03 :DEN : DENSITY INTEGRALS = -6223.966080 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.65966 0.65260 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.42756 -0.65966 -0.76790 v5,v5c,v5x 0.17333 0.65260 -0.47927 :VZERY:v0,v0c,v0x -0.69296 0.00000 -0.69296 v5,v5c,v5x -0.69296 0.00000 -0.69296 :VZERX:v0,v0c,v0x 0.07558 0.75359 -0.67801 v5,v5c,v5x 0.07558 0.75359 -0.67801 ------- FeSe.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5675 E(BOTTOM)= -3.605 E(TOP)= -3.530 LOCAL ORBITAL :E2_0001: E( 2)= 0.2350 E(BOTTOM)= -0.010 E(TOP)= 0.480 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Se :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= 0.3000 APW+lo :E2_0002: E( 2)= -3.1250 E(BOTTOM)= -3.160 E(TOP)= -3.090 LOCAL ORBITAL :E0_0002: E( 0)= -1.0100 E(BOTTOM)= -1.550 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 551LOs: 54 RKM= 7.99 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5713341 -3.5713341 -3.5628643 -3.5628643 -3.5596520 :EIG00006: -3.5577721 -3.1217589 -3.1216995 -3.1212435 -3.1212224 :EIG00011: -3.1208530 -3.1208530 -3.1208052 -3.1208052 -3.1201500 :EIG00016: -3.1201067 -0.6606057 -0.5691944 -0.0391233 0.0781510 :EIG00021: 0.0947166 0.0947166 0.1505221 0.1593209 0.1593209 :EIG00026: 0.2835082 0.2864523 0.3285536 0.3441664 0.3441664 :EIG00031: 0.3776154 0.4276624 0.5277626 0.5277626 0.5882209 :EIG00036: 0.7359437 0.7979577 0.8921710 0.8921710 0.9149454 :EIG00041: 1.2868019 1.3449209 1.3578653 1.3700694 1.3755702 :EIG00046: 1.3789982 1.3789982 1.4301003 1.4678641 1.4678641 :EIG00051: 1.5871868 1.5871868 1.6774746 1.7094500 1.8903427 :EIG00056: 1.9662250 ******************************************************** :KPT : NUMBER OF K-POINTS: 819 ------- FeSe.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00022: 22 0.082032 0.146906 2.00000000 :BAN00023: 23 0.100439 0.157830 2.00000000 :BAN00024: 24 0.121207 0.179283 2.00000000 :BAN00025: 25 0.156509 0.239946 2.00000000 :BAN00026: 26 0.201244 0.287297 2.00000000 :BAN00027: 27 0.222374 0.299905 2.00000000 :BAN00028: 28 0.224446 0.328554 2.00000000 :BAN00029: 29 0.268044 0.358123 1.92541908 :BAN00030: 30 0.268044 0.358123 1.86114616 :BAN00031: 31 0.305492 0.453865 0.11772872 :BAN00032: 32 0.305757 0.455100 0.09570388 :BAN00033: 33 0.392239 0.527763 0.00000000 :BAN00034: 34 0.392239 0.527763 0.00000000 :BAN00035: 35 0.588221 0.851690 0.00000000 :BAN00036: 36 0.695043 0.862351 0.00000000 :BAN00037: 37 0.771376 0.970702 0.00000000 Energy to separate low and high energystates: -0.08912 :NLDA : NUMBER OF ELECTRONS = 60.000 :FLDA : F E R M I - ENERGY = 0.82881 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 60.000 :FER : F E R M I - ENERGY = 0.42254 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.044502 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3852 6.4399 6.1751 0.0345 2.1287 4.3112 0.0000 1.3614 1.2211 1.2382 2.3544 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0625 -0.6212 6.0476 -3.5345 0.0564 -0.6156 0.0065 -0.7517 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3228 0.0522 0.3923 0.1029 6.1187 0.2524 0.0281 0.1457 :VZZ001: EFG INSIDE SPHERE 1 = 0.284605 UP TO R = 2.38000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.647315 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.4031 2.187710.0434 0.0107 0.7444 1.4433 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: 1.2990 -0.5904 0.0147 -0.6847 9.9819 -3.1209 0.0002 -2.7255 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.1041 0.0794 2.1730 0.0999 0.0616 0.2126 0.0105 0.2511 :VZZ002: EFG INSIDE SPHERE 2 = -4.134427 UP TO R = 2.11000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 60.000000 :SUM : SUM OF EIGENVALUES = -103.134733458 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.0047420977 = 26.1569288265 sum_i Sigma_oo(i)*n(i)/2= 81.8096840569 *n/2= 81.8084832833 :EORB -0.706136991822 ------- FeSe.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.460669692 Ry :2S 001: 2S -59.385714711 Ry :2PP001: 2P* -51.087779476 Ry :2P 001: 2P -50.170370225 Ry :3S 001: 3S -6.057660875 Ry 2.ATOM Se 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 1419.824 0.000 0.000 -1419.824 :1S 002: 1S -918.025065757 Ry :2S 002: 2S -117.290850313 Ry :2PP002: 2P* -105.138417296 Ry :2P 002: 2P -102.069039724 Ry :3S 002: 3S -14.904219024 Ry :3PP002: 3P* -10.748923650 Ry :3P 002: 3P -10.317376166 Ry ------- FeSe.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.826099 0.000000 14883.055781 14888.881880 :RTO002: 2 54.269591 0.000000 39112.288267 39166.557858 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 6.6163238 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0435688 :NTO002: TOTAL CHARGE IN SPHERE 2 = 31.6469178 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 120.00000 119.99730 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 6.6183754 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0445221 :OTO002: TOTAL CHARGE IN SPHERE 2 = 31.6462902 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 120.00000 120.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0007153 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0005917 :DIS : CHARGE DISTANCE ( 0.0007153 for atom 1 spin 1) 0.0006535 :BIG check (qbig,qrms,qtot) 0.238D-03 0.464D-03 0.654D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 8.77834 DISTAN 0.0001789 :CHARG: CLM CHARGE TOTAL 3.20592 DISTAN 0.0003376 :REDuction and DMIX in Broyd: 1.0987 0.2000 :INFO : Dynamic rescale 0.414D+01 :INFO : Number of Memory Steps 8 Skipping 170 :INFO : Reduction 0.7738 Expected 0.1547 Next 0.1860 All 0.7810 :INFO : Bounds 0.387D-01 0.200D+00 0.538D+00 0.387D-01 :DIRM : MEMORY 8/8 RESCALE 4.141 RED 0.774 PRED 0.155 NEXT 0.186 :INFO : DMIXM and Projections 0.387D-01 0.186D+00 :DIRP : |BROYD|= 0.379D-03 |PRATT|= 0.165D-03 ANGLE= 46.9 DEGREES :DIRB : |BROYD|= 0.156D-02 |PRATT|= 0.792D-03 ANGLE= 41.0 DEGREES MSEC1 MIXING SCHEME WITH 0.039 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 6.6184842 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0444749 :CTO002: TOTAL CHARGE IN SPHERE 2 = 31.6462830 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 120.00000 120.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14812.658443 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 371.229 0.000 0.000 371.229 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 0.000 371.229 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 371.229000000 partial forces ------- FeSe.scf0 -------- --------- :ITE695:695. ITERATION --------- :NATO : 2 INDEPENDEND AND 4 TOTAL ATOMS IN UNITCELL SUBSTANCE: FeSe LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.12881 7.12881 10.43450 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 530.28024 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 80 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.31318E+00 :EFG001: EFG = 0.49504 *10**21 V / m**2 V20 TOT/SRF= 0.42872 -0.05117 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.24752 0.00000 0.00000 -0.24752 0.00000 0.00000 0.00000 -0.24752 0.00000 0.00000 -0.24752 0.00000 0.00000 0.00000 0.49504 0.00000 0.00000 0.49504 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 Se VCOUL-ZERO = 0.13080E+00 :EFG002: EFG = -4.04234 *10**21 V / m**2 V20 TOT/SRF= -3.50077 0.01024 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 2.02117 0.00000 0.00000 2.02117 0.00000 0.00000 0.00000 2.02117 0.00000 0.00000 2.02117 0.00000 0.00000 0.00000 -4.04234 0.00000 0.00000 -4.04234 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 1791.779 0.000 0.000 1791.779 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.5507955E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.5507955E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4446485E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4446485E-03 :DEN : DENSITY INTEGRALS = -6223.964763 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.65977 0.65264 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.42765 -0.65977 -0.76788 v5,v5c,v5x 0.17337 0.65264 -0.47928 :VZERY:v0,v0c,v0x -0.69296 0.00000 -0.69296 v5,v5c,v5x -0.69296 0.00000 -0.69296 :VZERX:v0,v0c,v0x 0.07558 0.75360 -0.67801 v5,v5c,v5x 0.07558 0.75360 -0.67801 ------- FeSe.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5675 E(BOTTOM)= -3.605 E(TOP)= -3.530 LOCAL ORBITAL :E2_0001: E( 2)= 0.2350 E(BOTTOM)= -0.010 E(TOP)= 0.480 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Se :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= 0.3000 APW+lo :E2_0002: E( 2)= -3.1250 E(BOTTOM)= -3.160 E(TOP)= -3.090 LOCAL ORBITAL :E0_0002: E( 0)= -1.0100 E(BOTTOM)= -1.550 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 551LOs: 54 RKM= 7.99 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5713910 -3.5713910 -3.5629213 -3.5629213 -3.5596267 :EIG00006: -3.5577468 -3.1217606 -3.1217011 -3.1212452 -3.1212241 :EIG00011: -3.1208542 -3.1208542 -3.1208064 -3.1208064 -3.1201511 :EIG00016: -3.1201077 -0.6606082 -0.5691961 -0.0391285 0.0781124 :EIG00021: 0.0947110 0.0947110 0.1504638 0.1593179 0.1593179 :EIG00026: 0.2835184 0.2864635 0.3284876 0.3441590 0.3441590 :EIG00031: 0.3775515 0.4276643 0.5277642 0.5277642 0.5882178 :EIG00036: 0.7359192 0.7979702 0.8921602 0.8921602 0.9149669 :EIG00041: 1.2868119 1.3449331 1.3578690 1.3700734 1.3755737 :EIG00046: 1.3789869 1.3789869 1.4301042 1.4678748 1.4678748 :EIG00051: 1.5871948 1.5871948 1.6774719 1.7094544 1.8903352 :EIG00056: 1.9662148 ******************************************************** :KPT : NUMBER OF K-POINTS: 819 ------- FeSe.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00022: 22 0.082028 0.146895 2.00000000 :BAN00023: 23 0.100426 0.157773 2.00000000 :BAN00024: 24 0.121191 0.179277 2.00000000 :BAN00025: 25 0.156453 0.239904 2.00000000 :BAN00026: 26 0.201228 0.287307 2.00000000 :BAN00027: 27 0.222338 0.299918 2.00000000 :BAN00028: 28 0.224433 0.328488 2.00000000 :BAN00029: 29 0.268031 0.358114 1.92536475 :BAN00030: 30 0.268031 0.358114 1.86117846 :BAN00031: 31 0.305482 0.453856 0.11772778 :BAN00032: 32 0.305747 0.455091 0.09572900 :BAN00033: 33 0.392215 0.527764 0.00000000 :BAN00034: 34 0.392215 0.527764 0.00000000 :BAN00035: 35 0.588218 0.851689 0.00000000 :BAN00036: 36 0.695043 0.862353 0.00000000 :BAN00037: 37 0.771374 0.970694 0.00000000 Energy to separate low and high energystates: -0.08913 :NLDA : NUMBER OF ELECTRONS = 60.000 :FLDA : F E R M I - ENERGY = 0.82878 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 60.000 :FER : F E R M I - ENERGY = 0.42252 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.044661 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3852 6.4399 6.1752 0.0345 2.1287 4.3112 0.0000 1.3613 1.2214 1.2384 2.3542 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0625 -0.6212 6.0476 -3.5346 0.0564 -0.6156 0.0065 -0.7517 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3228 0.0522 0.3923 0.1029 6.1188 0.2524 0.0281 0.1457 :VZZ001: EFG INSIDE SPHERE 1 = 0.307884 UP TO R = 2.38000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.647243 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.4031 2.187710.0434 0.0107 0.7444 1.4433 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: 1.2990 -0.5904 0.0147 -0.6847 9.9819 -3.1209 0.0002 -2.7256 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.1041 0.0794 2.1729 0.0999 0.0616 0.2126 0.0105 0.2511 :VZZ002: EFG INSIDE SPHERE 2 = -4.133088 UP TO R = 2.11000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 60.000000 :SUM : SUM OF EIGENVALUES = -103.135491722 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.0047420977 = 26.1569288265 sum_i Sigma_oo(i)*n(i)/2= 81.8096840569 *n/2= 81.8084832833 :EORB -0.706136991822 ------- FeSe.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.460702412 Ry :2S 001: 2S -59.385745762 Ry :2PP001: 2P* -51.087810602 Ry :2P 001: 2P -50.170401342 Ry :3S 001: 3S -6.057690417 Ry 2.ATOM Se 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 1420.159 0.000 0.000 -1420.159 :1S 002: 1S -918.025048147 Ry :2S 002: 2S -117.290844701 Ry :2PP002: 2P* -105.138409935 Ry :2P 002: 2P -102.069032611 Ry :3S 002: 3S -14.904220692 Ry :3PP002: 3P* -10.748925134 Ry :3P 002: 3P -10.317377654 Ry ------- FeSe.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.826245 0.000000 14883.056698 14888.882944 :RTO002: 2 54.269947 0.000000 39112.287937 39166.557884 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 6.6161487 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0437283 :NTO002: TOTAL CHARGE IN SPHERE 2 = 31.6468458 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 120.00000 119.99730 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 6.6184842 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0444749 :OTO002: TOTAL CHARGE IN SPHERE 2 = 31.6462830 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 120.00000 120.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0005939 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0005254 :DIS : CHARGE DISTANCE ( 0.0005939 for atom 1 spin 1) 0.0005596 :BIG check (qbig,qrms,qtot) 0.198D-03 0.396D-03 0.560D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 8.77829 DISTAN 0.0001625 :CHARG: CLM CHARGE TOTAL 3.20592 DISTAN 0.0002944 :REDuction and DMIX in Broyd: 1.0989 0.2000 :INFO : Dynamic rescale 0.412D+01 :INFO : Number of Memory Steps 8 Skipping 171 :INFO : Reduction 0.8905 Expected 0.1860 Next 0.2066 All 0.8738 :INFO : Bounds 0.443D-01 0.200D+00 0.484D+00 0.443D-01 :DIRM : MEMORY 8/8 RESCALE 4.118 RED 0.890 PRED 0.186 NEXT 0.207 :INFO : DMIXM and Projections 0.443D-01 0.207D+00 :DIRP : |BROYD|= 0.180D-03 |PRATT|= 0.171D-03 ANGLE= 34.5 DEGREES :DIRB : |BROYD|= 0.438D-03 |PRATT|= 0.792D-03 ANGLE= 42.2 DEGREES MSEC1 MIXING SCHEME WITH 0.044 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 6.6184928 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0444732 :CTO002: TOTAL CHARGE IN SPHERE 2 = 31.6462804 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 120.00000 120.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14812.658476 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 371.620 0.000 0.000 371.620 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 371.620 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 371.620000000 partial forces ------- FeSe.scf0 -------- --------- :ITE696:696. ITERATION --------- :NATO : 2 INDEPENDEND AND 4 TOTAL ATOMS IN UNITCELL SUBSTANCE: FeSe LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.12881 7.12881 10.43450 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 530.28024 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 80 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.31318E+00 :EFG001: EFG = 0.49192 *10**21 V / m**2 V20 TOT/SRF= 0.42601 -0.05121 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.24596 0.00000 0.00000 -0.24596 0.00000 0.00000 0.00000 -0.24596 0.00000 0.00000 -0.24596 0.00000 0.00000 0.00000 0.49192 0.00000 0.00000 0.49192 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 Se VCOUL-ZERO = 0.13080E+00 :EFG002: EFG = -4.04863 *10**21 V / m**2 V20 TOT/SRF= -3.50622 0.01026 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 2.02432 0.00000 0.00000 2.02432 0.00000 0.00000 0.00000 2.02432 0.00000 0.00000 2.02432 0.00000 0.00000 0.00000 -4.04863 0.00000 0.00000 -4.04863 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 1791.618 0.000 0.000 1791.618 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.5509015E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.5509015E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4446085E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4446085E-03 :DEN : DENSITY INTEGRALS = -6223.964606 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.65979 0.65265 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.42766 -0.65979 -0.76787 v5,v5c,v5x 0.17337 0.65265 -0.47928 :VZERY:v0,v0c,v0x -0.69296 0.00000 -0.69296 v5,v5c,v5x -0.69296 0.00000 -0.69296 :VZERX:v0,v0c,v0x 0.07558 0.75359 -0.67801 v5,v5c,v5x 0.07558 0.75359 -0.67801 ------- FeSe.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5675 E(BOTTOM)= -3.605 E(TOP)= -3.530 LOCAL ORBITAL :E2_0001: E( 2)= 0.2350 E(BOTTOM)= -0.010 E(TOP)= 0.480 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Se :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= 0.3000 APW+lo :E2_0002: E( 2)= -3.1250 E(BOTTOM)= -3.160 E(TOP)= -3.090 LOCAL ORBITAL :E0_0002: E( 0)= -1.0100 E(BOTTOM)= -1.550 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 551LOs: 54 RKM= 7.99 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5714070 -3.5714070 -3.5629374 -3.5629374 -3.5596256 :EIG00006: -3.5577457 -3.1217573 -3.1216978 -3.1212420 -3.1212209 :EIG00011: -3.1208505 -3.1208505 -3.1208027 -3.1208027 -3.1201471 :EIG00016: -3.1201038 -0.6606101 -0.5691977 -0.0391334 0.0781010 :EIG00021: 0.0947081 0.0947081 0.1504483 0.1593157 0.1593157 :EIG00026: 0.2835180 0.2864626 0.3284701 0.3441546 0.3441546 :EIG00031: 0.3775342 0.4276607 0.5277620 0.5277620 0.5882155 :EIG00036: 0.7359116 0.7979704 0.8921548 0.8921548 0.9149711 :EIG00041: 1.2868102 1.3449325 1.3578671 1.3700725 1.3755708 :EIG00046: 1.3789831 1.3789831 1.4301047 1.4678748 1.4678748 :EIG00051: 1.5871930 1.5871930 1.6774672 1.7094534 1.8903301 :EIG00056: 1.9662091 ******************************************************** :KPT : NUMBER OF K-POINTS: 819 ------- FeSe.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00022: 22 0.082025 0.146892 2.00000000 :BAN00023: 23 0.100421 0.157758 2.00000000 :BAN00024: 24 0.121186 0.179274 2.00000000 :BAN00025: 25 0.156437 0.239892 2.00000000 :BAN00026: 26 0.201221 0.287307 2.00000000 :BAN00027: 27 0.222327 0.299917 2.00000000 :BAN00028: 28 0.224428 0.328470 2.00000000 :BAN00029: 29 0.268025 0.358109 1.92535250 :BAN00030: 30 0.268025 0.358109 1.86118511 :BAN00031: 31 0.305477 0.453851 0.11772716 :BAN00032: 32 0.305742 0.455086 0.09573401 :BAN00033: 33 0.392207 0.527762 0.00000000 :BAN00034: 34 0.392207 0.527762 0.00000000 :BAN00035: 35 0.588215 0.851687 0.00000000 :BAN00036: 36 0.695040 0.862350 0.00000000 :BAN00037: 37 0.771370 0.970690 0.00000000 Energy to separate low and high energystates: -0.08913 :NLDA : NUMBER OF ELECTRONS = 60.000 :FLDA : F E R M I - ENERGY = 0.82878 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 60.000 :FER : F E R M I - ENERGY = 0.42251 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.044707 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3853 6.4399 6.1753 0.0345 2.1287 4.3112 0.0000 1.3613 1.2215 1.2384 2.3541 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0625 -0.6212 6.0476 -3.5346 0.0564 -0.6156 0.0065 -0.7517 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3228 0.0522 0.3923 0.1029 6.1189 0.2524 0.0281 0.1457 :VZZ001: EFG INSIDE SPHERE 1 = 0.313072 UP TO R = 2.38000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.647224 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.4031 2.187610.0434 0.0107 0.7444 1.4432 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: 1.2990 -0.5904 0.0147 -0.6847 9.9819 -3.1209 0.0002 -2.7257 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.1041 0.0794 2.1729 0.0999 0.0616 0.2126 0.0105 0.2511 :VZZ002: EFG INSIDE SPHERE 2 = -4.132571 UP TO R = 2.11000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 60.000000 :SUM : SUM OF EIGENVALUES = -103.135690273 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.0047420977 = 26.1569288265 sum_i Sigma_oo(i)*n(i)/2= 81.8096840569 *n/2= 81.8084832833 :EORB -0.706136991822 ------- FeSe.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.460718416 Ry :2S 001: 2S -59.385760597 Ry :2PP001: 2P* -51.087825604 Ry :2P 001: 2P -50.170416329 Ry :3S 001: 3S -6.057701004 Ry 2.ATOM Se 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 1420.041 0.000 0.000 -1420.041 :1S 002: 1S -918.025028271 Ry :2S 002: 2S -117.290830052 Ry :2PP002: 2P* -105.138394312 Ry :2P 002: 2P -102.069017122 Ry :3S 002: 3S -14.904216964 Ry :3PP002: 3P* -10.748921391 Ry :3P 002: 3P -10.317374091 Ry ------- FeSe.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.826289 0.000000 14883.056955 14888.883244 :RTO002: 2 54.269968 0.000000 39112.287773 39166.557741 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 6.6160961 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0437738 :NTO002: TOTAL CHARGE IN SPHERE 2 = 31.6468267 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 120.00000 119.99730 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 6.6184928 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0444732 :OTO002: TOTAL CHARGE IN SPHERE 2 = 31.6462804 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 120.00000 120.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0005616 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0005093 :DIS : CHARGE DISTANCE ( 0.0005616 for atom 1 spin 1) 0.0005354 :BIG check (qbig,qrms,qtot) 0.187D-03 0.379D-03 0.535D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 8.77816 DISTAN 0.0001546 :CHARG: CLM CHARGE TOTAL 3.20592 DISTAN 0.0002833 :REDuction and DMIX in Broyd: 1.0989 0.2000 :INFO : Dynamic rescale 0.410D+01 :INFO : Number of Memory Steps 8 Skipping 172 :INFO : Reduction 0.9567 Expected 0.2066 Next 0.1987 All 0.9616 :INFO : Bounds 0.461D-01 0.200D+00 0.503D+00 0.461D-01 :DIRM : MEMORY 8/8 RESCALE 4.099 RED 0.957 PRED 0.207 NEXT 0.199 :INFO : DMIXM and Projections 0.461D-01 0.199D+00 :DIRP : |BROYD|= 0.408D-03 |PRATT|= 0.168D-03 ANGLE= 40.0 DEGREES :DIRB : |BROYD|= 0.743D-03 |PRATT|= 0.792D-03 ANGLE= 58.1 DEGREES MSEC1 MIXING SCHEME WITH 0.046 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 6.6184521 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0444884 :CTO002: TOTAL CHARGE IN SPHERE 2 = 31.6462856 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 120.00000 120.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14812.658480 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 371.577 0.000 0.000 371.577 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 371.577 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 371.577000000 partial forces ------- FeSe.scf0 -------- --------- :ITE697:697. ITERATION --------- :NATO : 2 INDEPENDEND AND 4 TOTAL ATOMS IN UNITCELL SUBSTANCE: FeSe LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.12881 7.12881 10.43450 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 530.28024 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 80 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.31317E+00 :EFG001: EFG = 0.48948 *10**21 V / m**2 V20 TOT/SRF= 0.42390 -0.05128 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.24474 0.00000 0.00000 -0.24474 0.00000 0.00000 0.00000 -0.24474 0.00000 0.00000 -0.24474 0.00000 0.00000 0.00000 0.48948 0.00000 0.00000 0.48948 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 Se VCOUL-ZERO = 0.13080E+00 :EFG002: EFG = -4.06091 *10**21 V / m**2 V20 TOT/SRF= -3.51685 0.01028 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 2.03045 0.00000 0.00000 2.03045 0.00000 0.00000 0.00000 2.03045 0.00000 0.00000 2.03045 0.00000 0.00000 0.00000 -4.06091 0.00000 0.00000 -4.06091 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 1790.708 0.000 0.000 1790.708 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.5510673E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.5510673E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4445401E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4445401E-03 :DEN : DENSITY INTEGRALS = -6223.965345 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.65980 0.65263 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.42764 -0.65980 -0.76784 v5,v5c,v5x 0.17335 0.65263 -0.47928 :VZERY:v0,v0c,v0x -0.69296 0.00000 -0.69296 v5,v5c,v5x -0.69296 0.00000 -0.69296 :VZERX:v0,v0c,v0x 0.07557 0.75357 -0.67800 v5,v5c,v5x 0.07557 0.75357 -0.67800 ------- FeSe.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5675 E(BOTTOM)= -3.605 E(TOP)= -3.530 LOCAL ORBITAL :E2_0001: E( 2)= 0.2350 E(BOTTOM)= -0.010 E(TOP)= 0.480 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Se :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= 0.3000 APW+lo :E2_0002: E( 2)= -3.1250 E(BOTTOM)= -3.160 E(TOP)= -3.090 LOCAL ORBITAL :E0_0002: E( 0)= -1.0100 E(BOTTOM)= -1.550 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 551LOs: 54 RKM= 7.99 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5714198 -3.5714198 -3.5629502 -3.5629502 -3.5596227 :EIG00006: -3.5577428 -3.1217451 -3.1216856 -3.1212302 -3.1212091 :EIG00011: -3.1208375 -3.1208375 -3.1207897 -3.1207897 -3.1201337 :EIG00016: -3.1200904 -0.6606124 -0.5691990 -0.0391434 0.0780888 :EIG00021: 0.0947069 0.0947069 0.1504345 0.1593137 0.1593137 :EIG00026: 0.2835197 0.2864616 0.3284556 0.3441518 0.3441518 :EIG00031: 0.3775196 0.4276510 0.5277595 0.5277595 0.5882113 :EIG00036: 0.7359038 0.7979681 0.8921447 0.8921447 0.9149744 :EIG00041: 1.2868023 1.3449256 1.3578614 1.3700693 1.3755612 :EIG00046: 1.3789781 1.3789781 1.4301047 1.4678707 1.4678707 :EIG00051: 1.5871853 1.5871853 1.6774553 1.7094499 1.8903201 :EIG00056: 1.9661993 ******************************************************** :KPT : NUMBER OF K-POINTS: 819 ------- FeSe.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00022: 22 0.082024 0.146889 2.00000000 :BAN00023: 23 0.100418 0.157745 2.00000000 :BAN00024: 24 0.121183 0.179272 2.00000000 :BAN00025: 25 0.156424 0.239882 2.00000000 :BAN00026: 26 0.201215 0.287308 2.00000000 :BAN00027: 27 0.222317 0.299915 2.00000000 :BAN00028: 28 0.224423 0.328456 2.00000000 :BAN00029: 29 0.268020 0.358107 1.92534322 :BAN00030: 30 0.268020 0.358107 1.86118649 :BAN00031: 31 0.305475 0.453845 0.11772895 :BAN00032: 32 0.305739 0.455080 0.09574135 :BAN00033: 33 0.392199 0.527759 0.00000000 :BAN00034: 34 0.392199 0.527759 0.00000000 :BAN00035: 35 0.588211 0.851686 0.00000000 :BAN00036: 36 0.695034 0.862344 0.00000000 :BAN00037: 37 0.771362 0.970682 0.00000000 Energy to separate low and high energystates: -0.08914 :NLDA : NUMBER OF ELECTRONS = 60.000 :FLDA : F E R M I - ENERGY = 0.82877 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 60.000 :FER : F E R M I - ENERGY = 0.42250 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.044713 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3853 6.4399 6.1753 0.0345 2.1287 4.3112 0.0000 1.3612 1.2216 1.2384 2.3541 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0625 -0.6212 6.0476 -3.5346 0.0564 -0.6157 0.0065 -0.7517 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3228 0.0522 0.3923 0.1029 6.1189 0.2524 0.0281 0.1457 :VZZ001: EFG INSIDE SPHERE 1 = 0.317472 UP TO R = 2.38000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.647213 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.4031 2.187610.0434 0.0107 0.7444 1.4432 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: 1.2990 -0.5904 0.0147 -0.6847 9.9819 -3.1209 0.0002 -2.7258 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.1041 0.0794 2.1729 0.0999 0.0616 0.2126 0.0105 0.2511 :VZZ002: EFG INSIDE SPHERE 2 = -4.133129 UP TO R = 2.11000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 60.000000 :SUM : SUM OF EIGENVALUES = -103.135670080 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.0047420977 = 26.1569288265 sum_i Sigma_oo(i)*n(i)/2= 81.8096840569 *n/2= 81.8084832833 :EORB -0.706136991822 ------- FeSe.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.460730997 Ry :2S 001: 2S -59.385771941 Ry :2PP001: 2P* -51.087837107 Ry :2P 001: 2P -50.170427820 Ry :3S 001: 3S -6.057708877 Ry 2.ATOM Se 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 1419.477 0.000 0.000 -1419.477 :1S 002: 1S -918.024984102 Ry :2S 002: 2S -117.290793701 Ry :2PP002: 2P* -105.138356328 Ry :2P 002: 2P -102.068979359 Ry :3S 002: 3S -14.904203682 Ry :3PP002: 3P* -10.748908161 Ry :3P 002: 3P -10.317361296 Ry ------- FeSe.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.826284 0.000000 14883.057069 14888.883353 :RTO002: 2 54.269824 0.000000 39112.287551 39166.557374 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 6.6161056 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0437802 :NTO002: TOTAL CHARGE IN SPHERE 2 = 31.6468154 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 120.00000 119.99730 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 6.6184521 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0444884 :OTO002: TOTAL CHARGE IN SPHERE 2 = 31.6462856 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 120.00000 120.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0005612 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0004992 :DIS : CHARGE DISTANCE ( 0.0005612 for atom 1 spin 1) 0.0005302 :BIG check (qbig,qrms,qtot) 0.187D-03 0.376D-03 0.530D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 8.77782 DISTAN 0.0001401 :CHARG: CLM CHARGE TOTAL 3.20592 DISTAN 0.0002736 :REDuction and DMIX in Broyd: 1.0989 0.2000 :INFO : Dynamic rescale 0.410D+01 :INFO : Number of Memory Steps 8 Skipping 173 :INFO : Reduction 0.9365 Expected 0.1987 Next 0.1918 All 0.9634 :INFO : Bounds 0.478D-01 0.200D+00 0.521D+00 0.478D-01 :DIRM : MEMORY 8/8 RESCALE 4.098 RED 0.936 PRED 0.199 NEXT 0.192 :INFO : DMIXM and Projections 0.478D-01 0.192D+00 :DIRP : |BROYD|= 0.398D-03 |PRATT|= 0.158D-03 ANGLE= 40.4 DEGREES :DIRB : |BROYD|= 0.829D-03 |PRATT|= 0.792D-03 ANGLE= 45.4 DEGREES MSEC1 MIXING SCHEME WITH 0.048 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 6.6184458 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0444673 :CTO002: TOTAL CHARGE IN SPHERE 2 = 31.6463099 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 120.00000 120.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14812.658479 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 371.231 0.000 0.000 371.231 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 371.231 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 371.231000000 partial forces ------- FeSe.scf0 -------- --------- :ITE698:698. ITERATION --------- :NATO : 2 INDEPENDEND AND 4 TOTAL ATOMS IN UNITCELL SUBSTANCE: FeSe LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.12881 7.12881 10.43450 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 530.28024 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 80 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.31315E+00 :EFG001: EFG = 0.47780 *10**21 V / m**2 V20 TOT/SRF= 0.41379 -0.05138 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.23890 0.00000 0.00000 -0.23890 0.00000 0.00000 0.00000 -0.23890 0.00000 0.00000 -0.23890 0.00000 0.00000 0.00000 0.47780 0.00000 0.00000 0.47780 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 Se VCOUL-ZERO = 0.13080E+00 :EFG002: EFG = -4.06949 *10**21 V / m**2 V20 TOT/SRF= -3.52429 0.01032 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 2.03475 0.00000 0.00000 2.03475 0.00000 0.00000 0.00000 2.03475 0.00000 0.00000 2.03475 0.00000 0.00000 0.00000 -4.06949 0.00000 0.00000 -4.06949 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 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 0.5512792E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.5512792E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4444586E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4444586E-03 :DEN : DENSITY INTEGRALS = -6223.966294 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.65985 0.65263 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.42767 -0.65985 -0.76782 v5,v5c,v5x 0.17336 0.65263 -0.47927 :VZERY:v0,v0c,v0x -0.69296 0.00000 -0.69296 v5,v5c,v5x -0.69296 0.00000 -0.69296 :VZERX:v0,v0c,v0x 0.07557 0.75356 -0.67799 v5,v5c,v5x 0.07557 0.75356 -0.67799 ------- FeSe.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5675 E(BOTTOM)= -3.605 E(TOP)= -3.530 LOCAL ORBITAL :E2_0001: E( 2)= 0.2350 E(BOTTOM)= -0.010 E(TOP)= 0.480 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Se :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= 0.3000 APW+lo :E2_0002: E( 2)= -3.1250 E(BOTTOM)= -3.160 E(TOP)= -3.090 LOCAL ORBITAL :E0_0002: E( 0)= -1.0100 E(BOTTOM)= -1.550 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 551LOs: 54 RKM= 7.99 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5714508 -3.5714508 -3.5629812 -3.5629812 -3.5596000 :EIG00006: -3.5577201 -3.1217268 -3.1216674 -3.1212122 -3.1211912 :EIG00011: -3.1208196 -3.1208196 -3.1207718 -3.1207718 -3.1201158 :EIG00016: -3.1200725 -0.6606106 -0.5691948 -0.0391519 0.0780642 :EIG00021: 0.0947073 0.0947073 0.1503983 0.1593147 0.1593147 :EIG00026: 0.2835309 0.2864707 0.3284184 0.3441505 0.3441505 :EIG00031: 0.3774816 0.4276458 0.5277638 0.5277638 0.5882079 :EIG00036: 0.7358897 0.7979737 0.8921317 0.8921317 0.9149876 :EIG00041: 1.2868019 1.3449254 1.3578619 1.3700701 1.3755542 :EIG00046: 1.3789683 1.3789683 1.4301077 1.4678738 1.4678738 :EIG00051: 1.5871845 1.5871845 1.6774425 1.7094505 1.8903095 :EIG00056: 1.9661875 ******************************************************** :KPT : NUMBER OF K-POINTS: 819 ------- FeSe.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00022: 22 0.082025 0.146885 2.00000000 :BAN00023: 23 0.100413 0.157711 2.00000000 :BAN00024: 24 0.121176 0.179273 2.00000000 :BAN00025: 25 0.156389 0.239858 2.00000000 :BAN00026: 26 0.201207 0.287320 2.00000000 :BAN00027: 27 0.222294 0.299923 2.00000000 :BAN00028: 28 0.224417 0.328418 2.00000000 :BAN00029: 29 0.268016 0.358105 1.92530794 :BAN00030: 30 0.268016 0.358105 1.86119898 :BAN00031: 31 0.305473 0.453840 0.11772481 :BAN00032: 32 0.305738 0.455076 0.09575606 :BAN00033: 33 0.392187 0.527764 0.00000000 :BAN00034: 34 0.392187 0.527764 0.00000000 :BAN00035: 35 0.588208 0.851686 0.00000000 :BAN00036: 36 0.695031 0.862340 0.00000000 :BAN00037: 37 0.771355 0.970674 0.00000000 Energy to separate low and high energystates: -0.08915 :NLDA : NUMBER OF ELECTRONS = 60.000 :FLDA : F E R M I - ENERGY = 0.82876 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 60.000 :FER : F E R M I - ENERGY = 0.42248 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.044784 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3853 6.4399 6.1754 0.0345 2.1287 4.3112 0.0000 1.3611 1.2218 1.2385 2.3539 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0625 -0.6212 6.0476 -3.5346 0.0564 -0.6156 0.0065 -0.7517 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3228 0.0522 0.3923 0.1029 6.1189 0.2524 0.0281 0.1457 :VZZ001: EFG INSIDE SPHERE 1 = 0.332604 UP TO R = 2.38000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.647159 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.4031 2.187610.0434 0.0107 0.7444 1.4432 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: 1.2990 -0.5904 0.0147 -0.6847 9.9819 -3.1209 0.0002 -2.7259 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.1041 0.0794 2.1729 0.0999 0.0616 0.2126 0.0105 0.2511 :VZZ002: EFG INSIDE SPHERE 2 = -4.133294 UP TO R = 2.11000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 60.000000 :SUM : SUM OF EIGENVALUES = -103.135647854 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.0047420977 = 26.1569288265 sum_i Sigma_oo(i)*n(i)/2= 81.8096840569 *n/2= 81.8084832833 :EORB -0.706136991822 ------- FeSe.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.460732372 Ry :2S 001: 2S -59.385774480 Ry :2PP001: 2P* -51.087839233 Ry :2P 001: 2P -50.170429989 Ry :3S 001: 3S -6.057721455 Ry 2.ATOM Se 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 1418.985 0.000 0.000 -1418.985 :1S 002: 1S -918.024941790 Ry :2S 002: 2S -117.290760779 Ry :2PP002: 2P* -105.138321824 Ry :2P 002: 2P -102.068945073 Ry :3S 002: 3S -14.904185201 Ry :3PP002: 3P* -10.748889670 Ry :3P 002: 3P -10.317343039 Ry ------- FeSe.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.826402 0.000000 14883.057273 14888.883676 :RTO002: 2 54.269663 0.000000 39112.287396 39166.557059 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 6.6160728 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0438505 :NTO002: TOTAL CHARGE IN SPHERE 2 = 31.6467615 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 120.00000 119.99730 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 6.6184458 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0444673 :OTO002: TOTAL CHARGE IN SPHERE 2 = 31.6463099 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 120.00000 120.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0005212 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0004330 :DIS : CHARGE DISTANCE ( 0.0005212 for atom 1 spin 1) 0.0004771 :BIG check (qbig,qrms,qtot) 0.174D-03 0.339D-03 0.477D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 8.77751 DISTAN 0.0001233 :CHARG: CLM CHARGE TOTAL 3.20592 DISTAN 0.0002512 :REDuction and DMIX in Broyd: 1.0990 0.2000 :INFO : Dynamic rescale 0.411D+01 :INFO : Number of Memory Steps 8 Skipping 174 :INFO : Reduction 0.8996 Expected 0.1918 Next 0.1552 All 0.9166 :INFO : Bounds 0.522D-01 0.200D+00 0.644D+00 0.522D-01 :DIRM : MEMORY 8/8 RESCALE 4.109 RED 0.900 PRED 0.192 NEXT 0.155 :INFO : DMIXM and Projections 0.522D-01 0.155D+00 :DIRP : |BROYD|= 0.538D-03 |PRATT|= 0.152D-03 ANGLE= 46.9 DEGREES :DIRB : |BROYD|= 0.888D-03 |PRATT|= 0.792D-03 ANGLE= 58.0 DEGREES MSEC1 MIXING SCHEME WITH 0.052 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 6.6183304 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0444722 :CTO002: TOTAL CHARGE IN SPHERE 2 = 31.6463627 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 120.00000 120.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14812.658491 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 371.018 0.000 0.000 371.018 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 0.000 371.018 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 371.018000000 partial forces ------- FeSe.scf0 -------- --------- :ITE699:699. ITERATION --------- :NATO : 2 INDEPENDEND AND 4 TOTAL ATOMS IN UNITCELL SUBSTANCE: FeSe LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.12881 7.12881 10.43450 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 530.28024 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 80 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.31314E+00 :EFG001: EFG = 0.47070 *10**21 V / m**2 V20 TOT/SRF= 0.40764 -0.05145 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.23535 0.00000 0.00000 -0.23535 0.00000 0.00000 0.00000 -0.23535 0.00000 0.00000 -0.23535 0.00000 0.00000 0.00000 0.47070 0.00000 0.00000 0.47070 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 Se VCOUL-ZERO = 0.13080E+00 :EFG002: EFG = -4.07676 *10**21 V / m**2 V20 TOT/SRF= -3.53057 0.01034 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 2.03838 0.00000 0.00000 2.03838 0.00000 0.00000 0.00000 2.03838 0.00000 0.00000 2.03838 0.00000 0.00000 0.00000 -4.07676 0.00000 0.00000 -4.07676 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 1788.768 0.000 0.000 1788.768 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.5511809E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.5511809E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4443750E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4443750E-03 :DEN : DENSITY INTEGRALS = -6223.967269 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.65985 0.65261 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.42765 -0.65985 -0.76780 v5,v5c,v5x 0.17334 0.65261 -0.47927 :VZERY:v0,v0c,v0x -0.69295 0.00000 -0.69295 v5,v5c,v5x -0.69295 0.00000 -0.69295 :VZERX:v0,v0c,v0x 0.07555 0.75352 -0.67797 v5,v5c,v5x 0.07555 0.75352 -0.67797 ------- FeSe.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5675 E(BOTTOM)= -3.605 E(TOP)= -3.530 LOCAL ORBITAL :E2_0001: E( 2)= 0.2350 E(BOTTOM)= -0.010 E(TOP)= 0.480 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Se :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= 0.3000 APW+lo :E2_0002: E( 2)= -3.1250 E(BOTTOM)= -3.160 E(TOP)= -3.090 LOCAL ORBITAL :E0_0002: E( 0)= -1.0100 E(BOTTOM)= -1.550 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 551LOs: 54 RKM= 7.99 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5714618 -3.5714618 -3.5629921 -3.5629921 -3.5595812 :EIG00006: -3.5577012 -3.1217120 -3.1216526 -3.1211978 -3.1211767 :EIG00011: -3.1208047 -3.1208047 -3.1207569 -3.1207569 -3.1201006 :EIG00016: -3.1200573 -0.6606078 -0.5691888 -0.0391612 0.0780507 :EIG00021: 0.0947092 0.0947092 0.1503801 0.1593158 0.1593158 :EIG00026: 0.2835398 0.2864768 0.3284025 0.3441518 0.3441518 :EIG00031: 0.3774653 0.4276373 0.5277684 0.5277684 0.5882028 :EIG00036: 0.7358824 0.7979712 0.8921177 0.8921177 0.9149871 :EIG00041: 1.2867942 1.3449156 1.3578591 1.3700656 1.3755397 :EIG00046: 1.3789574 1.3789574 1.4301051 1.4678693 1.4678693 :EIG00051: 1.5871779 1.5871779 1.6774285 1.7094444 1.8903007 :EIG00056: 1.9661751 ******************************************************** :KPT : NUMBER OF K-POINTS: 819 ------- FeSe.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00022: 22 0.082026 0.146883 2.00000000 :BAN00023: 23 0.100413 0.157693 2.00000000 :BAN00024: 24 0.121174 0.179274 2.00000000 :BAN00025: 25 0.156372 0.239847 2.00000000 :BAN00026: 26 0.201204 0.287329 2.00000000 :BAN00027: 27 0.222282 0.299927 2.00000000 :BAN00028: 28 0.224413 0.328403 2.00000000 :BAN00029: 29 0.268017 0.358106 1.92529532 :BAN00030: 30 0.268017 0.358106 1.86120485 :BAN00031: 31 0.305477 0.453839 0.11772957 :BAN00032: 32 0.305742 0.455075 0.09577026 :BAN00033: 33 0.392184 0.527768 0.00000000 :BAN00034: 34 0.392184 0.527768 0.00000000 :BAN00035: 35 0.588203 0.851683 0.00000000 :BAN00036: 36 0.695026 0.862331 0.00000000 :BAN00037: 37 0.771344 0.970666 0.00000000 Energy to separate low and high energystates: -0.08916 :NLDA : NUMBER OF ELECTRONS = 60.000 :FLDA : F E R M I - ENERGY = 0.82875 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 60.000 :FER : F E R M I - ENERGY = 0.42248 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.044788 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3853 6.4399 6.1753 0.0345 2.1287 4.3112 0.0000 1.3611 1.2219 1.2386 2.3538 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0625 -0.6212 6.0476 -3.5346 0.0564 -0.6156 0.0065 -0.7517 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3228 0.0522 0.3923 0.1029 6.1189 0.2524 0.0281 0.1457 :VZZ001: EFG INSIDE SPHERE 1 = 0.341093 UP TO R = 2.38000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.647119 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.4031 2.187610.0434 0.0107 0.7444 1.4432 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: 1.2990 -0.5903 0.0147 -0.6847 9.9819 -3.1209 0.0002 -2.7259 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.1041 0.0794 2.1728 0.0999 0.0616 0.2126 0.0105 0.2511 :VZZ002: EFG INSIDE SPHERE 2 = -4.133914 UP TO R = 2.11000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 60.000000 :SUM : SUM OF EIGENVALUES = -103.135437372 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.0047420977 = 26.1569288265 sum_i Sigma_oo(i)*n(i)/2= 81.8096840569 *n/2= 81.8084832833 :EORB -0.706136991822 ------- FeSe.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.460709352 Ry :2S 001: 2S -59.385753929 Ry :2PP001: 2P* -51.087818092 Ry :2P 001: 2P -50.170408913 Ry :3S 001: 3S -6.057721606 Ry 2.ATOM Se 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 1418.209 0.000 0.000 -1418.209 :1S 002: 1S -918.024940288 Ry :2S 002: 2S -117.290754378 Ry :2PP002: 2P* -105.138316315 Ry :2P 002: 2P -102.068939431 Ry :3S 002: 3S -14.904169984 Ry :3PP002: 3P* -10.748874548 Ry :3P 002: 3P -10.317327815 Ry ------- FeSe.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.826517 0.000000 14883.056387 14888.882905 :RTO002: 2 54.269187 0.000000 39112.288035 39166.557222 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 6.6161441 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0438549 :NTO002: TOTAL CHARGE IN SPHERE 2 = 31.6467215 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 120.00000 119.99730 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 6.6183304 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0444722 :OTO002: TOTAL CHARGE IN SPHERE 2 = 31.6463627 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 120.00000 120.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0005190 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0003503 :DIS : CHARGE DISTANCE ( 0.0005190 for atom 1 spin 1) 0.0004346 :BIG check (qbig,qrms,qtot) 0.173D-03 0.313D-03 0.435D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 8.77702 DISTAN 0.0001066 :CHARG: CLM CHARGE TOTAL 3.20592 DISTAN 0.0002392 :REDuction and DMIX in Broyd: 1.0991 0.2000 :INFO : Dynamic rescale 0.414D+01 :INFO : Number of Memory Steps 8 Skipping 175 :INFO : Reduction 0.9093 Expected 0.1552 Next 0.0749 All 0.9490 :INFO : Bounds 0.550D-01 0.200D+00 0.134D+01 0.550D-01 :DIRM : MEMORY 8/8 RESCALE 4.138 RED 0.909 PRED 0.155 NEXT 0.075 :INFO : DMIXM and Projections 0.550D-01 0.749D-01 :DIRP : |BROYD|= 0.956D-03 |PRATT|= 0.140D-03 ANGLE= 54.9 DEGREES :DIRB : |BROYD|= 0.169D-02 |PRATT|= 0.792D-03 ANGLE= 60.6 DEGREES MSEC1 MIXING SCHEME WITH 0.055 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 6.6181499 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0444974 :CTO002: TOTAL CHARGE IN SPHERE 2 = 31.6464276 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 120.00000 120.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14812.658487 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 370.559 0.000 0.000 370.559 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 370.559 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 370.559000000 partial forces ------- FeSe.scf0 -------- --------- :ITE700:700. ITERATION --------- :NATO : 2 INDEPENDEND AND 4 TOTAL ATOMS IN UNITCELL SUBSTANCE: FeSe LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.12881 7.12881 10.43450 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 530.28024 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 80 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.31311E+00 :EFG001: EFG = 0.46524 *10**21 V / m**2 V20 TOT/SRF= 0.40291 -0.05153 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.23262 0.00000 0.00000 -0.23262 0.00000 0.00000 0.00000 -0.23262 0.00000 0.00000 -0.23262 0.00000 0.00000 0.00000 0.46524 0.00000 0.00000 0.46524 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 Se VCOUL-ZERO = 0.13080E+00 :EFG002: EFG = -4.08973 *10**21 V / m**2 V20 TOT/SRF= -3.54181 0.01035 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 2.04486 0.00000 0.00000 2.04486 0.00000 0.00000 0.00000 2.04486 0.00000 0.00000 2.04486 0.00000 0.00000 0.00000 -4.08973 0.00000 0.00000 -4.08973 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 1787.546 0.000 0.000 1787.546 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.5507965E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.5507965E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4442589E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4442589E-03 :DEN : DENSITY INTEGRALS = -6223.964767 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.65983 0.65258 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.42761 -0.65983 -0.76778 v5,v5c,v5x 0.17332 0.65258 -0.47926 :VZERY:v0,v0c,v0x -0.69294 0.00000 -0.69294 v5,v5c,v5x -0.69294 0.00000 -0.69294 :VZERX:v0,v0c,v0x 0.07553 0.75347 -0.67795 v5,v5c,v5x 0.07553 0.75347 -0.67795 ------- FeSe.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5675 E(BOTTOM)= -3.605 E(TOP)= -3.530 LOCAL ORBITAL :E2_0001: E( 2)= 0.2350 E(BOTTOM)= -0.010 E(TOP)= 0.480 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Se :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= 0.3000 APW+lo :E2_0002: E( 2)= -3.1250 E(BOTTOM)= -3.160 E(TOP)= -3.090 LOCAL ORBITAL :E0_0002: E( 0)= -1.0100 E(BOTTOM)= -1.550 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 551LOs: 54 RKM= 7.99 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5715023 -3.5715023 -3.5630326 -3.5630326 -3.5595969 :EIG00006: -3.5577169 -3.1217166 -3.1216572 -3.1212030 -3.1211819 :EIG00011: -3.1208082 -3.1208082 -3.1207604 -3.1207604 -3.1201032 :EIG00016: -3.1200599 -0.6606136 -0.5691906 -0.0391837 0.0780191 :EIG00021: 0.0946919 0.0946919 0.1503373 0.1593035 0.1593035 :EIG00026: 0.2835208 0.2864581 0.3283595 0.3441285 0.3441285 :EIG00031: 0.3774223 0.4276180 0.5277562 0.5277562 0.5881877 :EIG00036: 0.7358592 0.7979511 0.8920909 0.8920909 0.9149718 :EIG00041: 1.2867737 1.3448941 1.3578462 1.3700500 1.3755127 :EIG00046: 1.3789323 1.3789323 1.4300925 1.4678548 1.4678548 :EIG00051: 1.5871607 1.5871607 1.6774080 1.7094232 1.8902852 :EIG00056: 1.9661471 ******************************************************** :KPT : NUMBER OF K-POINTS: 819 ------- FeSe.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00022: 22 0.082010 0.146868 2.00000000 :BAN00023: 23 0.100393 0.157651 2.00000000 :BAN00024: 24 0.121154 0.179261 2.00000000 :BAN00025: 25 0.156330 0.239810 2.00000000 :BAN00026: 26 0.201175 0.287310 2.00000000 :BAN00027: 27 0.222248 0.299909 2.00000000 :BAN00028: 28 0.224386 0.328359 2.00000000 :BAN00029: 29 0.267990 0.358083 1.92527653 :BAN00030: 30 0.267990 0.358083 1.86122169 :BAN00031: 31 0.305451 0.453818 0.11772674 :BAN00032: 32 0.305716 0.455054 0.09577504 :BAN00033: 33 0.392155 0.527756 0.00000000 :BAN00034: 34 0.392155 0.527756 0.00000000 :BAN00035: 35 0.588188 0.851667 0.00000000 :BAN00036: 36 0.695006 0.862309 0.00000000 :BAN00037: 37 0.771320 0.970643 0.00000000 Energy to separate low and high energystates: -0.08918 :NLDA : NUMBER OF ELECTRONS = 60.000 :FLDA : F E R M I - ENERGY = 0.82873 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 60.000 :FER : F E R M I - ENERGY = 0.42245 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.044897 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3853 6.4399 6.1754 0.0345 2.1287 4.3112 0.0000 1.3610 1.2220 1.2386 2.3538 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0625 -0.6212 6.0476 -3.5346 0.0564 -0.6156 0.0065 -0.7517 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3228 0.0522 0.3923 0.1029 6.1190 0.2524 0.0281 0.1457 :VZZ001: EFG INSIDE SPHERE 1 = 0.347822 UP TO R = 2.38000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.647023 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.4031 2.187510.0434 0.0107 0.7443 1.4431 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: 1.2990 -0.5904 0.0147 -0.6847 9.9819 -3.1209 0.0002 -2.7259 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.1041 0.0794 2.1727 0.0999 0.0615 0.2125 0.0105 0.2511 :VZZ002: EFG INSIDE SPHERE 2 = -4.133802 UP TO R = 2.11000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 60.000000 :SUM : SUM OF EIGENVALUES = -103.136485509 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.0047420977 = 26.1569288265 sum_i Sigma_oo(i)*n(i)/2= 81.8096840569 *n/2= 81.8084832833 :EORB -0.706136991822 ------- FeSe.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.460730437 Ry :2S 001: 2S -59.385774607 Ry :2PP001: 2P* -51.087838839 Ry :2P 001: 2P -50.170429669 Ry :3S 001: 3S -6.057753859 Ry 2.ATOM Se 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 1417.449 0.000 0.000 -1417.449 :1S 002: 1S -918.024996182 Ry :2S 002: 2S -117.290792028 Ry :2PP002: 2P* -105.138357204 Ry :2P 002: 2P -102.068979852 Ry :3S 002: 3S -14.904174076 Ry :3PP002: 3P* -10.748878735 Ry :3P 002: 3P -10.317331483 Ry ------- FeSe.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.826697 0.000000 14883.054819 14888.881515 :RTO002: 2 54.268662 0.000000 39112.289730 39166.558391 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 6.6161195 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0439636 :NTO002: TOTAL CHARGE IN SPHERE 2 = 31.6466251 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 120.00000 119.99730 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 6.6181499 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0444974 :OTO002: TOTAL CHARGE IN SPHERE 2 = 31.6464276 :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 = 0.0001930 :DIS : CHARGE DISTANCE ( 0.0004173 for atom 1 spin 1) 0.0003052 :BIG check (qbig,qrms,qtot) 0.139D-03 0.230D-03 0.305D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 8.77619 DISTAN 0.0000859 :CHARG: CLM CHARGE TOTAL 3.20592 DISTAN 0.0002171 :REDuction and DMIX in Broyd: 1.0994 0.2000 :INFO : Dynamic rescale 0.418D+01 :INFO : Number of Memory Steps 8 Skipping 176 :INFO : Reduction 0.8582 Expected 0.0749 Next 0.0811 All 0.9046 :INFO : Bounds 0.608D-01 0.200D+00 0.123D+01 0.608D-01 :DIRM : MEMORY 8/8 RESCALE 4.184 RED 0.858 PRED 0.075 NEXT 0.081 :INFO : DMIXM and Projections 0.608D-01 0.811D-01 :DIRP : |BROYD|= 0.160D-03 |PRATT|= 0.126D-03 ANGLE= 63.8 DEGREES :DIRB : |BROYD|= 0.306D-03 |PRATT|= 0.792D-03 ANGLE= 38.0 DEGREES MSEC1 MIXING SCHEME WITH 0.061 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 6.6181516 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0444977 :CTO002: TOTAL CHARGE IN SPHERE 2 = 31.6464265 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 120.00000 120.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14812.658501 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 370.097 0.000 0.000 370.097 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 0.000 370.097 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 370.097000000 partial forces ------- FeSe.scf0 -------- --------- :ITE701:701. ITERATION --------- :NATO : 2 INDEPENDEND AND 4 TOTAL ATOMS IN UNITCELL SUBSTANCE: FeSe LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.12881 7.12881 10.43450 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 530.28024 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 80 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.31310E+00 :EFG001: EFG = 0.46191 *10**21 V / m**2 V20 TOT/SRF= 0.40002 -0.05156 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.23095 0.00000 0.00000 -0.23095 0.00000 0.00000 0.00000 -0.23095 0.00000 0.00000 -0.23095 0.00000 0.00000 0.00000 0.46191 0.00000 0.00000 0.46191 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 Se VCOUL-ZERO = 0.13080E+00 :EFG002: EFG = -4.09237 *10**21 V / m**2 V20 TOT/SRF= -3.54410 0.01036 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 2.04619 0.00000 0.00000 2.04619 0.00000 0.00000 0.00000 2.04619 0.00000 0.00000 2.04619 0.00000 0.00000 0.00000 -4.09237 0.00000 0.00000 -4.09237 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 1787.643 0.000 0.000 1787.643 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.5507755E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.5507755E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4442400E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4442400E-03 :DEN : DENSITY INTEGRALS = -6223.963714 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.65984 0.65259 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.42762 -0.65984 -0.76778 v5,v5c,v5x 0.17332 0.65259 -0.47926 :VZERY:v0,v0c,v0x -0.69294 0.00000 -0.69294 v5,v5c,v5x -0.69294 0.00000 -0.69294 :VZERX:v0,v0c,v0x 0.07552 0.75347 -0.67795 v5,v5c,v5x 0.07552 0.75347 -0.67795 ------- FeSe.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5675 E(BOTTOM)= -3.605 E(TOP)= -3.530 LOCAL ORBITAL :E2_0001: E( 2)= 0.2350 E(BOTTOM)= -0.010 E(TOP)= 0.480 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Se :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= 0.3000 APW+lo :E2_0002: E( 2)= -3.1250 E(BOTTOM)= -3.160 E(TOP)= -3.090 LOCAL ORBITAL :E0_0002: E( 0)= -1.0100 E(BOTTOM)= -1.550 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 551LOs: 54 RKM= 7.99 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5715189 -3.5715189 -3.5630493 -3.5630493 -3.5595979 :EIG00006: -3.5577179 -3.1217231 -3.1216637 -3.1212096 -3.1211885 :EIG00011: -3.1208147 -3.1208147 -3.1207668 -3.1207668 -3.1201095 :EIG00016: -3.1200662 -0.6606175 -0.5691942 -0.0391891 0.0780070 :EIG00021: 0.0946864 0.0946864 0.1503204 0.1592990 0.1592990 :EIG00026: 0.2835177 0.2864552 0.3283414 0.3441222 0.3441222 :EIG00031: 0.3774041 0.4276142 0.5277524 0.5277524 0.5881836 :EIG00036: 0.7358505 0.7979490 0.8920844 0.8920844 0.9149720 :EIG00041: 1.2867711 1.3448926 1.3578433 1.3700473 1.3755093 :EIG00046: 1.3789260 1.3789260 1.4300900 1.4678534 1.4678534 :EIG00051: 1.5871584 1.5871584 1.6774045 1.7094196 1.8902806 :EIG00056: 1.9661406 ******************************************************** :KPT : NUMBER OF K-POINTS: 819 ------- FeSe.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00022: 22 0.082005 0.146862 2.00000000 :BAN00023: 23 0.100386 0.157635 2.00000000 :BAN00024: 24 0.121147 0.179256 2.00000000 :BAN00025: 25 0.156314 0.239796 2.00000000 :BAN00026: 26 0.201167 0.287306 2.00000000 :BAN00027: 27 0.222236 0.299906 2.00000000 :BAN00028: 28 0.224378 0.328341 2.00000000 :BAN00029: 29 0.267982 0.358077 1.92526754 :BAN00030: 30 0.267982 0.358077 1.86123409 :BAN00031: 31 0.305444 0.453812 0.11772866 :BAN00032: 32 0.305709 0.455048 0.09578122 :BAN00033: 33 0.392145 0.527752 0.00000000 :BAN00034: 34 0.392145 0.527752 0.00000000 :BAN00035: 35 0.588184 0.851663 0.00000000 :BAN00036: 36 0.695002 0.862306 0.00000000 :BAN00037: 37 0.771315 0.970637 0.00000000 Energy to separate low and high energystates: -0.08919 :NLDA : NUMBER OF ELECTRONS = 60.000 :FLDA : F E R M I - ENERGY = 0.82872 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 60.000 :FER : F E R M I - ENERGY = 0.42244 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.044938 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3853 6.4399 6.1755 0.0345 2.1287 4.3112 0.0000 1.3610 1.2220 1.2387 2.3537 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0625 -0.6212 6.0476 -3.5346 0.0564 -0.6156 0.0065 -0.7518 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3228 0.0522 0.3923 0.1029 6.1190 0.2523 0.0281 0.1457 :VZZ001: EFG INSIDE SPHERE 1 = 0.352190 UP TO R = 2.38000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.647003 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.4031 2.187510.0434 0.0107 0.7443 1.4431 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: 1.2990 -0.5904 0.0147 -0.6847 9.9819 -3.1209 0.0002 -2.7259 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.1041 0.0794 2.1727 0.0999 0.0615 0.2125 0.0105 0.2510 :VZZ002: EFG INSIDE SPHERE 2 = -4.133580 UP TO R = 2.11000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 60.000000 :SUM : SUM OF EIGENVALUES = -103.136949987 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.0047420977 = 26.1569288265 sum_i Sigma_oo(i)*n(i)/2= 81.8096840569 *n/2= 81.8084832833 :EORB -0.706136991822 ------- FeSe.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.460743070 Ry :2S 001: 2S -59.385786811 Ry :2PP001: 2P* -51.087851120 Ry :2P 001: 2P -50.170441945 Ry :3S 001: 3S -6.057765439 Ry 2.ATOM Se 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 1417.491 0.000 0.000 -1417.491 :1S 002: 1S -918.025006413 Ry :2S 002: 2S -117.290801674 Ry :2PP002: 2P* -105.138366988 Ry :2P 002: 2P -102.068989614 Ry :3S 002: 3S -14.904180757 Ry :3PP002: 3P* -10.748885377 Ry :3P 002: 3P -10.317338053 Ry ------- FeSe.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.826736 0.000000 14883.054761 14888.881497 :RTO002: 2 54.268736 0.000000 39112.289927 39166.558662 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 6.6160752 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0440053 :NTO002: TOTAL CHARGE IN SPHERE 2 = 31.6466055 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 120.00000 119.99730 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 6.6181516 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0444977 :OTO002: TOTAL CHARGE IN SPHERE 2 = 31.6464265 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 120.00000 120.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0003830 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0001723 :DIS : CHARGE DISTANCE ( 0.0003830 for atom 1 spin 1) 0.0002776 :BIG check (qbig,qrms,qtot) 0.128D-03 0.210D-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 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 8.77606 DISTAN 0.0000812 :CHARG: CLM CHARGE TOTAL 3.20592 DISTAN 0.0002082 :REDuction and DMIX in Broyd: 1.0994 0.2000 :INFO : Dynamic rescale 0.459D+01 :INFO : Number of Memory Steps 8 Skipping 177 :INFO : Reduction 0.9522 Expected 0.0811 Next 0.3070 All 0.9585 :INFO : Bounds 0.634D-01 0.200D+00 0.326D+00 0.634D-01 :DIRM : MEMORY 8/8 RESCALE 4.588 RED 0.952 PRED 0.081 NEXT 0.307 :INFO : DMIXM and Projections 0.634D-01 0.307D+00 :DIRP : |BROYD|= 0.270D-02 |PRATT|= 0.136D-03 ANGLE= 52.8 DEGREES :DIRB : |BROYD|= 0.683D-02 |PRATT|= 0.794D-03 ANGLE= 32.6 DEGREES MSEC1 MIXING SCHEME WITH 0.063 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 6.6183052 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0444636 :CTO002: TOTAL CHARGE IN SPHERE 2 = 31.6463838 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 120.00000 120.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14812.658508 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 370.152 0.000 0.000 370.152 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 0.000 370.152 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 370.152000000 partial forces ------- FeSe.scf0 -------- --------- :ITE702:702. ITERATION --------- :NATO : 2 INDEPENDEND AND 4 TOTAL ATOMS IN UNITCELL SUBSTANCE: FeSe LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.12881 7.12881 10.43450 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 530.28024 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 80 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.31298E+00 :EFG001: EFG = 0.38236 *10**21 V / m**2 V20 TOT/SRF= 0.33113 -0.05220 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.19118 0.00000 0.00000 -0.19118 0.00000 0.00000 0.00000 -0.19118 0.00000 0.00000 -0.19118 0.00000 0.00000 0.00000 0.38236 0.00000 0.00000 0.38236 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 Se VCOUL-ZERO = 0.13079E+00 :EFG002: EFG = -4.15354 *10**21 V / m**2 V20 TOT/SRF= -3.59707 0.01056 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 2.07677 0.00000 0.00000 2.07677 0.00000 0.00000 0.00000 2.07677 0.00000 0.00000 2.07677 0.00000 0.00000 0.00000 -4.15354 0.00000 0.00000 -4.15354 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 1788.663 0.000 0.000 1788.663 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.5511391E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.5511391E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4437252E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4437252E-03 :DEN : DENSITY INTEGRALS = -6223.954937 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.66020 0.65268 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.42787 -0.66020 -0.76767 v5,v5c,v5x 0.17339 0.65268 -0.47928 :VZERY:v0,v0c,v0x -0.69294 0.00000 -0.69294 v5,v5c,v5x -0.69294 0.00000 -0.69294 :VZERX:v0,v0c,v0x 0.07548 0.75338 -0.67790 v5,v5c,v5x 0.07548 0.75338 -0.67790 ------- FeSe.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5675 E(BOTTOM)= -3.605 E(TOP)= -3.530 LOCAL ORBITAL :E2_0001: E( 2)= 0.2350 E(BOTTOM)= -0.010 E(TOP)= 0.480 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Se :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= 0.3000 APW+lo :E2_0002: E( 2)= -3.1250 E(BOTTOM)= -3.160 E(TOP)= -3.090 LOCAL ORBITAL :E0_0002: E( 0)= -1.0100 E(BOTTOM)= -1.550 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 551LOs: 54 RKM= 7.99 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5717668 -3.5717668 -3.5632975 -3.5632975 -3.5594708 :EIG00006: -3.5575905 -3.1217809 -3.1217214 -3.1212688 -3.1212478 :EIG00011: -3.1208693 -3.1208693 -3.1208215 -3.1208215 -3.1201621 :EIG00016: -3.1201188 -0.6606661 -0.5692384 -0.0392579 0.0778125 :EIG00021: 0.0946494 0.0946494 0.1500540 0.1592591 0.1592591 :EIG00026: 0.2835675 0.2864967 0.3280498 0.3440867 0.3440867 :EIG00031: 0.3771199 0.4275696 0.5277375 0.5277375 0.5881347 :EIG00036: 0.7357220 0.7979687 0.8919907 0.8919907 0.9150303 :EIG00041: 1.2867607 1.3448967 1.3578156 1.3700261 1.3754728 :EIG00046: 1.3788467 1.3788467 1.4300738 1.4678553 1.4678553 :EIG00051: 1.5871425 1.5871425 1.6773552 1.7093981 1.8902100 :EIG00056: 1.9660540 ******************************************************** :KPT : NUMBER OF K-POINTS: 819 ------- FeSe.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00022: 22 0.081973 0.146787 2.00000000 :BAN00023: 23 0.100248 0.157379 2.00000000 :BAN00024: 24 0.121062 0.179208 2.00000000 :BAN00025: 25 0.156253 0.239607 2.00000000 :BAN00026: 26 0.201087 0.287356 2.00000000 :BAN00027: 27 0.222060 0.299945 2.00000000 :BAN00028: 28 0.224315 0.328050 2.00000000 :BAN00029: 29 0.267890 0.358034 1.92502806 :BAN00030: 30 0.267928 0.358034 1.86132876 :BAN00031: 31 0.305408 0.453748 0.11773357 :BAN00032: 32 0.305673 0.454987 0.09590961 :BAN00033: 33 0.392039 0.527738 0.00000000 :BAN00034: 34 0.392039 0.527738 0.00000000 :BAN00035: 35 0.588135 0.851625 0.00000000 :BAN00036: 36 0.694974 0.862269 0.00000000 :BAN00037: 37 0.771264 0.970562 0.00000000 Energy to separate low and high energystates: -0.08926 :NLDA : NUMBER OF ELECTRONS = 60.000 :FLDA : F E R M I - ENERGY = 0.82861 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 60.000 :FER : F E R M I - ENERGY = 0.42232 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.045386 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3853 6.4400 6.1759 0.0345 2.1287 4.3113 0.0000 1.3604 1.2233 1.2394 2.3527 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0625 -0.6213 6.0476 -3.5347 0.0565 -0.6157 0.0065 -0.7518 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3228 0.0521 0.3923 0.1028 6.1194 0.2522 0.0281 0.1456 :VZZ001: EFG INSIDE SPHERE 1 = 0.458440 UP TO R = 2.38000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.646803 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.4031 2.187210.0434 0.0107 0.7443 1.4430 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: 1.2989 -0.5904 0.0148 -0.6846 9.9819 -3.1210 0.0002 -2.7267 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.1042 0.0793 2.1725 0.0998 0.0616 0.2124 0.0105 0.2509 :VZZ002: EFG INSIDE SPHERE 2 = -4.130768 UP TO R = 2.11000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 60.000000 :SUM : SUM OF EIGENVALUES = -103.141755222 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.0047420977 = 26.1569288265 sum_i Sigma_oo(i)*n(i)/2= 81.8096840569 *n/2= 81.8084832833 :EORB -0.706136991822 ------- FeSe.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.460855684 Ry :2S 001: 2S -59.385896974 Ry :2PP001: 2P* -51.087961226 Ry :2P 001: 2P -50.170552075 Ry :3S 001: 3S -6.057887991 Ry 2.ATOM Se 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 1417.745 0.000 0.000 -1417.745 :1S 002: 1S -918.025005745 Ry :2S 002: 2S -117.290832077 Ry :2PP002: 2P* -105.138392446 Ry :2P 002: 2P -102.069015737 Ry :3S 002: 3S -14.904238485 Ry :3PP002: 3P* -10.748942442 Ry :3P 002: 3P -10.317395205 Ry ------- FeSe.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.827247 0.000000 14883.055553 14888.882800 :RTO002: 2 54.270163 0.000000 39112.290424 39166.560587 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 6.6155799 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0444526 :NTO002: TOTAL CHARGE IN SPHERE 2 = 31.6464059 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 120.00000 119.99730 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 6.6183052 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0444636 :OTO002: TOTAL CHARGE IN SPHERE 2 = 31.6463838 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 120.00000 120.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0001723 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000734 :DIS : CHARGE DISTANCE ( 0.0001723 for atom 1 spin 1) 0.0001228 :BIG check (qbig,qrms,qtot) 0.574D-04 0.936D-04 0.123D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 8.77422 DISTAN 0.0000800 :CHARG: CLM CHARGE TOTAL 3.20592 DISTAN 0.0000485 :REDuction and DMIX in Broyd: 1.0998 0.2000 :INFO : Dynamic rescale 0.410D+01 :INFO : Number of Memory Steps 8 Skipping 178 :INFO : Reduction 0.7156 Expected 0.3070 Next 0.9882 All 0.2753 :INFO : Bounds 0.127D+00 0.200D+00 0.101D+00 0.101D+00 :DIRM : MEMORY 8/8 RESCALE 4.105 RED 0.716 PRED 0.307 NEXT 0.988 :INFO : DMIXM and Projections 0.101D+00 0.988D+00 :DIRP : |BROYD|= 0.122D-03 |PRATT|= 0.191D-03 ANGLE= 45.8 DEGREES :DIRB : |BROYD|= 0.507D-03 |PRATT|= 0.348D-03 ANGLE= 33.1 DEGREES MSEC1 MIXING SCHEME WITH 0.101 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 6.6182977 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0444739 :CTO002: TOTAL CHARGE IN SPHERE 2 = 31.6463773 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 120.00000 120.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14812.658586 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 370.918 0.000 0.000 370.918 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 370.918 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 370.918000000 partial forces ------- FeSe.scf0 -------- --------- :ITE703:703. ITERATION --------- :NATO : 2 INDEPENDEND AND 4 TOTAL ATOMS IN UNITCELL SUBSTANCE: FeSe LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.12881 7.12881 10.43450 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 530.28024 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 80 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.31299E+00 :EFG001: EFG = 0.38054 *10**21 V / m**2 V20 TOT/SRF= 0.32956 -0.05218 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.19027 0.00000 0.00000 -0.19027 0.00000 0.00000 0.00000 -0.19027 0.00000 0.00000 -0.19027 0.00000 0.00000 0.00000 0.38054 0.00000 0.00000 0.38054 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 Se VCOUL-ZERO = 0.13078E+00 :EFG002: EFG = -4.14956 *10**21 V / m**2 V20 TOT/SRF= -3.59363 0.01055 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 2.07478 0.00000 0.00000 2.07478 0.00000 0.00000 0.00000 2.07478 0.00000 0.00000 2.07478 0.00000 0.00000 0.00000 -4.14956 0.00000 0.00000 -4.14956 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 1788.665 0.000 0.000 1788.665 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.5509927E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.5509927E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4437437E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4437437E-03 :DEN : DENSITY INTEGRALS = -6223.955113 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.66019 0.65267 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.42787 -0.66019 -0.76768 v5,v5c,v5x 0.17339 0.65267 -0.47928 :VZERY:v0,v0c,v0x -0.69294 0.00000 -0.69294 v5,v5c,v5x -0.69294 0.00000 -0.69294 :VZERX:v0,v0c,v0x 0.07548 0.75338 -0.67790 v5,v5c,v5x 0.07548 0.75338 -0.67790 ------- FeSe.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5675 E(BOTTOM)= -3.605 E(TOP)= -3.530 LOCAL ORBITAL :E2_0001: E( 2)= 0.2350 E(BOTTOM)= -0.010 E(TOP)= 0.480 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Se :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= 0.3000 APW+lo :E2_0002: E( 2)= -3.1250 E(BOTTOM)= -3.160 E(TOP)= -3.090 LOCAL ORBITAL :E0_0002: E( 0)= -1.0100 E(BOTTOM)= -1.550 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 551LOs: 54 RKM= 7.99 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5717663 -3.5717663 -3.5632970 -3.5632970 -3.5594637 :EIG00006: -3.5575834 -3.1217807 -3.1217212 -3.1212686 -3.1212476 :EIG00011: -3.1208693 -3.1208693 -3.1208214 -3.1208214 -3.1201621 :EIG00016: -3.1201188 -0.6606658 -0.5692384 -0.0392561 0.0778143 :EIG00021: 0.0946519 0.0946519 0.1500559 0.1592602 0.1592602 :EIG00026: 0.2835710 0.2864994 0.3280503 0.3440900 0.3440900 :EIG00031: 0.3771204 0.4275685 0.5277382 0.5277382 0.5881362 :EIG00036: 0.7357235 0.7979687 0.8919917 0.8919917 0.9150281 :EIG00041: 1.2867589 1.3448947 1.3578157 1.3700243 1.3754724 :EIG00046: 1.3788490 1.3788490 1.4300737 1.4678535 1.4678535 :EIG00051: 1.5871415 1.5871415 1.6773593 1.7093984 1.8902137 :EIG00056: 1.9660538 ******************************************************** :KPT : NUMBER OF K-POINTS: 819 ------- FeSe.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00022: 22 0.081975 0.146787 2.00000000 :BAN00023: 23 0.100249 0.157381 2.00000000 :BAN00024: 24 0.121064 0.179210 2.00000000 :BAN00025: 25 0.156254 0.239610 2.00000000 :BAN00026: 26 0.201090 0.287359 2.00000000 :BAN00027: 27 0.222063 0.299947 2.00000000 :BAN00028: 28 0.224320 0.328050 2.00000000 :BAN00029: 29 0.267893 0.358037 1.92502521 :BAN00030: 30 0.267932 0.358037 1.86132295 :BAN00031: 31 0.305412 0.453748 0.11773808 :BAN00032: 32 0.305677 0.454988 0.09591460 :BAN00033: 33 0.392041 0.527738 0.00000000 :BAN00034: 34 0.392041 0.527738 0.00000000 :BAN00035: 35 0.588136 0.851626 0.00000000 :BAN00036: 36 0.694976 0.862269 0.00000000 :BAN00037: 37 0.771262 0.970562 0.00000000 Energy to separate low and high energystates: -0.08926 :NLDA : NUMBER OF ELECTRONS = 60.000 :FLDA : F E R M I - ENERGY = 0.82862 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 60.000 :FER : F E R M I - ENERGY = 0.42227 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.046251 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3853 6.4398 6.1769 0.0345 2.1286 4.3112 0.0000 1.3615 1.2224 1.2421 2.3509 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0625 -0.6213 6.0476 -3.5347 0.0565 -0.6157 0.0065 -0.7518 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3228 0.0525 0.3922 0.1025 6.1204 0.2522 0.0281 0.1455 :VZZ001: EFG INSIDE SPHERE 1 = 0.513917 UP TO R = 2.38000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.646425 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.4031 2.186910.0433 0.0107 0.7442 1.4427 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: 1.2989 -0.5904 0.0148 -0.6846 9.9819 -3.1210 0.0002 -2.7266 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.1042 0.0796 2.1722 0.0997 0.0615 0.2124 0.0105 0.2509 :VZZ002: EFG INSIDE SPHERE 2 = -4.151251 UP TO R = 2.11000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 60.000000 :SUM : SUM OF EIGENVALUES = -103.141823026 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.0020003499 = 26.1562641378 sum_i Sigma_oo(i)*n(i)/2= 81.8056850444 *n/2= 81.8078199743 :EORB -0.70644251672 ------- FeSe.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.460847382 Ry :2S 001: 2S -59.385893276 Ry :2PP001: 2P* -51.087957041 Ry :2P 001: 2P -50.170547933 Ry :3S 001: 3S -6.057885550 Ry 2.ATOM Se 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 1417.780 0.000 0.000 -1417.780 :1S 002: 1S -918.025008467 Ry :2S 002: 2S -117.290831723 Ry :2PP002: 2P* -105.138392482 Ry :2P 002: 2P -102.069015718 Ry :3S 002: 3S -14.904238306 Ry :3PP002: 3P* -10.748942315 Ry :3P 002: 3P -10.317395118 Ry ------- FeSe.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.826388 0.000000 14883.055242 14888.881630 :RTO002: 2 54.269540 0.000000 39112.290363 39166.559903 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 6.6146054 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0453184 :NTO002: TOTAL CHARGE IN SPHERE 2 = 31.6460274 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 120.00000 119.99730 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 6.6182977 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0444739 :OTO002: TOTAL CHARGE IN SPHERE 2 = 31.6463773 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 120.00000 120.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0008113 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0003568 :DIS : CHARGE DISTANCE ( 0.0008113 for atom 1 spin 1) 0.0005840 :BIG check (qbig,qrms,qtot) 0.270D-03 0.443D-03 0.584D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 8.77428 DISTAN 0.0000844 :CHARG: CLM CHARGE TOTAL 3.20592 DISTAN 0.0002044 :REDuction and DMIX in Broyd: 1.0988 0.2000 :INFO : Dynamic rescale 0.415D+01 :INFO : Number of Memory Steps 8 Skipping 179 :INFO : Reduction 3.0741 Expected 0.9882 Next 0.2401 All 3.5598 :INFO : Bounds 0.506D-01 0.200D+00 0.416D+00 0.506D-01 :DIRM : MEMORY 8/8 RESCALE 4.149 RED 3.074 PRED 0.988 NEXT 0.240 :INFO : DMIXM and Projections 0.506D-01 0.240D+00 :DIRP : |BROYD|= 0.239D-03 |PRATT|= 0.102D-03 ANGLE= 43.0 DEGREES :DIRB : |BROYD|= 0.576D-03 |PRATT|= 0.621D-03 ANGLE= 51.8 DEGREES MSEC1 MIXING SCHEME WITH 0.051 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 6.6183253 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0444697 :CTO002: TOTAL CHARGE IN SPHERE 2 = 31.6463676 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 120.00000 120.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14812.659035 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 370.885 0.000 0.000 370.885 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 0.000 370.885 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 370.885000000 partial forces ------- FeSe.scf0 -------- --------- :ITE704:704. ITERATION --------- :NATO : 2 INDEPENDEND AND 4 TOTAL ATOMS IN UNITCELL SUBSTANCE: FeSe LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.12881 7.12881 10.43450 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 530.28024 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 80 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.31300E+00 :EFG001: EFG = 0.38155 *10**21 V / m**2 V20 TOT/SRF= 0.33044 -0.05215 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.19078 0.00000 0.00000 -0.19078 0.00000 0.00000 0.00000 -0.19078 0.00000 0.00000 -0.19078 0.00000 0.00000 0.00000 0.38155 0.00000 0.00000 0.38155 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 Se VCOUL-ZERO = 0.13079E+00 :EFG002: EFG = -4.14619 *10**21 V / m**2 V20 TOT/SRF= -3.59070 0.01054 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 2.07309 0.00000 0.00000 2.07309 0.00000 0.00000 0.00000 2.07309 0.00000 0.00000 2.07309 0.00000 0.00000 0.00000 -4.14619 0.00000 0.00000 -4.14619 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 1789.149 0.000 0.000 1789.149 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.5509917E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.5509917E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4437529E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4437529E-03 :DEN : DENSITY INTEGRALS = -6223.955525 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.66019 0.65268 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.42788 -0.66019 -0.76769 v5,v5c,v5x 0.17339 0.65268 -0.47928 :VZERY:v0,v0c,v0x -0.69294 0.00000 -0.69294 v5,v5c,v5x -0.69294 0.00000 -0.69294 :VZERX:v0,v0c,v0x 0.07548 0.75339 -0.67791 v5,v5c,v5x 0.07548 0.75339 -0.67791 ------- FeSe.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5675 E(BOTTOM)= -3.605 E(TOP)= -3.530 LOCAL ORBITAL :E2_0001: E( 2)= 0.2350 E(BOTTOM)= -0.010 E(TOP)= 0.480 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Se :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= 0.3000 APW+lo :E2_0002: E( 2)= -3.1250 E(BOTTOM)= -3.160 E(TOP)= -3.090 LOCAL ORBITAL :E0_0002: E( 0)= -1.0100 E(BOTTOM)= -1.550 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 551LOs: 54 RKM= 7.99 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5717461 -3.5717461 -3.5632767 -3.5632767 -3.5594490 :EIG00006: -3.5575687 -3.1217887 -3.1217292 -3.1212764 -3.1212554 :EIG00011: -3.1208773 -3.1208773 -3.1208294 -3.1208294 -3.1201702 :EIG00016: -3.1201269 -0.6606651 -0.5692387 -0.0392486 0.0778259 :EIG00021: 0.0946592 0.0946592 0.1500735 0.1592642 0.1592642 :EIG00026: 0.2835830 0.2865109 0.3280691 0.3441019 0.3441019 :EIG00031: 0.3771407 0.4275755 0.5277449 0.5277449 0.5881393 :EIG00036: 0.7357318 0.7979755 0.8919992 0.8919992 0.9150307 :EIG00041: 1.2867662 1.3449014 1.3578191 1.3700284 1.3754799 :EIG00046: 1.3788548 1.3788548 1.4300747 1.4678573 1.4678573 :EIG00051: 1.5871473 1.5871473 1.6773662 1.7094034 1.8902183 :EIG00056: 1.9660636 ******************************************************** :KPT : NUMBER OF K-POINTS: 819 ------- FeSe.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00022: 22 0.081981 0.146791 2.00000000 :BAN00023: 23 0.100259 0.157398 2.00000000 :BAN00024: 24 0.121072 0.179215 2.00000000 :BAN00025: 25 0.156257 0.239626 2.00000000 :BAN00026: 26 0.201104 0.287372 2.00000000 :BAN00027: 27 0.222077 0.299957 2.00000000 :BAN00028: 28 0.224331 0.328069 2.00000000 :BAN00029: 29 0.267908 0.358048 1.92503262 :BAN00030: 30 0.267946 0.358048 1.86131065 :BAN00031: 31 0.305426 0.453758 0.11774053 :BAN00032: 32 0.305691 0.454997 0.09591619 :BAN00033: 33 0.392057 0.527745 0.00000000 :BAN00034: 34 0.392057 0.527745 0.00000000 :BAN00035: 35 0.588139 0.851630 0.00000000 :BAN00036: 36 0.694984 0.862275 0.00000000 :BAN00037: 37 0.771271 0.970569 0.00000000 Energy to separate low and high energystates: -0.08925 :NLDA : NUMBER OF ELECTRONS = 60.000 :FLDA : F E R M I - ENERGY = 0.82863 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 60.000 :FER : F E R M I - ENERGY = 0.42228 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.046183 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3853 6.4398 6.1768 0.0345 2.1286 4.3112 0.0000 1.3615 1.2224 1.2420 2.3509 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0625 -0.6213 6.0476 -3.5347 0.0565 -0.6157 0.0065 -0.7518 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3228 0.0525 0.3922 0.1025 6.1204 0.2523 0.0281 0.1455 :VZZ001: EFG INSIDE SPHERE 1 = 0.512528 UP TO R = 2.38000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.646467 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.4031 2.187010.0433 0.0107 0.7442 1.4427 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: 1.2989 -0.5904 0.0148 -0.6846 9.9819 -3.1210 0.0002 -2.7266 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.1042 0.0796 2.1722 0.0997 0.0615 0.2124 0.0105 0.2509 :VZZ002: EFG INSIDE SPHERE 2 = -4.151249 UP TO R = 2.11000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 60.000000 :SUM : SUM OF EIGENVALUES = -103.141517551 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.0020003499 = 26.1562641378 sum_i Sigma_oo(i)*n(i)/2= 81.8056850444 *n/2= 81.8078199743 :EORB -0.70644251672 ------- FeSe.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.460824110 Ry :2S 001: 2S -59.385869128 Ry :2PP001: 2P* -51.087932892 Ry :2P 001: 2P -50.170523783 Ry :3S 001: 3S -6.057866476 Ry 2.ATOM Se 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 1418.070 0.000 0.000 -1418.070 :1S 002: 1S -918.025024055 Ry :2S 002: 2S -117.290846739 Ry :2PP002: 2P* -105.138407755 Ry :2P 002: 2P -102.069030960 Ry :3S 002: 3S -14.904246587 Ry :3PP002: 3P* -10.748950541 Ry :3P 002: 3P -10.317403191 Ry ------- FeSe.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.826354 0.000000 14883.055322 14888.881677 :RTO002: 2 54.269707 0.000000 39112.290288 39166.559995 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 6.6146571 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0452504 :NTO002: TOTAL CHARGE IN SPHERE 2 = 31.6460695 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 120.00000 119.99730 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 6.6183253 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0444697 :OTO002: TOTAL CHARGE IN SPHERE 2 = 31.6463676 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 120.00000 120.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0007314 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0003133 :DIS : CHARGE DISTANCE ( 0.0007314 for atom 1 spin 1) 0.0005224 :BIG check (qbig,qrms,qtot) 0.244D-03 0.398D-03 0.522D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 8.77448 DISTAN 0.0000772 :CHARG: CLM CHARGE TOTAL 3.20592 DISTAN 0.0001894 :REDuction and DMIX in Broyd: 1.0990 0.2000 :INFO : Dynamic rescale 0.421D+01 :INFO : Number of Memory Steps 8 Skipping 180 :INFO : Reduction 0.9204 Expected 0.2401 Next 0.2581 All 0.9266 :INFO : Bounds 0.546D-01 0.200D+00 0.388D+00 0.546D-01 :DIRM : MEMORY 8/8 RESCALE 4.206 RED 0.920 PRED 0.240 NEXT 0.258 :INFO : DMIXM and Projections 0.546D-01 0.258D+00 :DIRP : |BROYD|= 0.118D-03 |PRATT|= 0.102D-03 ANGLE= 55.0 DEGREES :DIRB : |BROYD|= 0.563D-03 |PRATT|= 0.622D-03 ANGLE= 40.0 DEGREES MSEC1 MIXING SCHEME WITH 0.055 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 6.6183204 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0444749 :CTO002: TOTAL CHARGE IN SPHERE 2 = 31.6463649 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 120.00000 120.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14812.659022 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 371.079 0.000 0.000 371.079 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 0.000 371.079 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 371.079000000 partial forces ------- FeSe.scf0 -------- --------- :ITE705:705. ITERATION --------- :NATO : 2 INDEPENDEND AND 4 TOTAL ATOMS IN UNITCELL SUBSTANCE: FeSe LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.12881 7.12881 10.43450 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 530.28024 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 80 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.31300E+00 :EFG001: EFG = 0.38270 *10**21 V / m**2 V20 TOT/SRF= 0.33143 -0.05214 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.19135 0.00000 0.00000 -0.19135 0.00000 0.00000 0.00000 -0.19135 0.00000 0.00000 -0.19135 0.00000 0.00000 0.00000 0.38270 0.00000 0.00000 0.38270 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 Se VCOUL-ZERO = 0.13078E+00 :EFG002: EFG = -4.14850 *10**21 V / m**2 V20 TOT/SRF= -3.59270 0.01053 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 2.07425 0.00000 0.00000 2.07425 0.00000 0.00000 0.00000 2.07425 0.00000 0.00000 2.07425 0.00000 0.00000 0.00000 -4.14850 0.00000 0.00000 -4.14850 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 1789.222 0.000 0.000 1789.222 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.5510177E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.5510177E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4437241E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4437241E-03 :DEN : DENSITY INTEGRALS = -6223.956073 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.66018 0.65268 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.42787 -0.66018 -0.76769 v5,v5c,v5x 0.17339 0.65268 -0.47929 :VZERY:v0,v0c,v0x -0.69294 0.00000 -0.69294 v5,v5c,v5x -0.69294 0.00000 -0.69294 :VZERX:v0,v0c,v0x 0.07548 0.75340 -0.67791 v5,v5c,v5x 0.07548 0.75340 -0.67791 ------- FeSe.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5675 E(BOTTOM)= -3.605 E(TOP)= -3.530 LOCAL ORBITAL :E2_0001: E( 2)= 0.2350 E(BOTTOM)= -0.010 E(TOP)= 0.480 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Se :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= 0.3000 APW+lo :E2_0002: E( 2)= -3.1250 E(BOTTOM)= -3.160 E(TOP)= -3.090 LOCAL ORBITAL :E0_0002: E( 0)= -1.0100 E(BOTTOM)= -1.550 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 551LOs: 54 RKM= 7.99 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5717290 -3.5717290 -3.5632595 -3.5632595 -3.5594355 :EIG00006: -3.5575552 -3.1217933 -3.1217338 -3.1212809 -3.1212599 :EIG00011: -3.1208812 -3.1208812 -3.1208333 -3.1208333 -3.1201739 :EIG00016: -3.1201306 -0.6606654 -0.5692395 -0.0392453 0.0778338 :EIG00021: 0.0946655 0.0946655 0.1500877 0.1592671 0.1592671 :EIG00026: 0.2835942 0.2865208 0.3280844 0.3441120 0.3441120 :EIG00031: 0.3771581 0.4275784 0.5277501 0.5277501 0.5881403 :EIG00036: 0.7357374 0.7979799 0.8920024 0.8920024 0.9150324 :EIG00041: 1.2867695 1.3449042 1.3578196 1.3700304 1.3754825 :EIG00046: 1.3788581 1.3788581 1.4300748 1.4678583 1.4678583 :EIG00051: 1.5871492 1.5871492 1.6773679 1.7094058 1.8902190 :EIG00056: 1.9660694 ******************************************************** :KPT : NUMBER OF K-POINTS: 819 ------- FeSe.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00022: 22 0.081987 0.146795 2.00000000 :BAN00023: 23 0.100265 0.157412 2.00000000 :BAN00024: 24 0.121079 0.179219 2.00000000 :BAN00025: 25 0.156260 0.239640 2.00000000 :BAN00026: 26 0.201116 0.287383 2.00000000 :BAN00027: 27 0.222087 0.299966 2.00000000 :BAN00028: 28 0.224341 0.328084 2.00000000 :BAN00029: 29 0.267922 0.358058 1.92503921 :BAN00030: 30 0.267959 0.358058 1.86129723 :BAN00031: 31 0.305439 0.453765 0.11774401 :BAN00032: 32 0.305704 0.455004 0.09591954 :BAN00033: 33 0.392070 0.527750 0.00000000 :BAN00034: 34 0.392070 0.527750 0.00000000 :BAN00035: 35 0.588140 0.851632 0.00000000 :BAN00036: 36 0.694988 0.862278 0.00000000 :BAN00037: 37 0.771275 0.970574 0.00000000 Energy to separate low and high energystates: -0.08925 :NLDA : NUMBER OF ELECTRONS = 60.000 :FLDA : F E R M I - ENERGY = 0.82864 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 60.000 :FER : F E R M I - ENERGY = 0.42229 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.046114 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3853 6.4398 6.1768 0.0345 2.1286 4.3112 0.0000 1.3615 1.2224 1.2420 2.3508 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0625 -0.6213 6.0476 -3.5347 0.0565 -0.6157 0.0065 -0.7518 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3228 0.0525 0.3922 0.1025 6.1203 0.2523 0.0281 0.1455 :VZZ001: EFG INSIDE SPHERE 1 = 0.511603 UP TO R = 2.38000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.646504 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.4031 2.187010.0433 0.0107 0.7443 1.4427 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: 1.2989 -0.5904 0.0148 -0.6846 9.9819 -3.1210 0.0002 -2.7266 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.1042 0.0796 2.1722 0.0997 0.0615 0.2124 0.0105 0.2509 :VZZ002: EFG INSIDE SPHERE 2 = -4.151454 UP TO R = 2.11000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 60.000000 :SUM : SUM OF EIGENVALUES = -103.141221273 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.0020003499 = 26.1562641378 sum_i Sigma_oo(i)*n(i)/2= 81.8056850444 *n/2= 81.8078199743 :EORB -0.70644251672 ------- FeSe.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.460806363 Ry :2S 001: 2S -59.385849004 Ry :2PP001: 2P* -51.087912972 Ry :2P 001: 2P -50.170503846 Ry :3S 001: 3S -6.057849953 Ry 2.ATOM Se 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 1418.109 0.000 0.000 -1418.109 :1S 002: 1S -918.025029980 Ry :2S 002: 2S -117.290852952 Ry :2PP002: 2P* -105.138413984 Ry :2P 002: 2P -102.069037188 Ry :3S 002: 3S -14.904250825 Ry :3PP002: 3P* -10.748954753 Ry :3P 002: 3P -10.317407352 Ry ------- FeSe.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.826320 0.000000 14883.055325 14888.881646 :RTO002: 2 54.269777 0.000000 39112.290270 39166.560046 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 6.6147213 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0451810 :NTO002: TOTAL CHARGE IN SPHERE 2 = 31.6461068 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 120.00000 119.99730 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 6.6183204 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0444749 :OTO002: TOTAL CHARGE IN SPHERE 2 = 31.6463649 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 120.00000 120.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0006539 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0002796 :DIS : CHARGE DISTANCE ( 0.0006539 for atom 1 spin 1) 0.0004668 :BIG check (qbig,qrms,qtot) 0.218D-03 0.356D-03 0.467D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 8.77451 DISTAN 0.0000744 :CHARG: CLM CHARGE TOTAL 3.20592 DISTAN 0.0001733 :REDuction and DMIX in Broyd: 1.0991 0.2000 :INFO : Dynamic rescale 0.425D+01 :INFO : Number of Memory Steps 8 Skipping 181 :INFO : Reduction 0.9400 Expected 0.2581 Next 0.2689 All 0.9161 :INFO : Bounds 0.596D-01 0.200D+00 0.372D+00 0.596D-01 :DIRM : MEMORY 8/8 RESCALE 4.253 RED 0.940 PRED 0.258 NEXT 0.269 :INFO : DMIXM and Projections 0.596D-01 0.269D+00 :DIRP : |BROYD|= 0.466D-03 |PRATT|= 0.109D-03 ANGLE= 76.1 DEGREES :DIRB : |BROYD|= 0.219D-02 |PRATT|= 0.622D-03 ANGLE= 42.3 DEGREES MSEC1 MIXING SCHEME WITH 0.060 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 6.6182482 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0445152 :CTO002: TOTAL CHARGE IN SPHERE 2 = 31.6463607 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 120.00000 120.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14812.659007 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 371.113 0.000 0.000 371.113 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 0.000 371.113 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 371.113000000 partial forces ------- FeSe.scf0 -------- --------- :ITE706:706. ITERATION --------- :NATO : 2 INDEPENDEND AND 4 TOTAL ATOMS IN UNITCELL SUBSTANCE: FeSe LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.12881 7.12881 10.43450 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 530.28024 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 80 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.31301E+00 :EFG001: EFG = 0.39107 *10**21 V / m**2 V20 TOT/SRF= 0.33867 -0.05212 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.19553 0.00000 0.00000 -0.19553 0.00000 0.00000 0.00000 -0.19553 0.00000 0.00000 -0.19553 0.00000 0.00000 0.00000 0.39107 0.00000 0.00000 0.39107 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 Se VCOUL-ZERO = 0.13078E+00 :EFG002: EFG = -4.16509 *10**21 V / m**2 V20 TOT/SRF= -3.60707 0.01051 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 2.08254 0.00000 0.00000 2.08254 0.00000 0.00000 0.00000 2.08254 0.00000 0.00000 2.08254 0.00000 0.00000 0.00000 -4.16509 0.00000 0.00000 -4.16509 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 1788.792 0.000 0.000 1788.792 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.5511516E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.5511516E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4435708E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4435708E-03 :DEN : DENSITY INTEGRALS = -6223.958001 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.66014 0.65266 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.42783 -0.66014 -0.76769 v5,v5c,v5x 0.17338 0.65266 -0.47929 :VZERY:v0,v0c,v0x -0.69294 0.00000 -0.69294 v5,v5c,v5x -0.69294 0.00000 -0.69294 :VZERX:v0,v0c,v0x 0.07548 0.75339 -0.67791 v5,v5c,v5x 0.07548 0.75339 -0.67791 ------- FeSe.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5675 E(BOTTOM)= -3.605 E(TOP)= -3.530 LOCAL ORBITAL :E2_0001: E( 2)= 0.2350 E(BOTTOM)= -0.010 E(TOP)= 0.480 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Se :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= 0.3000 APW+lo :E2_0002: E( 2)= -3.1250 E(BOTTOM)= -3.160 E(TOP)= -3.090 LOCAL ORBITAL :E0_0002: E( 0)= -1.0100 E(BOTTOM)= -1.550 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 551LOs: 54 RKM= 7.99 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5716745 -3.5716745 -3.5632048 -3.5632048 -3.5594079 :EIG00006: -3.5575275 -3.1218007 -3.1217411 -3.1212883 -3.1212672 :EIG00011: -3.1208851 -3.1208851 -3.1208372 -3.1208372 -3.1201767 :EIG00016: -3.1201334 -0.6606678 -0.5692433 -0.0392406 0.0778586 :EIG00021: 0.0946823 0.0946823 0.1501365 0.1592735 0.1592735 :EIG00026: 0.2836214 0.2865428 0.3281351 0.3441386 0.3441386 :EIG00031: 0.3772163 0.4275803 0.5277608 0.5277608 0.5881412 :EIG00036: 0.7357536 0.7979867 0.8920092 0.8920092 0.9150330 :EIG00041: 1.2867715 1.3449047 1.3578153 1.3700326 1.3754831 :EIG00046: 1.3788676 1.3788676 1.4300733 1.4678554 1.4678554 :EIG00051: 1.5871476 1.5871476 1.6773670 1.7094086 1.8902166 :EIG00056: 1.9660832 ******************************************************** :KPT : NUMBER OF K-POINTS: 819 ------- FeSe.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00022: 22 0.082001 0.146804 2.00000000 :BAN00023: 23 0.100285 0.157460 2.00000000 :BAN00024: 24 0.121098 0.179229 2.00000000 :BAN00025: 25 0.156266 0.239684 2.00000000 :BAN00026: 26 0.201149 0.287411 2.00000000 :BAN00027: 27 0.222121 0.299984 2.00000000 :BAN00028: 28 0.224367 0.328135 2.00000000 :BAN00029: 29 0.267960 0.358083 1.92507043 :BAN00030: 30 0.267992 0.358083 1.86125212 :BAN00031: 31 0.305473 0.453783 0.11775947 :BAN00032: 32 0.305738 0.455022 0.09592867 :BAN00033: 33 0.392109 0.527761 0.00000000 :BAN00034: 34 0.392109 0.527761 0.00000000 :BAN00035: 35 0.588141 0.851637 0.00000000 :BAN00036: 36 0.694995 0.862283 0.00000000 :BAN00037: 37 0.771284 0.970584 0.00000000 Energy to separate low and high energystates: -0.08924 :NLDA : NUMBER OF ELECTRONS = 60.000 :FLDA : F E R M I - ENERGY = 0.82867 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 60.000 :FER : F E R M I - ENERGY = 0.42233 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.045887 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3852 6.4398 6.1766 0.0345 2.1286 4.3112 0.0000 1.3615 1.2223 1.2419 2.3508 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0625 -0.6213 6.0476 -3.5347 0.0565 -0.6157 0.0065 -0.7518 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3228 0.0525 0.3922 0.1025 6.1201 0.2523 0.0281 0.1455 :VZZ001: EFG INSIDE SPHERE 1 = 0.504287 UP TO R = 2.38000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.646621 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.4031 2.187110.0434 0.0107 0.7443 1.4428 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: 1.2989 -0.5904 0.0148 -0.6847 9.9819 -3.1210 0.0002 -2.7267 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.1042 0.0796 2.1723 0.0998 0.0615 0.2125 0.0105 0.2509 :VZZ002: EFG INSIDE SPHERE 2 = -4.152304 UP TO R = 2.11000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 60.000000 :SUM : SUM OF EIGENVALUES = -103.140261532 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.0020003499 = 26.1562641378 sum_i Sigma_oo(i)*n(i)/2= 81.8056850444 *n/2= 81.8078199743 :EORB -0.70644251672 ------- FeSe.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.460771681 Ry :2S 001: 2S -59.385802530 Ry :2PP001: 2P* -51.087867865 Ry :2P 001: 2P -50.170458620 Ry :3S 001: 3S -6.057803123 Ry 2.ATOM Se 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 1417.855 0.000 0.000 -1417.855 :1S 002: 1S -918.025026291 Ry :2S 002: 2S -117.290851498 Ry :2PP002: 2P* -105.138412068 Ry :2P 002: 2P -102.069035335 Ry :3S 002: 3S -14.904255782 Ry :3PP002: 3P* -10.748959719 Ry :3P 002: 3P -10.317412436 Ry ------- FeSe.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.826164 0.000000 14883.055311 14888.881475 :RTO002: 2 54.269825 0.000000 39112.290163 39166.559988 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 6.6149412 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0449540 :NTO002: TOTAL CHARGE IN SPHERE 2 = 31.6462238 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 120.00000 119.99730 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 6.6182482 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0445152 :OTO002: TOTAL CHARGE IN SPHERE 2 = 31.6463607 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 120.00000 120.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0004280 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0001746 :DIS : CHARGE DISTANCE ( 0.0004280 for atom 1 spin 1) 0.0003013 :BIG check (qbig,qrms,qtot) 0.143D-03 0.231D-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 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 8.77441 DISTAN 0.0000729 :CHARG: CLM CHARGE TOTAL 3.20592 DISTAN 0.0001194 :REDuction and DMIX in Broyd: 1.0994 0.2000 :INFO : Dynamic rescale 0.421D+01 :INFO : Number of Memory Steps 8 Skipping 182 :INFO : Reduction 0.8466 Expected 0.2689 Next 0.3642 All 0.6997 :INFO : Bounds 0.852D-01 0.200D+00 0.275D+00 0.852D-01 :DIRM : MEMORY 8/8 RESCALE 4.213 RED 0.847 PRED 0.269 NEXT 0.364 :INFO : DMIXM and Projections 0.852D-01 0.364D+00 :DIRP : |BROYD|= 0.267D-03 |PRATT|= 0.151D-03 ANGLE= 64.5 DEGREES :DIRB : |BROYD|= 0.144D-02 |PRATT|= 0.622D-03 ANGLE= 40.3 DEGREES MSEC1 MIXING SCHEME WITH 0.085 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 6.6181995 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0445330 :CTO002: TOTAL CHARGE IN SPHERE 2 = 31.6463673 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 120.00000 120.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14812.658958 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 370.937 0.000 0.000 370.937 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 370.937 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 370.937000000 partial forces ------- FeSe.scf0 -------- --------- :ITE707:707. ITERATION --------- :NATO : 2 INDEPENDEND AND 4 TOTAL ATOMS IN UNITCELL SUBSTANCE: FeSe LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.12881 7.12881 10.43450 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 530.28024 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 80 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.31302E+00 :EFG001: EFG = 0.39634 *10**21 V / m**2 V20 TOT/SRF= 0.34324 -0.05210 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.19817 0.00000 0.00000 -0.19817 0.00000 0.00000 0.00000 -0.19817 0.00000 0.00000 -0.19817 0.00000 0.00000 0.00000 0.39634 0.00000 0.00000 0.39634 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 Se VCOUL-ZERO = 0.13077E+00 :EFG002: EFG = -4.17100 *10**21 V / m**2 V20 TOT/SRF= -3.61219 0.01050 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 2.08550 0.00000 0.00000 2.08550 0.00000 0.00000 0.00000 2.08550 0.00000 0.00000 2.08550 0.00000 0.00000 0.00000 -4.17100 0.00000 0.00000 -4.17100 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 1788.479 0.000 0.000 1788.479 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.5512352E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.5512352E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4434719E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4434719E-03 :DEN : DENSITY INTEGRALS = -6223.959904 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.66011 0.65265 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.42780 -0.66011 -0.76769 v5,v5c,v5x 0.17337 0.65265 -0.47929 :VZERY:v0,v0c,v0x -0.69294 0.00000 -0.69294 v5,v5c,v5x -0.69294 0.00000 -0.69294 :VZERX:v0,v0c,v0x 0.07549 0.75339 -0.67791 v5,v5c,v5x 0.07549 0.75339 -0.67791 ------- FeSe.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5675 E(BOTTOM)= -3.605 E(TOP)= -3.530 LOCAL ORBITAL :E2_0001: E( 2)= 0.2350 E(BOTTOM)= -0.010 E(TOP)= 0.480 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Se :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= 0.3000 APW+lo :E2_0002: E( 2)= -3.1250 E(BOTTOM)= -3.160 E(TOP)= -3.090 LOCAL ORBITAL :E0_0002: E( 0)= -1.0100 E(BOTTOM)= -1.550 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 551LOs: 54 RKM= 7.99 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5716386 -3.5716386 -3.5631687 -3.5631687 -3.5593902 :EIG00006: -3.5575098 -3.1217954 -3.1217359 -3.1212830 -3.1212619 :EIG00011: -3.1208780 -3.1208780 -3.1208302 -3.1208302 -3.1201691 :EIG00016: -3.1201258 -0.6606650 -0.5692410 -0.0392340 0.0778777 :EIG00021: 0.0946949 0.0946949 0.1501701 0.1592805 0.1592805 :EIG00026: 0.2836386 0.2865573 0.3281691 0.3441565 0.3441565 :EIG00031: 0.3772550 0.4275842 0.5277697 0.5277697 0.5881447 :EIG00036: 0.7357663 0.7979920 0.8920167 0.8920167 0.9150335 :EIG00041: 1.2867747 1.3449054 1.3578159 1.3700357 1.3754849 :EIG00046: 1.3788757 1.3788757 1.4300746 1.4678551 1.4678551 :EIG00051: 1.5871489 1.5871489 1.6773681 1.7094124 1.8902186 :EIG00056: 1.9660942 ******************************************************** :KPT : NUMBER OF K-POINTS: 819 ------- FeSe.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00022: 22 0.082013 0.146813 2.00000000 :BAN00023: 23 0.100301 0.157493 2.00000000 :BAN00024: 24 0.121113 0.179238 2.00000000 :BAN00025: 25 0.156273 0.239713 2.00000000 :BAN00026: 26 0.201171 0.287429 2.00000000 :BAN00027: 27 0.222145 0.299996 2.00000000 :BAN00028: 28 0.224384 0.328169 2.00000000 :BAN00029: 29 0.267985 0.358100 1.92508671 :BAN00030: 30 0.268014 0.358100 1.86121726 :BAN00031: 31 0.305496 0.453796 0.11776453 :BAN00032: 32 0.305761 0.455035 0.09592975 :BAN00033: 33 0.392135 0.527770 0.00000000 :BAN00034: 34 0.392135 0.527770 0.00000000 :BAN00035: 35 0.588145 0.851643 0.00000000 :BAN00036: 36 0.695002 0.862288 0.00000000 :BAN00037: 37 0.771290 0.970593 0.00000000 Energy to separate low and high energystates: -0.08923 :NLDA : NUMBER OF ELECTRONS = 60.000 :FLDA : F E R M I - ENERGY = 0.82870 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 60.000 :FER : F E R M I - ENERGY = 0.42235 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.045753 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3852 6.4398 6.1764 0.0345 2.1286 4.3112 0.0000 1.3615 1.2222 1.2419 2.3508 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0625 -0.6213 6.0476 -3.5346 0.0565 -0.6157 0.0065 -0.7518 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3228 0.0525 0.3922 0.1025 6.1200 0.2523 0.0281 0.1455 :VZZ001: EFG INSIDE SPHERE 1 = 0.499362 UP TO R = 2.38000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.646684 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.4031 2.187210.0434 0.0107 0.7443 1.4428 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: 1.2989 -0.5904 0.0148 -0.6847 9.9819 -3.1210 0.0002 -2.7267 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.1042 0.0796 2.1724 0.0998 0.0615 0.2125 0.0105 0.2510 :VZZ002: EFG INSIDE SPHERE 2 = -4.152812 UP TO R = 2.11000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 60.000000 :SUM : SUM OF EIGENVALUES = -103.139378627 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.0020003499 = 26.1562641378 sum_i Sigma_oo(i)*n(i)/2= 81.8056850444 *n/2= 81.8078199743 :EORB -0.70644251672 ------- FeSe.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.460746723 Ry :2S 001: 2S -59.385771350 Ry :2PP001: 2P* -51.087837397 Ry :2P 001: 2P -50.170428089 Ry :3S 001: 3S -6.057772505 Ry 2.ATOM Se 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 1417.684 0.000 0.000 -1417.684 :1S 002: 1S -918.025014509 Ry :2S 002: 2S -117.290840312 Ry :2PP002: 2P* -105.138400709 Ry :2P 002: 2P -102.069024001 Ry :3S 002: 3S -14.904248977 Ry :3PP002: 3P* -10.748952975 Ry :3P 002: 3P -10.317405802 Ry ------- FeSe.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.826074 0.000000 14883.055264 14888.881338 :RTO002: 2 54.269724 0.000000 39112.289980 39166.559704 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 6.6150838 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0448198 :NTO002: TOTAL CHARGE IN SPHERE 2 = 31.6462866 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 120.00000 119.99730 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 6.6181995 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0445330 :OTO002: TOTAL CHARGE IN SPHERE 2 = 31.6463673 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 120.00000 120.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0002966 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0001220 :DIS : CHARGE DISTANCE ( 0.0002966 for atom 1 spin 1) 0.0002093 :BIG check (qbig,qrms,qtot) 0.989D-04 0.160D-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 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 8.77446 DISTAN 0.0000690 :CHARG: CLM CHARGE TOTAL 3.20592 DISTAN 0.0000861 :REDuction and DMIX in Broyd: 1.0996 0.2000 :INFO : Dynamic rescale 0.409D+01 :INFO : Number of Memory Steps 8 Skipping 183 :INFO : Reduction 0.8414 Expected 0.3642 Next 0.2187 All 0.7353 :INFO : Bounds 0.116D+00 0.200D+00 0.457D+00 0.116D+00 :DIRM : MEMORY 8/8 RESCALE 4.093 RED 0.841 PRED 0.364 NEXT 0.219 :INFO : DMIXM and Projections 0.116D+00 0.219D+00 :DIRP : |BROYD|= 0.121D-02 |PRATT|= 0.188D-03 ANGLE= 27.8 DEGREES :DIRB : |BROYD|= 0.462D-02 |PRATT|= 0.621D-03 ANGLE= 35.7 DEGREES MSEC1 MIXING SCHEME WITH 0.116 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 6.6180923 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0445328 :CTO002: TOTAL CHARGE IN SPHERE 2 = 31.6464211 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 120.00000 120.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14812.658930 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 370.795 0.000 0.000 370.795 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 370.795 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 370.795000000 partial forces ------- FeSe.scf0 -------- --------- :ITE708:708. ITERATION --------- :NATO : 2 INDEPENDEND AND 4 TOTAL ATOMS IN UNITCELL SUBSTANCE: FeSe LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.12881 7.12881 10.43450 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 530.28024 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 80 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.31307E+00 :EFG001: EFG = 0.40784 *10**21 V / m**2 V20 TOT/SRF= 0.35320 -0.05189 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.20392 0.00000 0.00000 -0.20392 0.00000 0.00000 0.00000 -0.20392 0.00000 0.00000 -0.20392 0.00000 0.00000 0.00000 0.40784 0.00000 0.00000 0.40784 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 Se VCOUL-ZERO = 0.13078E+00 :EFG002: EFG = -4.15440 *10**21 V / m**2 V20 TOT/SRF= -3.59781 0.01041 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 2.07720 0.00000 0.00000 2.07720 0.00000 0.00000 0.00000 2.07720 0.00000 0.00000 2.07720 0.00000 0.00000 0.00000 -4.15440 0.00000 0.00000 -4.15440 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 1788.205 0.000 0.000 1788.205 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.5513878E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.5513878E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4432142E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4432142E-03 :DEN : DENSITY INTEGRALS = -6223.967729 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.66002 0.65263 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.42775 -0.66002 -0.76773 v5,v5c,v5x 0.17335 0.65263 -0.47928 :VZERY:v0,v0c,v0x -0.69294 0.00000 -0.69294 v5,v5c,v5x -0.69294 0.00000 -0.69294 :VZERX:v0,v0c,v0x 0.07551 0.75342 -0.67792 v5,v5c,v5x 0.07551 0.75342 -0.67792 ------- FeSe.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5675 E(BOTTOM)= -3.605 E(TOP)= -3.530 LOCAL ORBITAL :E2_0001: E( 2)= 0.2350 E(BOTTOM)= -0.010 E(TOP)= 0.480 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Se :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= 0.3000 APW+lo :E2_0002: E( 2)= -3.1250 E(BOTTOM)= -3.160 E(TOP)= -3.090 LOCAL ORBITAL :E0_0002: E( 0)= -1.0100 E(BOTTOM)= -1.550 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 551LOs: 54 RKM= 7.99 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5715291 -3.5715291 -3.5630589 -3.5630589 -3.5593271 :EIG00006: -3.5574466 -3.1217464 -3.1216868 -3.1212331 -3.1212120 :EIG00011: -3.1208271 -3.1208271 -3.1207792 -3.1207792 -3.1201180 :EIG00016: -3.1200747 -0.6606367 -0.5692131 -0.0391924 0.0779491 :EIG00021: 0.0947421 0.0947421 0.1502776 0.1593150 0.1593150 :EIG00026: 0.2836935 0.2866076 0.3282738 0.3442169 0.3442169 :EIG00031: 0.3773731 0.4276134 0.5278093 0.5278093 0.5881694 :EIG00036: 0.7358158 0.7980167 0.8920574 0.8920574 0.9150373 :EIG00041: 1.2867992 1.3449152 1.3578369 1.3700542 1.3755030 :EIG00046: 1.3789101 1.3789101 1.4300887 1.4678654 1.4678654 :EIG00051: 1.5871690 1.5871690 1.6773863 1.7094360 1.8902452 :EIG00056: 1.9661409 ******************************************************** :KPT : NUMBER OF K-POINTS: 819 ------- FeSe.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00022: 22 0.082056 0.146850 2.00000000 :BAN00023: 23 0.100362 0.157598 2.00000000 :BAN00024: 24 0.121167 0.179279 2.00000000 :BAN00025: 25 0.156306 0.239808 2.00000000 :BAN00026: 26 0.201246 0.287485 2.00000000 :BAN00027: 27 0.222226 0.300039 2.00000000 :BAN00028: 28 0.224446 0.328274 2.00000000 :BAN00029: 29 0.268069 0.358159 1.92513351 :BAN00030: 30 0.268089 0.358159 1.86113002 :BAN00031: 31 0.305568 0.453847 0.11778821 :BAN00032: 32 0.305833 0.455085 0.09593691 :BAN00033: 33 0.392219 0.527809 0.00000000 :BAN00034: 34 0.392219 0.527809 0.00000000 :BAN00035: 35 0.588169 0.851672 0.00000000 :BAN00036: 36 0.695032 0.862313 0.00000000 :BAN00037: 37 0.771321 0.970635 0.00000000 Energy to separate low and high energystates: -0.08919 :NLDA : NUMBER OF ELECTRONS = 60.000 :FLDA : F E R M I - ENERGY = 0.82877 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 60.000 :FER : F E R M I - ENERGY = 0.42243 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.045416 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3852 6.4398 6.1761 0.0345 2.1286 4.3112 0.0000 1.3616 1.2220 1.2417 2.3508 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0625 -0.6212 6.0476 -3.5345 0.0564 -0.6157 0.0065 -0.7518 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3227 0.0525 0.3922 0.1026 6.1196 0.2524 0.0281 0.1456 :VZZ001: EFG INSIDE SPHERE 1 = 0.487377 UP TO R = 2.38000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.646819 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.4031 2.187310.0434 0.0107 0.7444 1.4429 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: 1.2989 -0.5904 0.0147 -0.6847 9.9819 -3.1209 0.0002 -2.7266 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.1041 0.0797 2.1726 0.0998 0.0615 0.2126 0.0105 0.2510 :VZZ002: EFG INSIDE SPHERE 2 = -4.153652 UP TO R = 2.11000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 60.000000 :SUM : SUM OF EIGENVALUES = -103.135727288 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.0020003499 = 26.1562641378 sum_i Sigma_oo(i)*n(i)/2= 81.8056850444 *n/2= 81.8078199743 :EORB -0.70644251672 ------- FeSe.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.460648184 Ry :2S 001: 2S -59.385663287 Ry :2PP001: 2P* -51.087730286 Ry :2P 001: 2P -50.170320891 Ry :3S 001: 3S -6.057676040 Ry 2.ATOM Se 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 1417.635 0.000 0.000 -1417.635 :1S 002: 1S -918.024974229 Ry :2S 002: 2S -117.290792439 Ry :2PP002: 2P* -105.138354088 Ry :2P 002: 2P -102.068977221 Ry :3S 002: 3S -14.904196872 Ry :3PP002: 3P* -10.748901233 Ry :3P 002: 3P -10.317354182 Ry ------- FeSe.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.825885 0.000000 14883.054833 14888.880718 :RTO002: 2 54.269007 0.000000 39112.289125 39166.558132 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 6.6154892 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0444825 :NTO002: TOTAL CHARGE IN SPHERE 2 = 31.6464213 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 120.00000 119.99730 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 6.6180923 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0445328 :OTO002: TOTAL CHARGE IN SPHERE 2 = 31.6464211 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 120.00000 120.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0000886 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000202 :DIS : CHARGE DISTANCE ( 0.0000886 for atom 1 spin 1) 0.0000544 :BIG check (qbig,qrms,qtot) 0.295D-04 0.454D-04 0.544D-04 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 8.77541 DISTAN 0.0000300 :CHARG: CLM CHARGE TOTAL 3.20592 DISTAN 0.0000200 :REDuction and DMIX in Broyd: 1.0999 0.2000 :INFO : Dynamic rescale 0.375D+01 :INFO : Number of Memory Steps 8 Skipping 184 :INFO : Reduction 0.3489 Expected 0.2187 Next 0.6436 All 0.2544 :INFO : Bounds 0.232D+00 0.200D+00 0.155D+00 0.155D+00 :DIRM : MEMORY 8/8 RESCALE 3.753 RED 0.349 PRED 0.219 NEXT 0.644 :INFO : DMIXM and Projections 0.155D+00 0.644D+00 :DIRP : |BROYD|= 0.263D-03 |PRATT|= 0.101D-03 ANGLE= 40.7 DEGREES :DIRB : |BROYD|= 0.703D-03 |PRATT|= 0.210D-03 ANGLE= 97.6 DEGREES MSEC1 MIXING SCHEME WITH 0.155 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 6.6180880 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0445331 :CTO002: TOTAL CHARGE IN SPHERE 2 = 31.6464229 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 120.00000 120.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14812.658864 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 370.570 0.000 0.000 370.570 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 370.570 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 370.570000000 partial forces ------- FeSe.scf0 -------- --------- :ITE709:709. ITERATION --------- :NATO : 2 INDEPENDEND AND 4 TOTAL ATOMS IN UNITCELL SUBSTANCE: FeSe LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.12881 7.12881 10.43450 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 530.28024 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 80 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.31307E+00 :EFG001: EFG = 0.40921 *10**21 V / m**2 V20 TOT/SRF= 0.35439 -0.05185 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.20460 0.00000 0.00000 -0.20460 0.00000 0.00000 0.00000 -0.20460 0.00000 0.00000 -0.20460 0.00000 0.00000 0.00000 0.40921 0.00000 0.00000 0.40921 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 Se VCOUL-ZERO = 0.13079E+00 :EFG002: EFG = -4.14458 *10**21 V / m**2 V20 TOT/SRF= -3.58932 0.01039 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 2.07229 0.00000 0.00000 2.07229 0.00000 0.00000 0.00000 2.07229 0.00000 0.00000 2.07229 0.00000 0.00000 0.00000 -4.14458 0.00000 0.00000 -4.14458 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 1788.435 0.000 0.000 1788.435 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.5513896E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.5513896E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4431936E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4431936E-03 :DEN : DENSITY INTEGRALS = -6223.968266 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.66001 0.65263 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.42775 -0.66001 -0.76774 v5,v5c,v5x 0.17335 0.65263 -0.47928 :VZERY:v0,v0c,v0x -0.69294 0.00000 -0.69294 v5,v5c,v5x -0.69294 0.00000 -0.69294 :VZERX:v0,v0c,v0x 0.07551 0.75343 -0.67792 v5,v5c,v5x 0.07551 0.75343 -0.67792 ------- FeSe.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5675 E(BOTTOM)= -3.605 E(TOP)= -3.530 LOCAL ORBITAL :E2_0001: E( 2)= 0.2350 E(BOTTOM)= -0.010 E(TOP)= 0.480 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Se :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= 0.3000 APW+lo :E2_0002: E( 2)= -3.1250 E(BOTTOM)= -3.160 E(TOP)= -3.090 LOCAL ORBITAL :E0_0002: E( 0)= -1.0100 E(BOTTOM)= -1.550 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 551LOs: 54 RKM= 7.99 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5715150 -3.5715150 -3.5630447 -3.5630447 -3.5593186 :EIG00006: -3.5574381 -3.1217448 -3.1216852 -3.1212313 -3.1212102 :EIG00011: -3.1208262 -3.1208262 -3.1207784 -3.1207784 -3.1201175 :EIG00016: -3.1200742 -0.6606335 -0.5692103 -0.0391856 0.0779590 :EIG00021: 0.0947477 0.0947477 0.1502923 0.1593191 0.1593191 :EIG00026: 0.2837002 0.2866139 0.3282874 0.3442248 0.3442248 :EIG00031: 0.3773884 0.4276177 0.5278142 0.5278142 0.5881726 :EIG00036: 0.7358223 0.7980196 0.8920642 0.8920642 0.9150366 :EIG00041: 1.2868026 1.3449164 1.3578401 1.3700564 1.3755063 :EIG00046: 1.3789145 1.3789145 1.4300902 1.4678666 1.4678666 :EIG00051: 1.5871722 1.5871722 1.6773904 1.7094391 1.8902500 :EIG00056: 1.9661483 ******************************************************** :KPT : NUMBER OF K-POINTS: 819 ------- FeSe.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00022: 22 0.082061 0.146854 2.00000000 :BAN00023: 23 0.100371 0.157612 2.00000000 :BAN00024: 24 0.121174 0.179284 2.00000000 :BAN00025: 25 0.156310 0.239820 2.00000000 :BAN00026: 26 0.201256 0.287492 2.00000000 :BAN00027: 27 0.222238 0.300044 2.00000000 :BAN00028: 28 0.224454 0.328287 2.00000000 :BAN00029: 29 0.268080 0.358167 1.92514178 :BAN00030: 30 0.268099 0.358167 1.86112269 :BAN00031: 31 0.305577 0.453854 0.11779515 :BAN00032: 32 0.305842 0.455091 0.09594038 :BAN00033: 33 0.392230 0.527814 0.00000000 :BAN00034: 34 0.392230 0.527814 0.00000000 :BAN00035: 35 0.588173 0.851676 0.00000000 :BAN00036: 36 0.695037 0.862317 0.00000000 :BAN00037: 37 0.771325 0.970641 0.00000000 Energy to separate low and high energystates: -0.08919 :NLDA : NUMBER OF ELECTRONS = 60.000 :FLDA : F E R M I - ENERGY = 0.82878 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 60.000 :FER : F E R M I - ENERGY = 0.42244 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.045372 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3852 6.4398 6.1761 0.0345 2.1286 4.3112 0.0000 1.3616 1.2220 1.2417 2.3508 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0625 -0.6212 6.0476 -3.5345 0.0564 -0.6157 0.0065 -0.7518 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3227 0.0525 0.3922 0.1026 6.1196 0.2524 0.0281 0.1456 :VZZ001: EFG INSIDE SPHERE 1 = 0.486005 UP TO R = 2.38000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.646840 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.4031 2.187310.0434 0.0107 0.7444 1.4430 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: 1.2989 -0.5904 0.0147 -0.6847 9.9819 -3.1209 0.0002 -2.7265 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.1041 0.0797 2.1726 0.0998 0.0615 0.2126 0.0105 0.2511 :VZZ002: EFG INSIDE SPHERE 2 = -4.153746 UP TO R = 2.11000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 60.000000 :SUM : SUM OF EIGENVALUES = -103.135360969 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.0020003499 = 26.1562641378 sum_i Sigma_oo(i)*n(i)/2= 81.8056850444 *n/2= 81.8078199743 :EORB -0.70644251672 ------- FeSe.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.460635352 Ry :2S 001: 2S -59.385649777 Ry :2PP001: 2P* -51.087716876 Ry :2P 001: 2P -50.170307470 Ry :3S 001: 3S -6.057663474 Ry 2.ATOM Se 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 1417.807 0.000 0.000 -1417.807 :1S 002: 1S -918.024985225 Ry :2S 002: 2S -117.290798937 Ry :2PP002: 2P* -105.138361388 Ry :2P 002: 2P -102.068984413 Ry :3S 002: 3S -14.904195705 Ry :3PP002: 3P* -10.748900109 Ry :3P 002: 3P -10.317352951 Ry ------- FeSe.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.825859 0.000000 14883.054656 14888.880515 :RTO002: 2 54.268965 0.000000 39112.289134 39166.558099 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 6.6155348 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0444390 :NTO002: TOTAL CHARGE IN SPHERE 2 = 31.6464420 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 120.00000 119.99730 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 6.6180880 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0445331 :OTO002: TOTAL CHARGE IN SPHERE 2 = 31.6464229 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 120.00000 120.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0001218 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000189 :DIS : CHARGE DISTANCE ( 0.0001218 for atom 1 spin 1) 0.0000704 :BIG check (qbig,qrms,qtot) 0.406D-04 0.616D-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 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 8.77566 DISTAN 0.0000228 :CHARG: CLM CHARGE TOTAL 3.20592 DISTAN 0.0000300 :REDuction and DMIX in Broyd: 1.0999 0.2000 :INFO : Dynamic rescale 0.365D+01 :INFO : Number of Memory Steps 8 Skipping 185 :INFO : Reduction 1.1881 Expected 0.6436 Next 0.2241 All 1.3709 :INFO : Bounds 0.113D+00 0.200D+00 0.446D+00 0.113D+00 :DIRM : MEMORY 8/8 RESCALE 3.654 RED 1.188 PRED 0.644 NEXT 0.224 :INFO : DMIXM and Projections 0.113D+00 0.224D+00 :DIRP : |BROYD|= 0.254D-03 |PRATT|= 0.543D-04 ANGLE= 19.9 DEGREES :DIRB : |BROYD|= 0.510D-03 |PRATT|= 0.209D-03 ANGLE= 47.3 DEGREES MSEC1 MIXING SCHEME WITH 0.113 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 6.6180979 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0445415 :CTO002: TOTAL CHARGE IN SPHERE 2 = 31.6464096 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 120.00000 120.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14812.658856 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 370.628 0.000 0.000 370.628 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 370.628 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 370.628000000 partial forces ------- FeSe.scf0 -------- --------- :ITE710:710. ITERATION --------- :NATO : 2 INDEPENDEND AND 4 TOTAL ATOMS IN UNITCELL SUBSTANCE: FeSe LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.12881 7.12881 10.43450 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 530.28024 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 80 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.31307E+00 :EFG001: EFG = 0.40918 *10**21 V / m**2 V20 TOT/SRF= 0.35436 -0.05184 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.20459 0.00000 0.00000 -0.20459 0.00000 0.00000 0.00000 -0.20459 0.00000 0.00000 -0.20459 0.00000 0.00000 0.00000 0.40918 0.00000 0.00000 0.40918 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 Se VCOUL-ZERO = 0.13078E+00 :EFG002: EFG = -4.13180 *10**21 V / m**2 V20 TOT/SRF= -3.57824 0.01040 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 2.06590 0.00000 0.00000 2.06590 0.00000 0.00000 0.00000 2.06590 0.00000 0.00000 2.06590 0.00000 0.00000 0.00000 -4.13180 0.00000 0.00000 -4.13180 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 1788.806 0.000 0.000 1788.806 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.5513523E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.5513523E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4432298E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4432298E-03 :DEN : DENSITY INTEGRALS = -6223.966923 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.66000 0.65263 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.42775 -0.66000 -0.76774 v5,v5c,v5x 0.17335 0.65263 -0.47928 :VZERY:v0,v0c,v0x -0.69294 0.00000 -0.69294 v5,v5c,v5x -0.69294 0.00000 -0.69294 :VZERX:v0,v0c,v0x 0.07551 0.75343 -0.67792 v5,v5c,v5x 0.07551 0.75343 -0.67792 ------- FeSe.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5675 E(BOTTOM)= -3.605 E(TOP)= -3.530 LOCAL ORBITAL :E2_0001: E( 2)= 0.2350 E(BOTTOM)= -0.010 E(TOP)= 0.480 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Se :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= 0.3000 APW+lo :E2_0002: E( 2)= -3.1250 E(BOTTOM)= -3.160 E(TOP)= -3.090 LOCAL ORBITAL :E0_0002: E( 0)= -1.0100 E(BOTTOM)= -1.550 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 551LOs: 54 RKM= 7.99 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5715235 -3.5715235 -3.5630532 -3.5630532 -3.5593262 :EIG00006: -3.5574457 -3.1217544 -3.1216949 -3.1212408 -3.1212198 :EIG00011: -3.1208378 -3.1208378 -3.1207900 -3.1207900 -3.1201298 :EIG00016: -3.1200865 -0.6606372 -0.5692144 -0.0391881 0.0779543 :EIG00021: 0.0947425 0.0947425 0.1502859 0.1593150 0.1593150 :EIG00026: 0.2836930 0.2866075 0.3282798 0.3442189 0.3442189 :EIG00031: 0.3773798 0.4276145 0.5278094 0.5278094 0.5881698 :EIG00036: 0.7358182 0.7980151 0.8920626 0.8920626 0.9150324 :EIG00041: 1.2867987 1.3449129 1.3578377 1.3700535 1.3755045 :EIG00046: 1.3789109 1.3789109 1.4300879 1.4678637 1.4678637 :EIG00051: 1.5871697 1.5871697 1.6773902 1.7094356 1.8902492 :EIG00056: 1.9661458 ******************************************************** :KPT : NUMBER OF K-POINTS: 819 ------- FeSe.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00022: 22 0.082056 0.146850 2.00000000 :BAN00023: 23 0.100366 0.157606 2.00000000 :BAN00024: 24 0.121169 0.179279 2.00000000 :BAN00025: 25 0.156306 0.239814 2.00000000 :BAN00026: 26 0.201249 0.287485 2.00000000 :BAN00027: 27 0.222232 0.300038 2.00000000 :BAN00028: 28 0.224449 0.328280 2.00000000 :BAN00029: 29 0.268073 0.358162 1.92513932 :BAN00030: 30 0.268092 0.358162 1.86112700 :BAN00031: 31 0.305570 0.453848 0.11779446 :BAN00032: 32 0.305835 0.455086 0.09593922 :BAN00033: 33 0.392223 0.527809 0.00000000 :BAN00034: 34 0.392223 0.527809 0.00000000 :BAN00035: 35 0.588170 0.851672 0.00000000 :BAN00036: 36 0.695034 0.862314 0.00000000 :BAN00037: 37 0.771322 0.970637 0.00000000 Energy to separate low and high energystates: -0.08919 :NLDA : NUMBER OF ELECTRONS = 60.000 :FLDA : F E R M I - ENERGY = 0.82877 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 60.000 :FER : F E R M I - ENERGY = 0.42243 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.045396 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3852 6.4398 6.1761 0.0345 2.1286 4.3112 0.0000 1.3616 1.2220 1.2417 2.3508 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0625 -0.6212 6.0476 -3.5345 0.0564 -0.6157 0.0065 -0.7518 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3227 0.0525 0.3922 0.1026 6.1196 0.2524 0.0281 0.1456 :VZZ001: EFG INSIDE SPHERE 1 = 0.486300 UP TO R = 2.38000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.646834 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.4031 2.187310.0434 0.0107 0.7444 1.4430 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: 1.2989 -0.5904 0.0147 -0.6847 9.9819 -3.1209 0.0002 -2.7265 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.1041 0.0797 2.1726 0.0998 0.0615 0.2126 0.0105 0.2511 :VZZ002: EFG INSIDE SPHERE 2 = -4.153869 UP TO R = 2.11000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 60.000000 :SUM : SUM OF EIGENVALUES = -103.135820140 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.0020003499 = 26.1562641378 sum_i Sigma_oo(i)*n(i)/2= 81.8056850444 *n/2= 81.8078199743 :EORB -0.70644251672 ------- FeSe.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.460646401 Ry :2S 001: 2S -59.385662259 Ry :2PP001: 2P* -51.087729328 Ry :2P 001: 2P -50.170319923 Ry :3S 001: 3S -6.057672068 Ry 2.ATOM Se 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 1418.066 0.000 0.000 -1418.066 :1S 002: 1S -918.025010946 Ry :2S 002: 2S -117.290818907 Ry :2PP002: 2P* -105.138382314 Ry :2P 002: 2P -102.069005205 Ry :3S 002: 3S -14.904206980 Ry :3PP002: 3P* -10.748911384 Ry :3P 002: 3P -10.317364083 Ry ------- FeSe.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.825865 0.000000 14883.054377 14888.880242 :RTO002: 2 54.269061 0.000000 39112.289381 39166.558442 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 6.6154969 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0444631 :NTO002: TOTAL CHARGE IN SPHERE 2 = 31.6464368 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 120.00000 119.99730 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 6.6180979 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0445415 :OTO002: TOTAL CHARGE IN SPHERE 2 = 31.6464096 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 120.00000 120.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0000809 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000262 :DIS : CHARGE DISTANCE ( 0.0000809 for atom 1 spin 1) 0.0000536 :BIG check (qbig,qrms,qtot) 0.270D-04 0.425D-04 0.536D-04 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 8.77580 DISTAN 0.0000124 :CHARG: CLM CHARGE TOTAL 3.20592 DISTAN 0.0000223 :REDuction and DMIX in Broyd: 1.0999 0.2000 :INFO : Dynamic rescale 0.361D+01 :INFO : Number of Memory Steps 8 Skipping 186 :INFO : Reduction 0.6511 Expected 0.2241 Next 0.1892 All 0.7318 :INFO : Bounds 0.155D+00 0.200D+00 0.529D+00 0.155D+00 :DIRM : MEMORY 8/8 RESCALE 3.611 RED 0.651 PRED 0.224 NEXT 0.189 :INFO : DMIXM and Projections 0.155D+00 0.189D+00 :DIRP : |BROYD|= 0.122D-03 |PRATT|= 0.398D-04 ANGLE= 29.9 DEGREES :DIRB : |BROYD|= 0.456D-03 |PRATT|= 0.209D-03 ANGLE= 38.2 DEGREES MSEC1 MIXING SCHEME WITH 0.155 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 6.6181018 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0445450 :CTO002: TOTAL CHARGE IN SPHERE 2 = 31.6464041 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 120.00000 120.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14812.658862 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 370.740 0.000 0.000 370.740 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 370.740 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 370.740000000 partial forces ------- FeSe.scf0 -------- --------- :ITE711:711. ITERATION --------- :NATO : 2 INDEPENDEND AND 4 TOTAL ATOMS IN UNITCELL SUBSTANCE: FeSe LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.12881 7.12881 10.43450 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 530.28024 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 80 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.31307E+00 :EFG001: EFG = 0.40854 *10**21 V / m**2 V20 TOT/SRF= 0.35380 -0.05186 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.20427 0.00000 0.00000 -0.20427 0.00000 0.00000 0.00000 -0.20427 0.00000 0.00000 -0.20427 0.00000 0.00000 0.00000 0.40854 0.00000 0.00000 0.40854 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 Se VCOUL-ZERO = 0.13078E+00 :EFG002: EFG = -4.12746 *10**21 V / m**2 V20 TOT/SRF= -3.57448 0.01041 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 2.06373 0.00000 0.00000 2.06373 0.00000 0.00000 0.00000 2.06373 0.00000 0.00000 2.06373 0.00000 0.00000 0.00000 -4.12746 0.00000 0.00000 -4.12746 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 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 0.5513374E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.5513374E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4432627E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4432627E-03 :DEN : DENSITY INTEGRALS = -6223.966520 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.66001 0.65263 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.42775 -0.66001 -0.76774 v5,v5c,v5x 0.17335 0.65263 -0.47928 :VZERY:v0,v0c,v0x -0.69294 0.00000 -0.69294 v5,v5c,v5x -0.69294 0.00000 -0.69294 :VZERX:v0,v0c,v0x 0.07551 0.75343 -0.67792 v5,v5c,v5x 0.07551 0.75343 -0.67792 ------- FeSe.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5675 E(BOTTOM)= -3.605 E(TOP)= -3.530 LOCAL ORBITAL :E2_0001: E( 2)= 0.2350 E(BOTTOM)= -0.010 E(TOP)= 0.480 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Se :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= 0.3000 APW+lo :E2_0002: E( 2)= -3.1250 E(BOTTOM)= -3.160 E(TOP)= -3.090 LOCAL ORBITAL :E0_0002: E( 0)= -1.0100 E(BOTTOM)= -1.550 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 551LOs: 54 RKM= 7.99 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5715334 -3.5715334 -3.5630633 -3.5630633 -3.5593329 :EIG00006: -3.5574525 -3.1217537 -3.1216942 -3.1212402 -3.1212191 :EIG00011: -3.1208381 -3.1208381 -3.1207903 -3.1207903 -3.1201304 :EIG00016: -3.1200871 -0.6606390 -0.5692161 -0.0391914 0.0779483 :EIG00021: 0.0947381 0.0947381 0.1502767 0.1593122 0.1593122 :EIG00026: 0.2836868 0.2866020 0.3282705 0.3442131 0.3442131 :EIG00031: 0.3773692 0.4276119 0.5278060 0.5278060 0.5881677 :EIG00036: 0.7358139 0.7980119 0.8920596 0.8920596 0.9150309 :EIG00041: 1.2867958 1.3449106 1.3578362 1.3700518 1.3755023 :EIG00046: 1.3789074 1.3789074 1.4300869 1.4678624 1.4678624 :EIG00051: 1.5871678 1.5871678 1.6773888 1.7094332 1.8902478 :EIG00056: 1.9661419 ******************************************************** :KPT : NUMBER OF K-POINTS: 819 ------- FeSe.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00022: 22 0.082052 0.146847 2.00000000 :BAN00023: 23 0.100361 0.157597 2.00000000 :BAN00024: 24 0.121165 0.179276 2.00000000 :BAN00025: 25 0.156303 0.239805 2.00000000 :BAN00026: 26 0.201242 0.287478 2.00000000 :BAN00027: 27 0.222225 0.300034 2.00000000 :BAN00028: 28 0.224443 0.328270 2.00000000 :BAN00029: 29 0.268065 0.358156 1.92513517 :BAN00030: 30 0.268085 0.358156 1.86113440 :BAN00031: 31 0.305563 0.453844 0.11779240 :BAN00032: 32 0.305828 0.455081 0.09593803 :BAN00033: 33 0.392215 0.527806 0.00000000 :BAN00034: 34 0.392215 0.527806 0.00000000 :BAN00035: 35 0.588168 0.851669 0.00000000 :BAN00036: 36 0.695031 0.862311 0.00000000 :BAN00037: 37 0.771319 0.970633 0.00000000 Energy to separate low and high energystates: -0.08919 :NLDA : NUMBER OF ELECTRONS = 60.000 :FLDA : F E R M I - ENERGY = 0.82876 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 60.000 :FER : F E R M I - ENERGY = 0.42242 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.045431 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3852 6.4398 6.1761 0.0345 2.1286 4.3112 0.0000 1.3616 1.2220 1.2417 2.3508 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0625 -0.6212 6.0476 -3.5345 0.0564 -0.6157 0.0065 -0.7518 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3227 0.0525 0.3922 0.1026 6.1197 0.2524 0.0281 0.1456 :VZZ001: EFG INSIDE SPHERE 1 = 0.487172 UP TO R = 2.38000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.646818 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.4031 2.187310.0434 0.0107 0.7444 1.4429 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: 1.2989 -0.5904 0.0147 -0.6847 9.9819 -3.1209 0.0002 -2.7265 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.1041 0.0797 2.1726 0.0998 0.0615 0.2126 0.0105 0.2510 :VZZ002: EFG INSIDE SPHERE 2 = -4.153947 UP TO R = 2.11000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 60.000000 :SUM : SUM OF EIGENVALUES = -103.136060549 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.0020003499 = 26.1562641378 sum_i Sigma_oo(i)*n(i)/2= 81.8056850444 *n/2= 81.8078199743 :EORB -0.70644251672 ------- FeSe.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.460654571 Ry :2S 001: 2S -59.385672538 Ry :2PP001: 2P* -51.087739401 Ry :2P 001: 2P -50.170330014 Ry :3S 001: 3S -6.057681253 Ry 2.ATOM Se 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 1418.132 0.000 0.000 -1418.132 :1S 002: 1S -918.025007964 Ry :2S 002: 2S -117.290815865 Ry :2PP002: 2P* -105.138379192 Ry :2P 002: 2P -102.069002093 Ry :3S 002: 3S -14.904206911 Ry :3PP002: 3P* -10.748911329 Ry :3P 002: 3P -10.317364091 Ry ------- FeSe.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.825887 0.000000 14883.054255 14888.880142 :RTO002: 2 54.269078 0.000000 39112.289351 39166.558429 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 6.6154605 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0444977 :NTO002: TOTAL CHARGE IN SPHERE 2 = 31.6464205 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 120.00000 119.99730 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 6.6181018 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0445450 :OTO002: TOTAL CHARGE IN SPHERE 2 = 31.6464041 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 120.00000 120.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0000424 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000152 :DIS : CHARGE DISTANCE ( 0.0000424 for atom 1 spin 1) 0.0000288 :BIG check (qbig,qrms,qtot) 0.141D-04 0.225D-04 0.288D-04 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 8.77581 DISTAN 0.0000072 :CHARG: CLM CHARGE TOTAL 3.20592 DISTAN 0.0000126 :REDuction and DMIX in Broyd: 1.0999 0.2000 :INFO : Dynamic rescale 0.392D+01 :INFO : Number of Memory Steps 8 Skipping 187 :INFO : Reduction 0.5729 Expected 0.1892 Next 0.1377 All 0.5650 :INFO : Bounds 0.274D+00 0.200D+00 0.726D+00 0.200D+00 :DIRM : MEMORY 8/8 RESCALE 3.918 RED 0.573 PRED 0.189 NEXT 0.138 :INFO : DMIXM and Projections 0.200D+00 0.138D+00 :DIRP : |BROYD|= 0.135D-03 |PRATT|= 0.324D-04 ANGLE= 30.2 DEGREES :DIRB : |BROYD|= 0.584D-03 |PRATT|= 0.153D-03 ANGLE= 37.0 DEGREES MSEC1 MIXING SCHEME WITH 0.200 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 6.6181167 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0445430 :CTO002: TOTAL CHARGE IN SPHERE 2 = 31.6463987 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 120.00000 120.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14812.658869 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 370.768 0.000 0.000 370.768 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 0.000 370.768 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 370.768000000 partial forces ------- FeSe.scf0 -------- --------- :ITE712:712. ITERATION --------- :NATO : 2 INDEPENDEND AND 4 TOTAL ATOMS IN UNITCELL SUBSTANCE: FeSe LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.12881 7.12881 10.43450 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 530.28024 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 80 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.31306E+00 :EFG001: EFG = 0.40686 *10**21 V / m**2 V20 TOT/SRF= 0.35235 -0.05187 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.20343 0.00000 0.00000 -0.20343 0.00000 0.00000 0.00000 -0.20343 0.00000 0.00000 -0.20343 0.00000 0.00000 0.00000 0.40686 0.00000 0.00000 0.40686 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 Se VCOUL-ZERO = 0.13078E+00 :EFG002: EFG = -4.12303 *10**21 V / m**2 V20 TOT/SRF= -3.57065 0.01042 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 2.06151 0.00000 0.00000 2.06151 0.00000 0.00000 0.00000 2.06151 0.00000 0.00000 2.06151 0.00000 0.00000 0.00000 -4.12303 0.00000 0.00000 -4.12303 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 1789.030 0.000 0.000 1789.030 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.5513238E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.5513238E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4433108E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4433108E-03 :DEN : DENSITY INTEGRALS = -6223.966234 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.66002 0.65263 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.42776 -0.66002 -0.76774 v5,v5c,v5x 0.17335 0.65263 -0.47928 :VZERY:v0,v0c,v0x -0.69294 0.00000 -0.69294 v5,v5c,v5x -0.69294 0.00000 -0.69294 :VZERX:v0,v0c,v0x 0.07551 0.75343 -0.67792 v5,v5c,v5x 0.07551 0.75343 -0.67792 ------- FeSe.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5675 E(BOTTOM)= -3.605 E(TOP)= -3.530 LOCAL ORBITAL :E2_0001: E( 2)= 0.2350 E(BOTTOM)= -0.010 E(TOP)= 0.480 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Se :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= 0.3000 APW+lo :E2_0002: E( 2)= -3.1250 E(BOTTOM)= -3.160 E(TOP)= -3.090 LOCAL ORBITAL :E0_0002: E( 0)= -1.0100 E(BOTTOM)= -1.550 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 551LOs: 54 RKM= 7.99 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5715447 -3.5715447 -3.5630746 -3.5630746 -3.5593372 :EIG00006: -3.5574568 -3.1217521 -3.1216926 -3.1212386 -3.1212175 :EIG00011: -3.1208376 -3.1208376 -3.1207898 -3.1207898 -3.1201302 :EIG00016: -3.1200869 -0.6606400 -0.5692168 -0.0391939 0.0779417 :EIG00021: 0.0947345 0.0947345 0.1502657 0.1593102 0.1593102 :EIG00026: 0.2836821 0.2865980 0.3282595 0.3442081 0.3442081 :EIG00031: 0.3773565 0.4276105 0.5278037 0.5278037 0.5881665 :EIG00036: 0.7358098 0.7980103 0.8920570 0.8920570 0.9150311 :EIG00041: 1.2867945 1.3449100 1.3578360 1.3700512 1.3755015 :EIG00046: 1.3789043 1.3789043 1.4300869 1.4678627 1.4678627 :EIG00051: 1.5871675 1.5871675 1.6773885 1.7094322 1.8902471 :EIG00056: 1.9661385 ******************************************************** :KPT : NUMBER OF K-POINTS: 819 ------- FeSe.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00022: 22 0.082049 0.146844 2.00000000 :BAN00023: 23 0.100355 0.157586 2.00000000 :BAN00024: 24 0.121160 0.179273 2.00000000 :BAN00025: 25 0.156301 0.239796 2.00000000 :BAN00026: 26 0.201236 0.287474 2.00000000 :BAN00027: 27 0.222218 0.300030 2.00000000 :BAN00028: 28 0.224438 0.328260 2.00000000 :BAN00029: 29 0.268057 0.358151 1.92512860 :BAN00030: 30 0.268078 0.358151 1.86114427 :BAN00031: 31 0.305556 0.453840 0.11778967 :BAN00032: 32 0.305821 0.455077 0.09593746 :BAN00033: 33 0.392207 0.527804 0.00000000 :BAN00034: 34 0.392207 0.527804 0.00000000 :BAN00035: 35 0.588167 0.851667 0.00000000 :BAN00036: 36 0.695029 0.862310 0.00000000 :BAN00037: 37 0.771316 0.970630 0.00000000 Energy to separate low and high energystates: -0.08919 :NLDA : NUMBER OF ELECTRONS = 60.000 :FLDA : F E R M I - ENERGY = 0.82876 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 60.000 :FER : F E R M I - ENERGY = 0.42242 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.045472 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3852 6.4398 6.1762 0.0345 2.1286 4.3112 0.0000 1.3616 1.2220 1.2418 2.3508 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0625 -0.6212 6.0476 -3.5346 0.0564 -0.6157 0.0065 -0.7518 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3227 0.0525 0.3922 0.1026 6.1197 0.2524 0.0281 0.1456 :VZZ001: EFG INSIDE SPHERE 1 = 0.489102 UP TO R = 2.38000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.646798 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.4031 2.187310.0434 0.0107 0.7444 1.4429 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: 1.2989 -0.5904 0.0147 -0.6847 9.9819 -3.1209 0.0002 -2.7265 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.1041 0.0797 2.1725 0.0998 0.0615 0.2126 0.0105 0.2510 :VZZ002: EFG INSIDE SPHERE 2 = -4.153911 UP TO R = 2.11000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 60.000000 :SUM : SUM OF EIGENVALUES = -103.136273702 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.0020003499 = 26.1562641378 sum_i Sigma_oo(i)*n(i)/2= 81.8056850444 *n/2= 81.8078199743 :EORB -0.70644251672 ------- FeSe.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.460659568 Ry :2S 001: 2S -59.385680747 Ry :2PP001: 2P* -51.087747221 Ry :2P 001: 2P -50.170337868 Ry :3S 001: 3S -6.057690420 Ry 2.ATOM Se 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 1418.212 0.000 0.000 -1418.212 :1S 002: 1S -918.025002821 Ry :2S 002: 2S -117.290811780 Ry :2PP002: 2P* -105.138374879 Ry :2P 002: 2P -102.068997812 Ry :3S 002: 3S -14.904206035 Ry :3PP002: 3P* -10.748910452 Ry :3P 002: 3P -10.317363270 Ry ------- FeSe.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.825921 0.000000 14883.054201 14888.880122 :RTO002: 2 54.269109 0.000000 39112.289270 39166.558379 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 6.6154172 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0445391 :NTO002: TOTAL CHARGE IN SPHERE 2 = 31.6464007 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 120.00000 119.99730 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 6.6181167 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0445430 :OTO002: TOTAL CHARGE IN SPHERE 2 = 31.6463987 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 120.00000 120.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0000069 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000025 :DIS : CHARGE DISTANCE ( 0.0000069 for atom 1 spin 1) 0.0000047 :BIG check (qbig,qrms,qtot) 0.231D-05 0.370D-05 0.474D-05 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 8.77584 DISTAN 0.0000022 :CHARG: CLM CHARGE TOTAL 3.20592 DISTAN 0.0000012 :REDuction and DMIX in Broyd: 1.1000 0.2000 :INFO : Dynamic rescale 0.354D+01 :INFO : Number of Memory Steps 8 Skipping 188 :INFO : Reduction 0.2279 Expected 0.1377 Next 0.9177 All 0.1139 :INFO : Bounds 0.400D+00 0.200D+00 0.109D+00 0.109D+00 :DIRM : MEMORY 8/8 RESCALE 3.544 RED 0.228 PRED 0.138 NEXT 0.918 :INFO : DMIXM and Projections 0.109D+00 0.918D+00 :DIRP : |BROYD|= 0.894D-05 |PRATT|= 0.490D-05 ANGLE= 30.3 DEGREES :DIRB : |BROYD|= 0.186D-04 |PRATT|= 0.944D-05 ANGLE= 56.4 DEGREES MSEC1 MIXING SCHEME WITH 0.109 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 6.6181175 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0445422 :CTO002: TOTAL CHARGE IN SPHERE 2 = 31.6463991 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 120.00000 120.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14812.658878 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 370.818 0.000 0.000 370.818 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 370.818 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 370.818000000 partial forces ------- FeSe.scf0 -------- --------- :ITE713:713. ITERATION --------- :NATO : 2 INDEPENDEND AND 4 TOTAL ATOMS IN UNITCELL SUBSTANCE: FeSe LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.12881 7.12881 10.43450 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 530.28024 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 80 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.31306E+00 :EFG001: EFG = 0.40679 *10**21 V / m**2 V20 TOT/SRF= 0.35229 -0.05187 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.20339 0.00000 0.00000 -0.20339 0.00000 0.00000 0.00000 -0.20339 0.00000 0.00000 -0.20339 0.00000 0.00000 0.00000 0.40679 0.00000 0.00000 0.40679 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 Se VCOUL-ZERO = 0.13078E+00 :EFG002: EFG = -4.12283 *10**21 V / m**2 V20 TOT/SRF= -3.57047 0.01042 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 2.06141 0.00000 0.00000 2.06141 0.00000 0.00000 0.00000 2.06141 0.00000 0.00000 2.06141 0.00000 0.00000 0.00000 -4.12283 0.00000 0.00000 -4.12283 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 1789.019 0.000 0.000 1789.019 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.5513266E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.5513266E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4433122E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4433122E-03 :DEN : DENSITY INTEGRALS = -6223.966250 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.66002 0.65263 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.42776 -0.66002 -0.76774 v5,v5c,v5x 0.17335 0.65263 -0.47928 :VZERY:v0,v0c,v0x -0.69294 0.00000 -0.69294 v5,v5c,v5x -0.69294 0.00000 -0.69294 :VZERX:v0,v0c,v0x 0.07551 0.75343 -0.67792 v5,v5c,v5x 0.07551 0.75343 -0.67792 ------- FeSe.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5675 E(BOTTOM)= -3.605 E(TOP)= -3.530 LOCAL ORBITAL :E2_0001: E( 2)= 0.2350 E(BOTTOM)= -0.010 E(TOP)= 0.480 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Se :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= 0.3000 APW+lo :E2_0002: E( 2)= -3.1250 E(BOTTOM)= -3.160 E(TOP)= -3.090 LOCAL ORBITAL :E0_0002: E( 0)= -1.0100 E(BOTTOM)= -1.550 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 551LOs: 54 RKM= 7.99 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5715451 -3.5715451 -3.5630749 -3.5630749 -3.5593372 :EIG00006: -3.5574568 -3.1217516 -3.1216921 -3.1212381 -3.1212171 :EIG00011: -3.1208372 -3.1208372 -3.1207893 -3.1207893 -3.1201298 :EIG00016: -3.1200865 -0.6606397 -0.5692164 -0.0391937 0.0779417 :EIG00021: 0.0947346 0.0947346 0.1502654 0.1593105 0.1593105 :EIG00026: 0.2836821 0.2865980 0.3282592 0.3442080 0.3442080 :EIG00031: 0.3773561 0.4276107 0.5278039 0.5278039 0.5881668 :EIG00036: 0.7358099 0.7980104 0.8920571 0.8920571 0.9150314 :EIG00041: 1.2867946 1.3449101 1.3578362 1.3700514 1.3755016 :EIG00046: 1.3789044 1.3789044 1.4300872 1.4678629 1.4678629 :EIG00051: 1.5871677 1.5871677 1.6773887 1.7094324 1.8902474 :EIG00056: 1.9661385 ******************************************************** :KPT : NUMBER OF K-POINTS: 819 ------- FeSe.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00022: 22 0.082049 0.146844 2.00000000 :BAN00023: 23 0.100355 0.157586 2.00000000 :BAN00024: 24 0.121160 0.179274 2.00000000 :BAN00025: 25 0.156302 0.239796 2.00000000 :BAN00026: 26 0.201235 0.287473 2.00000000 :BAN00027: 27 0.222217 0.300030 2.00000000 :BAN00028: 28 0.224438 0.328259 2.00000000 :BAN00029: 29 0.268057 0.358151 1.92512826 :BAN00030: 30 0.268078 0.358151 1.86114468 :BAN00031: 31 0.305556 0.453840 0.11778961 :BAN00032: 32 0.305821 0.455077 0.09593746 :BAN00033: 33 0.392206 0.527804 0.00000000 :BAN00034: 34 0.392206 0.527804 0.00000000 :BAN00035: 35 0.588167 0.851668 0.00000000 :BAN00036: 36 0.695029 0.862310 0.00000000 :BAN00037: 37 0.771316 0.970630 0.00000000 Energy to separate low and high energystates: -0.08919 :NLDA : NUMBER OF ELECTRONS = 60.000 :FLDA : F E R M I - ENERGY = 0.82876 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 60.000 :FER : F E R M I - ENERGY = 0.42227 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.045459 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3853 6.4398 6.1761 0.0345 2.1286 4.3112 0.0000 1.3612 1.2272 1.2395 2.3482 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0625 -0.6212 6.0476 -3.5346 0.0564 -0.6157 0.0065 -0.7518 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3228 0.0525 0.3922 0.1027 6.1197 0.2523 0.0281 0.1456 :VZZ001: EFG INSIDE SPHERE 1 = 0.616707 UP TO R = 2.38000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.646651 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.4031 2.187110.0434 0.0107 0.7442 1.4429 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: 1.2989 -0.5904 0.0147 -0.6847 9.9819 -3.1209 0.0002 -2.7265 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.1041 0.0793 2.1724 0.0998 0.0615 0.2123 0.0105 0.2510 :VZZ002: EFG INSIDE SPHERE 2 = -4.137575 UP TO R = 2.11000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 60.000000 :SUM : SUM OF EIGENVALUES = -103.137449802 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.0129848542 = 26.1578117445 sum_i Sigma_oo(i)*n(i)/2= 81.8152758965 *n/2= 81.8116298981 :EORB -0.705387872746 ------- FeSe.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.460659820 Ry :2S 001: 2S -59.385681088 Ry :2PP001: 2P* -51.087747551 Ry :2P 001: 2P -50.170338198 Ry :3S 001: 3S -6.057690679 Ry 2.ATOM Se 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 1418.205 0.000 0.000 -1418.205 :1S 002: 1S -918.025002382 Ry :2S 002: 2S -117.290811405 Ry :2PP002: 2P* -105.138374500 Ry :2P 002: 2P -102.068997433 Ry :3S 002: 3S -14.904205576 Ry :3PP002: 3P* -10.748909993 Ry :3P 002: 3P -10.317362810 Ry ------- FeSe.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.826614 0.000000 14883.054213 14888.880827 :RTO002: 2 54.268046 0.000000 39112.289267 39166.557313 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 6.6157377 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0445260 :NTO002: TOTAL CHARGE IN SPHERE 2 = 31.6462535 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 120.00000 119.99730 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 6.6181175 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0445422 :OTO002: TOTAL CHARGE IN SPHERE 2 = 31.6463991 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 120.00000 120.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0004533 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0001325 :DIS : CHARGE DISTANCE ( 0.0004533 for atom 1 spin 1) 0.0002929 :BIG check (qbig,qrms,qtot) 0.151D-03 0.236D-03 0.293D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 8.77585 DISTAN 0.0001186 :CHARG: CLM CHARGE TOTAL 3.20592 DISTAN 0.0002705 :REDuction and DMIX in Broyd: 1.0994 0.2000 :INFO : Dynamic rescale 0.354D+01 :INFO : Number of Memory Steps 8 Skipping 189 :INFO : Reduction 157.7320 Expected 0.9177 Next 0.0089 All 187.2157 :INFO : Bounds 0.545D-01 0.200D+00 0.112D+02 0.545D-01 :DIRM : MEMORY 8/8 RESCALE 3.537 RED 157.732 PRED 0.918 NEXT 0.009 :INFO : DMIXM and Projections 0.545D-01 0.892D-02 :DIRP : |BROYD|= 0.599D-04 |PRATT|= 0.132D-03 ANGLE= 105.4 DEGREES :DIRB : |BROYD|= 0.999D-04 |PRATT|= 0.883D-03 ANGLE= 74.3 DEGREES MSEC1 MIXING SCHEME WITH 0.054 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 6.6181186 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0445403 :CTO002: TOTAL CHARGE IN SPHERE 2 = 31.6464004 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 120.00000 120.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14812.659007 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 370.814 0.000 0.000 370.814 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 0.000 370.814 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 370.814000000 partial forces ------- FeSe.scf0 -------- --------- :ITE714:714. ITERATION --------- :NATO : 2 INDEPENDEND AND 4 TOTAL ATOMS IN UNITCELL SUBSTANCE: FeSe LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.12881 7.12881 10.43450 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 530.28024 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 80 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.31306E+00 :EFG001: EFG = 0.40668 *10**21 V / m**2 V20 TOT/SRF= 0.35219 -0.05187 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.20334 0.00000 0.00000 -0.20334 0.00000 0.00000 0.00000 -0.20334 0.00000 0.00000 -0.20334 0.00000 0.00000 0.00000 0.40668 0.00000 0.00000 0.40668 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 Se VCOUL-ZERO = 0.13078E+00 :EFG002: EFG = -4.12528 *10**21 V / m**2 V20 TOT/SRF= -3.57260 0.01042 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 2.06264 0.00000 0.00000 2.06264 0.00000 0.00000 0.00000 2.06264 0.00000 0.00000 2.06264 0.00000 0.00000 0.00000 -4.12528 0.00000 0.00000 -4.12528 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 1788.986 0.000 0.000 1788.986 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.5513187E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.5513187E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4433049E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4433049E-03 :DEN : DENSITY INTEGRALS = -6223.966045 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.66002 0.65263 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.42776 -0.66002 -0.76774 v5,v5c,v5x 0.17335 0.65263 -0.47928 :VZERY:v0,v0c,v0x -0.69294 0.00000 -0.69294 v5,v5c,v5x -0.69294 0.00000 -0.69294 :VZERX:v0,v0c,v0x 0.07551 0.75343 -0.67792 v5,v5c,v5x 0.07551 0.75343 -0.67792 ------- FeSe.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5675 E(BOTTOM)= -3.605 E(TOP)= -3.530 LOCAL ORBITAL :E2_0001: E( 2)= 0.2350 E(BOTTOM)= -0.010 E(TOP)= 0.480 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Se :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= 0.3000 APW+lo :E2_0002: E( 2)= -3.1250 E(BOTTOM)= -3.160 E(TOP)= -3.090 LOCAL ORBITAL :E0_0002: E( 0)= -1.0100 E(BOTTOM)= -1.550 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 551LOs: 54 RKM= 7.99 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5715458 -3.5715458 -3.5630756 -3.5630756 -3.5593382 :EIG00006: -3.5574578 -3.1217539 -3.1216943 -3.1212404 -3.1212193 :EIG00011: -3.1208390 -3.1208390 -3.1207912 -3.1207912 -3.1201316 :EIG00016: -3.1200883 -0.6606400 -0.5692168 -0.0391941 0.0779413 :EIG00021: 0.0947341 0.0947341 0.1502648 0.1593100 0.1593100 :EIG00026: 0.2836815 0.2865975 0.3282587 0.3442073 0.3442073 :EIG00031: 0.3773555 0.4276104 0.5278032 0.5278032 0.5881665 :EIG00036: 0.7358095 0.7980103 0.8920567 0.8920567 0.9150312 :EIG00041: 1.2867946 1.3449103 1.3578359 1.3700510 1.3755015 :EIG00046: 1.3789044 1.3789044 1.4300868 1.4678627 1.4678627 :EIG00051: 1.5871674 1.5871674 1.6773883 1.7094321 1.8902469 :EIG00056: 1.9661380 ******************************************************** :KPT : NUMBER OF K-POINTS: 819 ------- FeSe.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00022: 22 0.082048 0.146844 2.00000000 :BAN00023: 23 0.100355 0.157585 2.00000000 :BAN00024: 24 0.121160 0.179273 2.00000000 :BAN00025: 25 0.156301 0.239795 2.00000000 :BAN00026: 26 0.201235 0.287473 2.00000000 :BAN00027: 27 0.222217 0.300030 2.00000000 :BAN00028: 28 0.224438 0.328259 2.00000000 :BAN00029: 29 0.268056 0.358150 1.92512833 :BAN00030: 30 0.268077 0.358150 1.86114515 :BAN00031: 31 0.305555 0.453839 0.11778938 :BAN00032: 32 0.305820 0.455077 0.09593715 :BAN00033: 33 0.392206 0.527803 0.00000000 :BAN00034: 34 0.392206 0.527803 0.00000000 :BAN00035: 35 0.588167 0.851667 0.00000000 :BAN00036: 36 0.695029 0.862309 0.00000000 :BAN00037: 37 0.771316 0.970630 0.00000000 Energy to separate low and high energystates: -0.08919 :NLDA : NUMBER OF ELECTRONS = 60.000 :FLDA : F E R M I - ENERGY = 0.82876 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 60.000 :FER : F E R M I - ENERGY = 0.42227 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.045461 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3853 6.4398 6.1761 0.0345 2.1286 4.3112 0.0000 1.3612 1.2272 1.2395 2.3482 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0625 -0.6212 6.0476 -3.5346 0.0564 -0.6157 0.0065 -0.7518 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3228 0.0525 0.3922 0.1027 6.1197 0.2523 0.0281 0.1456 :VZZ001: EFG INSIDE SPHERE 1 = 0.616591 UP TO R = 2.38000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.646651 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.4031 2.187110.0434 0.0107 0.7442 1.4429 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: 1.2989 -0.5904 0.0147 -0.6847 9.9819 -3.1209 0.0002 -2.7265 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.1041 0.0793 2.1724 0.0998 0.0615 0.2123 0.0105 0.2510 :VZZ002: EFG INSIDE SPHERE 2 = -4.137485 UP TO R = 2.11000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 60.000000 :SUM : SUM OF EIGENVALUES = -103.137512891 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.0129848542 = 26.1578117445 sum_i Sigma_oo(i)*n(i)/2= 81.8152758965 *n/2= 81.8116298981 :EORB -0.705387872746 ------- FeSe.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.460661664 Ry :2S 001: 2S -59.385682317 Ry :2PP001: 2P* -51.087748855 Ry :2P 001: 2P -50.170339496 Ry :3S 001: 3S -6.057691486 Ry 2.ATOM Se 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 1418.178 0.000 0.000 -1418.178 :1S 002: 1S -918.025006446 Ry :2S 002: 2S -117.290815262 Ry :2PP002: 2P* -105.138378428 Ry :2P 002: 2P -102.069001351 Ry :3S 002: 3S -14.904207666 Ry :3PP002: 3P* -10.748912067 Ry :3P 002: 3P -10.317364844 Ry ------- FeSe.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.826613 0.000000 14883.054267 14888.880880 :RTO002: 2 54.268056 0.000000 39112.289339 39166.557395 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 6.6157346 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0445277 :NTO002: TOTAL CHARGE IN SPHERE 2 = 31.6462534 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 120.00000 119.99730 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 6.6181186 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0445403 :OTO002: TOTAL CHARGE IN SPHERE 2 = 31.6464004 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 120.00000 120.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0004525 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0001349 :DIS : CHARGE DISTANCE ( 0.0004525 for atom 1 spin 1) 0.0002937 :BIG check (qbig,qrms,qtot) 0.151D-03 0.236D-03 0.294D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 8.77580 DISTAN 0.0001193 :CHARG: CLM CHARGE TOTAL 3.20592 DISTAN 0.0002698 :REDuction and DMIX in Broyd: 1.0994 0.2000 :INFO : Dynamic rescale 0.353D+01 :INFO : Number of Memory Steps 8 Skipping 190 :INFO : Reduction 1.0020 Expected 0.0089 Next 0.0060 All 0.9978 :INFO : Bounds 0.546D-01 0.200D+00 0.167D+02 0.546D-01 :DIRM : MEMORY 8/8 RESCALE 3.534 RED 1.002 PRED 0.009 NEXT 0.006 :INFO : DMIXM and Projections 0.546D-01 0.597D-02 :DIRP : |BROYD|= 0.372D-04 |PRATT|= 0.133D-03 ANGLE= 81.4 DEGREES :DIRB : |BROYD|= 0.984D-04 |PRATT|= 0.883D-03 ANGLE= 98.7 DEGREES MSEC1 MIXING SCHEME WITH 0.055 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 6.6181174 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0445436 :CTO002: TOTAL CHARGE IN SPHERE 2 = 31.6463977 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 120.00000 120.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14812.659008 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 370.808 0.000 0.000 370.808 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 0.000 370.808 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 370.808000000 partial forces ------- FeSe.scf0 -------- --------- :ITE715:715. ITERATION --------- :NATO : 2 INDEPENDEND AND 4 TOTAL ATOMS IN UNITCELL SUBSTANCE: FeSe LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.12881 7.12881 10.43450 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 530.28024 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 80 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.31306E+00 :EFG001: EFG = 0.40680 *10**21 V / m**2 V20 TOT/SRF= 0.35230 -0.05188 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.20340 0.00000 0.00000 -0.20340 0.00000 0.00000 0.00000 -0.20340 0.00000 0.00000 -0.20340 0.00000 0.00000 0.00000 0.40680 0.00000 0.00000 0.40680 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 Se VCOUL-ZERO = 0.13078E+00 :EFG002: EFG = -4.12479 *10**21 V / m**2 V20 TOT/SRF= -3.57217 0.01042 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 2.06239 0.00000 0.00000 2.06239 0.00000 0.00000 0.00000 2.06239 0.00000 0.00000 2.06239 0.00000 0.00000 0.00000 -4.12479 0.00000 0.00000 -4.12479 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 1788.985 0.000 0.000 1788.985 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.5513374E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.5513374E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4433127E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4433127E-03 :DEN : DENSITY INTEGRALS = -6223.966234 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.66002 0.65263 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.42776 -0.66002 -0.76774 v5,v5c,v5x 0.17335 0.65263 -0.47928 :VZERY:v0,v0c,v0x -0.69294 0.00000 -0.69294 v5,v5c,v5x -0.69294 0.00000 -0.69294 :VZERX:v0,v0c,v0x 0.07551 0.75343 -0.67792 v5,v5c,v5x 0.07551 0.75343 -0.67792 ------- FeSe.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5675 E(BOTTOM)= -3.605 E(TOP)= -3.530 LOCAL ORBITAL :E2_0001: E( 2)= 0.2350 E(BOTTOM)= -0.010 E(TOP)= 0.480 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Se :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= 0.3000 APW+lo :E2_0002: E( 2)= -3.1250 E(BOTTOM)= -3.160 E(TOP)= -3.090 LOCAL ORBITAL :E0_0002: E( 0)= -1.0100 E(BOTTOM)= -1.550 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 551LOs: 54 RKM= 7.99 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5715454 -3.5715454 -3.5630753 -3.5630753 -3.5593370 :EIG00006: -3.5574566 -3.1217523 -3.1216928 -3.1212389 -3.1212178 :EIG00011: -3.1208377 -3.1208377 -3.1207899 -3.1207899 -3.1201303 :EIG00016: -3.1200870 -0.6606403 -0.5692171 -0.0391946 0.0779408 :EIG00021: 0.0947345 0.0947345 0.1502646 0.1593101 0.1593101 :EIG00026: 0.2836825 0.2865982 0.3282586 0.3442080 0.3442080 :EIG00031: 0.3773555 0.4276102 0.5278037 0.5278037 0.5881663 :EIG00036: 0.7358094 0.7980105 0.8920563 0.8920563 0.9150319 :EIG00041: 1.2867944 1.3449103 1.3578357 1.3700514 1.3755013 :EIG00046: 1.3789040 1.3789040 1.4300871 1.4678628 1.4678628 :EIG00051: 1.5871674 1.5871674 1.6773882 1.7094323 1.8902465 :EIG00056: 1.9661380 ******************************************************** :KPT : NUMBER OF K-POINTS: 819 ------- FeSe.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00022: 22 0.082049 0.146844 2.00000000 :BAN00023: 23 0.100355 0.157585 2.00000000 :BAN00024: 24 0.121160 0.179273 2.00000000 :BAN00025: 25 0.156301 0.239795 2.00000000 :BAN00026: 26 0.201235 0.287474 2.00000000 :BAN00027: 27 0.222217 0.300031 2.00000000 :BAN00028: 28 0.224438 0.328259 2.00000000 :BAN00029: 29 0.268056 0.358151 1.92512796 :BAN00030: 30 0.268078 0.358151 1.86114489 :BAN00031: 31 0.305556 0.453840 0.11778940 :BAN00032: 32 0.305821 0.455077 0.09593776 :BAN00033: 33 0.392206 0.527804 0.00000000 :BAN00034: 34 0.392206 0.527804 0.00000000 :BAN00035: 35 0.588166 0.851667 0.00000000 :BAN00036: 36 0.695029 0.862310 0.00000000 :BAN00037: 37 0.771316 0.970630 0.00000000 Energy to separate low and high energystates: -0.08919 :NLDA : NUMBER OF ELECTRONS = 60.000 :FLDA : F E R M I - ENERGY = 0.82876 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 60.000 :FER : F E R M I - ENERGY = 0.42227 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.045458 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3853 6.4398 6.1761 0.0345 2.1286 4.3112 0.0000 1.3612 1.2272 1.2395 2.3482 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0625 -0.6212 6.0476 -3.5346 0.0564 -0.6157 0.0065 -0.7518 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3228 0.0525 0.3922 0.1027 6.1196 0.2523 0.0281 0.1456 :VZZ001: EFG INSIDE SPHERE 1 = 0.616857 UP TO R = 2.38000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.646652 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.4031 2.187110.0434 0.0107 0.7442 1.4429 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: 1.2989 -0.5904 0.0147 -0.6847 9.9819 -3.1209 0.0002 -2.7265 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.1041 0.0793 2.1724 0.0998 0.0615 0.2123 0.0105 0.2510 :VZZ002: EFG INSIDE SPHERE 2 = -4.137589 UP TO R = 2.11000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 60.000000 :SUM : SUM OF EIGENVALUES = -103.137474681 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.0129848542 = 26.1578117445 sum_i Sigma_oo(i)*n(i)/2= 81.8152758965 *n/2= 81.8116298981 :EORB -0.705387872746 ------- FeSe.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.460660350 Ry :2S 001: 2S -59.385681333 Ry :2PP001: 2P* -51.087747820 Ry :2P 001: 2P -50.170338465 Ry :3S 001: 3S -6.057690832 Ry 2.ATOM Se 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 1418.179 0.000 0.000 -1418.179 :1S 002: 1S -918.025000377 Ry :2S 002: 2S -117.290810452 Ry :2PP002: 2P* -105.138373366 Ry :2P 002: 2P -102.068996324 Ry :3S 002: 3S -14.904206193 Ry :3PP002: 3P* -10.748910599 Ry :3P 002: 3P -10.317363436 Ry ------- FeSe.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.826614 0.000000 14883.054252 14888.880867 :RTO002: 2 54.268066 0.000000 39112.289250 39166.557316 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 6.6157368 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0445251 :NTO002: TOTAL CHARGE IN SPHERE 2 = 31.6462548 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 120.00000 119.99730 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 6.6181174 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0445436 :OTO002: TOTAL CHARGE IN SPHERE 2 = 31.6463977 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 120.00000 120.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0004542 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0001298 :DIS : CHARGE DISTANCE ( 0.0004542 for atom 1 spin 1) 0.0002920 :BIG check (qbig,qrms,qtot) 0.151D-03 0.236D-03 0.292D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 8.77582 DISTAN 0.0001191 :CHARG: CLM CHARGE TOTAL 3.20592 DISTAN 0.0002704 :REDuction and DMIX in Broyd: 1.0994 0.2000 :INFO : Dynamic rescale 0.358D+01 :INFO : Number of Memory Steps 8 Skipping 191 :INFO : Reduction 1.0003 Expected 0.0060 Next 0.0061 All 1.0021 :INFO : Bounds 0.545D-01 0.200D+00 0.164D+02 0.545D-01 :DIRM : MEMORY 8/8 RESCALE 3.575 RED 1.000 PRED 0.006 NEXT 0.006 :INFO : DMIXM and Projections 0.545D-01 0.608D-02 :DIRP : |BROYD|= 0.266D-04 |PRATT|= 0.134D-03 ANGLE= 67.9 DEGREES :DIRB : |BROYD|= 0.619D-04 |PRATT|= 0.884D-03 ANGLE= 68.1 DEGREES MSEC1 MIXING SCHEME WITH 0.054 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 6.6181159 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0445414 :CTO002: TOTAL CHARGE IN SPHERE 2 = 31.6464007 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 120.00000 120.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14812.659008 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 370.806 0.000 0.000 370.806 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 0.000 370.806 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 370.806000000 partial forces ------- FeSe.scf0 -------- --------- :ITE716:716. ITERATION --------- :NATO : 2 INDEPENDEND AND 4 TOTAL ATOMS IN UNITCELL SUBSTANCE: FeSe LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.12881 7.12881 10.43450 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 530.28024 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 80 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.31306E+00 :EFG001: EFG = 0.40675 *10**21 V / m**2 V20 TOT/SRF= 0.35225 -0.05187 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.20337 0.00000 0.00000 -0.20337 0.00000 0.00000 0.00000 -0.20337 0.00000 0.00000 -0.20337 0.00000 0.00000 0.00000 0.40675 0.00000 0.00000 0.40675 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 Se VCOUL-ZERO = 0.13078E+00 :EFG002: EFG = -4.12351 *10**21 V / m**2 V20 TOT/SRF= -3.57106 0.01042 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 2.06175 0.00000 0.00000 2.06175 0.00000 0.00000 0.00000 2.06175 0.00000 0.00000 2.06175 0.00000 0.00000 0.00000 -4.12351 0.00000 0.00000 -4.12351 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 1788.980 0.000 0.000 1788.980 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.5513200E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.5513200E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4433107E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4433107E-03 :DEN : DENSITY INTEGRALS = -6223.966318 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.66002 0.65263 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.42776 -0.66002 -0.76774 v5,v5c,v5x 0.17335 0.65263 -0.47928 :VZERY:v0,v0c,v0x -0.69294 0.00000 -0.69294 v5,v5c,v5x -0.69294 0.00000 -0.69294 :VZERX:v0,v0c,v0x 0.07551 0.75343 -0.67792 v5,v5c,v5x 0.07551 0.75343 -0.67792 ------- FeSe.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5675 E(BOTTOM)= -3.605 E(TOP)= -3.530 LOCAL ORBITAL :E2_0001: E( 2)= 0.2350 E(BOTTOM)= -0.010 E(TOP)= 0.480 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Se :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= 0.3000 APW+lo :E2_0002: E( 2)= -3.1250 E(BOTTOM)= -3.160 E(TOP)= -3.090 LOCAL ORBITAL :E0_0002: E( 0)= -1.0100 E(BOTTOM)= -1.550 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 551LOs: 54 RKM= 7.99 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5715452 -3.5715452 -3.5630751 -3.5630751 -3.5593378 :EIG00006: -3.5574573 -3.1217506 -3.1216911 -3.1212372 -3.1212161 :EIG00011: -3.1208361 -3.1208361 -3.1207883 -3.1207883 -3.1201287 :EIG00016: -3.1200854 -0.6606395 -0.5692162 -0.0391938 0.0779417 :EIG00021: 0.0947345 0.0947345 0.1502653 0.1593104 0.1593104 :EIG00026: 0.2836817 0.2865976 0.3282592 0.3442078 0.3442078 :EIG00031: 0.3773560 0.4276105 0.5278037 0.5278037 0.5881668 :EIG00036: 0.7358099 0.7980102 0.8920569 0.8920569 0.9150311 :EIG00041: 1.2867945 1.3449099 1.3578362 1.3700512 1.3755014 :EIG00046: 1.3789044 1.3789044 1.4300871 1.4678627 1.4678627 :EIG00051: 1.5871675 1.5871675 1.6773884 1.7094323 1.8902473 :EIG00056: 1.9661382 ******************************************************** :KPT : NUMBER OF K-POINTS: 819 ------- FeSe.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00022: 22 0.082049 0.146844 2.00000000 :BAN00023: 23 0.100355 0.157586 2.00000000 :BAN00024: 24 0.121160 0.179274 2.00000000 :BAN00025: 25 0.156302 0.239795 2.00000000 :BAN00026: 26 0.201235 0.287473 2.00000000 :BAN00027: 27 0.222217 0.300030 2.00000000 :BAN00028: 28 0.224438 0.328259 2.00000000 :BAN00029: 29 0.268057 0.358151 1.92512843 :BAN00030: 30 0.268078 0.358151 1.86114493 :BAN00031: 31 0.305556 0.453840 0.11778948 :BAN00032: 32 0.305821 0.455077 0.09593716 :BAN00033: 33 0.392206 0.527804 0.00000000 :BAN00034: 34 0.392206 0.527804 0.00000000 :BAN00035: 35 0.588167 0.851668 0.00000000 :BAN00036: 36 0.695029 0.862310 0.00000000 :BAN00037: 37 0.771316 0.970630 0.00000000 Energy to separate low and high energystates: -0.08919 :NLDA : NUMBER OF ELECTRONS = 60.000 :FLDA : F E R M I - ENERGY = 0.82876 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 60.000 :FER : F E R M I - ENERGY = 0.42227 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.045459 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3853 6.4398 6.1761 0.0345 2.1286 4.3112 0.0000 1.3612 1.2272 1.2395 2.3482 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0625 -0.6212 6.0476 -3.5346 0.0564 -0.6157 0.0065 -0.7518 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3228 0.0525 0.3922 0.1027 6.1197 0.2523 0.0281 0.1456 :VZZ001: EFG INSIDE SPHERE 1 = 0.616579 UP TO R = 2.38000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.646650 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.4031 2.187110.0434 0.0107 0.7442 1.4429 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: 1.2989 -0.5904 0.0147 -0.6847 9.9819 -3.1209 0.0002 -2.7265 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.1041 0.0793 2.1724 0.0998 0.0615 0.2123 0.0105 0.2510 :VZZ002: EFG INSIDE SPHERE 2 = -4.137555 UP TO R = 2.11000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 59.999998 :SUM : SUM OF EIGENVALUES = -103.137435224 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.0129848542 = 26.1578117445 sum_i Sigma_oo(i)*n(i)/2= 81.8152758965 *n/2= 81.8116298981 :EORB -0.705387872746 ------- FeSe.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.460659596 Ry :2S 001: 2S -59.385681033 Ry :2PP001: 2P* -51.087747471 Ry :2P 001: 2P -50.170338121 Ry :3S 001: 3S -6.057690957 Ry 2.ATOM Se 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 1418.180 0.000 0.000 -1418.180 :1S 002: 1S -918.025000559 Ry :2S 002: 2S -117.290809710 Ry :2PP002: 2P* -105.138372771 Ry :2P 002: 2P -102.068995709 Ry :3S 002: 3S -14.904204516 Ry :3PP002: 3P* -10.748908938 Ry :3P 002: 3P -10.317361769 Ry ------- FeSe.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.826615 0.000000 14883.054211 14888.880826 :RTO002: 2 54.268028 0.000000 39112.289260 39166.557288 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 6.6157383 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0445262 :NTO002: TOTAL CHARGE IN SPHERE 2 = 31.6462520 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 120.00000 119.99729 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 6.6181159 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0445414 :OTO002: TOTAL CHARGE IN SPHERE 2 = 31.6464007 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 120.00000 120.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0004528 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0001345 :DIS : CHARGE DISTANCE ( 0.0004528 for atom 1 spin 1) 0.0002937 :BIG check (qbig,qrms,qtot) 0.151D-03 0.236D-03 0.294D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 8.77582 DISTAN 0.0001186 :CHARG: CLM CHARGE TOTAL 3.20592 DISTAN 0.0002698 :REDuction and DMIX in Broyd: 1.0994 0.2000 :INFO : Dynamic rescale 0.367D+01 :INFO : Number of Memory Steps 8 Skipping 192 :INFO : Reduction 0.9967 Expected 0.0061 Next 0.0072 All 0.9977 :INFO : Bounds 0.546D-01 0.200D+00 0.139D+02 0.546D-01 :DIRM : MEMORY 8/8 RESCALE 3.668 RED 0.997 PRED 0.006 NEXT 0.007 :INFO : DMIXM and Projections 0.546D-01 0.719D-02 :DIRP : |BROYD|= 0.218D-04 |PRATT|= 0.137D-03 ANGLE= 118.2 DEGREES :DIRB : |BROYD|= 0.115D-03 |PRATT|= 0.884D-03 ANGLE= 137.2 DEGREES MSEC1 MIXING SCHEME WITH 0.055 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 6.6181144 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0445443 :CTO002: TOTAL CHARGE IN SPHERE 2 = 31.6463985 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 120.00000 120.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14812.659008 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 370.800 0.000 0.000 370.800 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 0.000 370.800 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 370.800000000 partial forces ------- FeSe.scf0 -------- --------- :ITE717:717. ITERATION --------- :NATO : 2 INDEPENDEND AND 4 TOTAL ATOMS IN UNITCELL SUBSTANCE: FeSe LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.12881 7.12881 10.43450 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 530.28024 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 80 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.31306E+00 :EFG001: EFG = 0.40711 *10**21 V / m**2 V20 TOT/SRF= 0.35257 -0.05187 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.20356 0.00000 0.00000 -0.20356 0.00000 0.00000 0.00000 -0.20356 0.00000 0.00000 -0.20356 0.00000 0.00000 0.00000 0.40711 0.00000 0.00000 0.40711 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 Se VCOUL-ZERO = 0.13078E+00 :EFG002: EFG = -4.12367 *10**21 V / m**2 V20 TOT/SRF= -3.57121 0.01042 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 2.06184 0.00000 0.00000 2.06184 0.00000 0.00000 0.00000 2.06184 0.00000 0.00000 2.06184 0.00000 0.00000 0.00000 -4.12367 0.00000 0.00000 -4.12367 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 1789.005 0.000 0.000 1789.005 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.5513322E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.5513322E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4433067E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4433067E-03 :DEN : DENSITY INTEGRALS = -6223.966226 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.66002 0.65263 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.42776 -0.66002 -0.76774 v5,v5c,v5x 0.17335 0.65263 -0.47928 :VZERY:v0,v0c,v0x -0.69294 0.00000 -0.69294 v5,v5c,v5x -0.69294 0.00000 -0.69294 :VZERX:v0,v0c,v0x 0.07551 0.75343 -0.67792 v5,v5c,v5x 0.07551 0.75343 -0.67792 ------- FeSe.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5675 E(BOTTOM)= -3.605 E(TOP)= -3.530 LOCAL ORBITAL :E2_0001: E( 2)= 0.2350 E(BOTTOM)= -0.010 E(TOP)= 0.480 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Se :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= 0.3000 APW+lo :E2_0002: E( 2)= -3.1250 E(BOTTOM)= -3.160 E(TOP)= -3.090 LOCAL ORBITAL :E0_0002: E( 0)= -1.0100 E(BOTTOM)= -1.550 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 551LOs: 54 RKM= 7.99 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5715445 -3.5715445 -3.5630744 -3.5630744 -3.5593376 :EIG00006: -3.5574571 -3.1217521 -3.1216926 -3.1212387 -3.1212176 :EIG00011: -3.1208376 -3.1208376 -3.1207897 -3.1207897 -3.1201302 :EIG00016: -3.1200869 -0.6606401 -0.5692169 -0.0391942 0.0779416 :EIG00021: 0.0947345 0.0947345 0.1502659 0.1593102 0.1593102 :EIG00026: 0.2836821 0.2865979 0.3282597 0.3442080 0.3442080 :EIG00031: 0.3773568 0.4276103 0.5278036 0.5278036 0.5881664 :EIG00036: 0.7358097 0.7980101 0.8920568 0.8920568 0.9150312 :EIG00041: 1.2867943 1.3449098 1.3578357 1.3700512 1.3755012 :EIG00046: 1.3789042 1.3789042 1.4300869 1.4678625 1.4678625 :EIG00051: 1.5871673 1.5871673 1.6773883 1.7094321 1.8902469 :EIG00056: 1.9661384 ******************************************************** :KPT : NUMBER OF K-POINTS: 819 ------- FeSe.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00022: 22 0.082049 0.146844 2.00000000 :BAN00023: 23 0.100355 0.157586 2.00000000 :BAN00024: 24 0.121160 0.179273 2.00000000 :BAN00025: 25 0.156301 0.239796 2.00000000 :BAN00026: 26 0.201236 0.287473 2.00000000 :BAN00027: 27 0.222218 0.300030 2.00000000 :BAN00028: 28 0.224438 0.328260 2.00000000 :BAN00029: 29 0.268057 0.358151 1.92512890 :BAN00030: 30 0.268078 0.358151 1.86114382 :BAN00031: 31 0.305556 0.453840 0.11778979 :BAN00032: 32 0.305821 0.455077 0.09593749 :BAN00033: 33 0.392207 0.527804 0.00000000 :BAN00034: 34 0.392207 0.527804 0.00000000 :BAN00035: 35 0.588166 0.851667 0.00000000 :BAN00036: 36 0.695029 0.862309 0.00000000 :BAN00037: 37 0.771316 0.970630 0.00000000 Energy to separate low and high energystates: -0.08919 :NLDA : NUMBER OF ELECTRONS = 60.000 :FLDA : F E R M I - ENERGY = 0.82876 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 60.000 :FER : F E R M I - ENERGY = 0.42227 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.045456 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3853 6.4398 6.1761 0.0345 2.1286 4.3112 0.0000 1.3612 1.2272 1.2395 2.3482 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0625 -0.6212 6.0476 -3.5346 0.0564 -0.6157 0.0065 -0.7518 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3228 0.0525 0.3922 0.1027 6.1196 0.2523 0.0281 0.1456 :VZZ001: EFG INSIDE SPHERE 1 = 0.616468 UP TO R = 2.38000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.646653 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.4031 2.187110.0434 0.0107 0.7442 1.4429 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: 1.2989 -0.5904 0.0147 -0.6847 9.9819 -3.1209 0.0002 -2.7265 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.1041 0.0793 2.1724 0.0998 0.0615 0.2123 0.0105 0.2510 :VZZ002: EFG INSIDE SPHERE 2 = -4.137591 UP TO R = 2.11000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 60.000000 :SUM : SUM OF EIGENVALUES = -103.137458947 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.0129848542 = 26.1578117445 sum_i Sigma_oo(i)*n(i)/2= 81.8152758965 *n/2= 81.8116298981 :EORB -0.705387872746 ------- FeSe.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.460660752 Ry :2S 001: 2S -59.385681471 Ry :2PP001: 2P* -51.087748009 Ry :2P 001: 2P -50.170338650 Ry :3S 001: 3S -6.057690426 Ry 2.ATOM Se 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 1418.197 0.000 0.000 -1418.197 :1S 002: 1S -918.025002192 Ry :2S 002: 2S -117.290811345 Ry :2PP002: 2P* -105.138374408 Ry :2P 002: 2P -102.068997346 Ry :3S 002: 3S -14.904206026 Ry :3PP002: 3P* -10.748910443 Ry :3P 002: 3P -10.317363269 Ry ------- FeSe.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.826612 0.000000 14883.054213 14888.880825 :RTO002: 2 54.268052 0.000000 39112.289270 39166.557322 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 6.6157400 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0445229 :NTO002: TOTAL CHARGE IN SPHERE 2 = 31.6462555 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 120.00000 119.99730 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 6.6181144 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0445443 :OTO002: TOTAL CHARGE IN SPHERE 2 = 31.6463985 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 120.00000 120.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0004534 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0001301 :DIS : CHARGE DISTANCE ( 0.0004534 for atom 1 spin 1) 0.0002918 :BIG check (qbig,qrms,qtot) 0.151D-03 0.236D-03 0.292D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 8.77583 DISTAN 0.0001191 :CHARG: CLM CHARGE TOTAL 3.20592 DISTAN 0.0002713 :REDuction and DMIX in Broyd: 1.0994 0.2000 :INFO : Dynamic rescale 0.399D+01 :INFO : Number of Memory Steps 8 Skipping 193 :INFO : Reduction 1.0047 Expected 0.0072 Next 0.0080 All 1.0056 :INFO : Bounds 0.543D-01 0.200D+00 0.124D+02 0.543D-01 :DIRM : MEMORY 8/8 RESCALE 3.986 RED 1.005 PRED 0.007 NEXT 0.008 :INFO : DMIXM and Projections 0.543D-01 0.804D-02 :DIRP : |BROYD|= 0.330D-04 |PRATT|= 0.148D-03 ANGLE= 56.4 DEGREES :DIRB : |BROYD|= 0.119D-03 |PRATT|= 0.886D-03 ANGLE= 47.4 DEGREES MSEC1 MIXING SCHEME WITH 0.054 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 6.6181208 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0445413 :CTO002: TOTAL CHARGE IN SPHERE 2 = 31.6463983 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 120.00000 120.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14812.659007 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 370.808 0.000 0.000 370.808 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 0.000 370.808 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 370.808000000 partial forces ------- FeSe.scf0 -------- --------- :ITE718:718. ITERATION --------- :NATO : 2 INDEPENDEND AND 4 TOTAL ATOMS IN UNITCELL SUBSTANCE: FeSe LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.12881 7.12881 10.43450 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 530.28024 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 80 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.31306E+00 :EFG001: EFG = 0.40669 *10**21 V / m**2 V20 TOT/SRF= 0.35220 -0.05187 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.20334 0.00000 0.00000 -0.20334 0.00000 0.00000 0.00000 -0.20334 0.00000 0.00000 -0.20334 0.00000 0.00000 0.00000 0.40669 0.00000 0.00000 0.40669 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 Se VCOUL-ZERO = 0.13078E+00 :EFG002: EFG = -4.12272 *10**21 V / m**2 V20 TOT/SRF= -3.57038 0.01042 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 2.06136 0.00000 0.00000 2.06136 0.00000 0.00000 0.00000 2.06136 0.00000 0.00000 2.06136 0.00000 0.00000 0.00000 -4.12272 0.00000 0.00000 -4.12272 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 1789.027 0.000 0.000 1789.027 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.5513284E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.5513284E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4433160E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4433160E-03 :DEN : DENSITY INTEGRALS = -6223.966250 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.66002 0.65263 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.42776 -0.66002 -0.76774 v5,v5c,v5x 0.17335 0.65263 -0.47928 :VZERY:v0,v0c,v0x -0.69294 0.00000 -0.69294 v5,v5c,v5x -0.69294 0.00000 -0.69294 :VZERX:v0,v0c,v0x 0.07551 0.75343 -0.67792 v5,v5c,v5x 0.07551 0.75343 -0.67792 ------- FeSe.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5675 E(BOTTOM)= -3.605 E(TOP)= -3.530 LOCAL ORBITAL :E2_0001: E( 2)= 0.2350 E(BOTTOM)= -0.010 E(TOP)= 0.480 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Se :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= 0.3000 APW+lo :E2_0002: E( 2)= -3.1250 E(BOTTOM)= -3.160 E(TOP)= -3.090 LOCAL ORBITAL :E0_0002: E( 0)= -1.0100 E(BOTTOM)= -1.550 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 551LOs: 54 RKM= 7.99 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5715443 -3.5715443 -3.5630742 -3.5630742 -3.5593361 :EIG00006: -3.5574556 -3.1217524 -3.1216929 -3.1212389 -3.1212179 :EIG00011: -3.1208380 -3.1208380 -3.1207902 -3.1207902 -3.1201306 :EIG00016: -3.1200873 -0.6606396 -0.5692164 -0.0391934 0.0779421 :EIG00021: 0.0947351 0.0947351 0.1502660 0.1593108 0.1593108 :EIG00026: 0.2836830 0.2865988 0.3282599 0.3442088 0.3442088 :EIG00031: 0.3773567 0.4276110 0.5278043 0.5278043 0.5881670 :EIG00036: 0.7358103 0.7980110 0.8920574 0.8920574 0.9150318 :EIG00041: 1.2867951 1.3449106 1.3578365 1.3700517 1.3755021 :EIG00046: 1.3789048 1.3789048 1.4300874 1.4678632 1.4678632 :EIG00051: 1.5871680 1.5871680 1.6773891 1.7094329 1.8902476 :EIG00056: 1.9661390 ******************************************************** :KPT : NUMBER OF K-POINTS: 819 ------- FeSe.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00022: 22 0.082049 0.146845 2.00000000 :BAN00023: 23 0.100356 0.157587 2.00000000 :BAN00024: 24 0.121161 0.179274 2.00000000 :BAN00025: 25 0.156302 0.239796 2.00000000 :BAN00026: 26 0.201236 0.287474 2.00000000 :BAN00027: 27 0.222218 0.300031 2.00000000 :BAN00028: 28 0.224439 0.328260 2.00000000 :BAN00029: 29 0.268058 0.358152 1.92512824 :BAN00030: 30 0.268079 0.358152 1.86114437 :BAN00031: 31 0.305557 0.453840 0.11778967 :BAN00032: 32 0.305822 0.455078 0.09593771 :BAN00033: 33 0.392207 0.527804 0.00000000 :BAN00034: 34 0.392207 0.527804 0.00000000 :BAN00035: 35 0.588167 0.851668 0.00000000 :BAN00036: 36 0.695030 0.862310 0.00000000 :BAN00037: 37 0.771317 0.970631 0.00000000 Energy to separate low and high energystates: -0.08919 :NLDA : NUMBER OF ELECTRONS = 60.000 :FLDA : F E R M I - ENERGY = 0.82876 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 60.000 :FER : F E R M I - ENERGY = 0.42227 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.045456 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3853 6.4398 6.1761 0.0345 2.1286 4.3112 0.0000 1.3612 1.2272 1.2395 2.3482 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0625 -0.6212 6.0476 -3.5346 0.0564 -0.6157 0.0065 -0.7518 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3228 0.0525 0.3922 0.1027 6.1196 0.2523 0.0281 0.1456 :VZZ001: EFG INSIDE SPHERE 1 = 0.616832 UP TO R = 2.38000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.646653 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.4031 2.187110.0434 0.0107 0.7442 1.4429 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: 1.2989 -0.5904 0.0147 -0.6847 9.9819 -3.1209 0.0002 -2.7265 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.1041 0.0793 2.1724 0.0998 0.0615 0.2123 0.0105 0.2510 :VZZ002: EFG INSIDE SPHERE 2 = -4.137595 UP TO R = 2.11000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 60.000000 :SUM : SUM OF EIGENVALUES = -103.137441554 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.0129848542 = 26.1578117445 sum_i Sigma_oo(i)*n(i)/2= 81.8152758965 *n/2= 81.8116298981 :EORB -0.705387872746 ------- FeSe.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.460658322 Ry :2S 001: 2S -59.385679685 Ry :2PP001: 2P* -51.087746124 Ry :2P 001: 2P -50.170336774 Ry :3S 001: 3S -6.057689721 Ry 2.ATOM Se 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 1418.208 0.000 0.000 -1418.208 :1S 002: 1S -918.025003667 Ry :2S 002: 2S -117.290812804 Ry :2PP002: 2P* -105.138375899 Ry :2P 002: 2P -102.068998833 Ry :3S 002: 3S -14.904206418 Ry :3PP002: 3P* -10.748910827 Ry :3P 002: 3P -10.317363628 Ry ------- FeSe.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.826613 0.000000 14883.054234 14888.880846 :RTO002: 2 54.268059 0.000000 39112.289269 39166.557328 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 6.6157392 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0445229 :NTO002: TOTAL CHARGE IN SPHERE 2 = 31.6462558 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 120.00000 119.99730 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 6.6181208 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0445413 :OTO002: TOTAL CHARGE IN SPHERE 2 = 31.6463983 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 120.00000 120.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0004572 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0001304 :DIS : CHARGE DISTANCE ( 0.0004572 for atom 1 spin 1) 0.0002938 :BIG check (qbig,qrms,qtot) 0.152D-03 0.238D-03 0.294D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 8.77585 DISTAN 0.0001183 :CHARG: CLM CHARGE TOTAL 3.20592 DISTAN 0.0002701 :REDuction and DMIX in Broyd: 1.0994 0.2000 :INFO : Dynamic rescale 0.410D+01 :INFO : Number of Memory Steps 8 Skipping 194 :INFO : Reduction 0.9946 Expected 0.0080 Next 0.0047 All 0.9955 :INFO : Bounds 0.546D-01 0.200D+00 0.212D+02 0.546D-01 :DIRM : MEMORY 8/8 RESCALE 4.100 RED 0.995 PRED 0.008 NEXT 0.005 :INFO : DMIXM and Projections 0.546D-01 0.473D-02 :DIRP : |BROYD|= 0.571D-04 |PRATT|= 0.152D-03 ANGLE= 133.1 DEGREES :DIRB : |BROYD|= 0.197D-03 |PRATT|= 0.887D-03 ANGLE= 150.4 DEGREES MSEC1 MIXING SCHEME WITH 0.055 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 6.6181186 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0445418 :CTO002: TOTAL CHARGE IN SPHERE 2 = 31.6463989 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 120.00000 120.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14812.659007 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 370.819 0.000 0.000 370.819 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 370.819 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 370.819000000 partial forces ------- FeSe.scf0 -------- --------- :ITE719:719. ITERATION --------- :NATO : 2 INDEPENDEND AND 4 TOTAL ATOMS IN UNITCELL SUBSTANCE: FeSe LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.12881 7.12881 10.43450 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 530.28024 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 80 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.31306E+00 :EFG001: EFG = 0.40631 *10**21 V / m**2 V20 TOT/SRF= 0.35187 -0.05188 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.20315 0.00000 0.00000 -0.20315 0.00000 0.00000 0.00000 -0.20315 0.00000 0.00000 -0.20315 0.00000 0.00000 0.00000 0.40631 0.00000 0.00000 0.40631 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 Se VCOUL-ZERO = 0.13078E+00 :EFG002: EFG = -4.12435 *10**21 V / m**2 V20 TOT/SRF= -3.57179 0.01042 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 2.06218 0.00000 0.00000 2.06218 0.00000 0.00000 0.00000 2.06218 0.00000 0.00000 2.06218 0.00000 0.00000 0.00000 -4.12435 0.00000 0.00000 -4.12435 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 1789.033 0.000 0.000 1789.033 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.5513618E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.5513618E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4433086E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4433086E-03 :DEN : DENSITY INTEGRALS = -6223.966441 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.66003 0.65264 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.42777 -0.66003 -0.76774 v5,v5c,v5x 0.17336 0.65264 -0.47928 :VZERY:v0,v0c,v0x -0.69294 0.00000 -0.69294 v5,v5c,v5x -0.69294 0.00000 -0.69294 :VZERX:v0,v0c,v0x 0.07551 0.75343 -0.67792 v5,v5c,v5x 0.07551 0.75343 -0.67792 ------- FeSe.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5675 E(BOTTOM)= -3.605 E(TOP)= -3.530 LOCAL ORBITAL :E2_0001: E( 2)= 0.2350 E(BOTTOM)= -0.010 E(TOP)= 0.480 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Se :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= 0.3000 APW+lo :E2_0002: E( 2)= -3.1250 E(BOTTOM)= -3.160 E(TOP)= -3.090 LOCAL ORBITAL :E0_0002: E( 0)= -1.0100 E(BOTTOM)= -1.550 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 551LOs: 54 RKM= 7.99 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5715450 -3.5715450 -3.5630748 -3.5630748 -3.5593335 :EIG00006: -3.5574531 -3.1217505 -3.1216910 -3.1212370 -3.1212159 :EIG00011: -3.1208358 -3.1208358 -3.1207880 -3.1207880 -3.1201284 :EIG00016: -3.1200851 -0.6606391 -0.5692158 -0.0391933 0.0779410 :EIG00021: 0.0947359 0.0947359 0.1502648 0.1593115 0.1593115 :EIG00026: 0.2836849 0.2866006 0.3282583 0.3442096 0.3442096 :EIG00031: 0.3773558 0.4276119 0.5278055 0.5278055 0.5881672 :EIG00036: 0.7358099 0.7980123 0.8920573 0.8920573 0.9150337 :EIG00041: 1.2867962 1.3449116 1.3578370 1.3700527 1.3755025 :EIG00046: 1.3789045 1.3789045 1.4300882 1.4678643 1.4678643 :EIG00051: 1.5871691 1.5871691 1.6773893 1.7094337 1.8902475 :EIG00056: 1.9661394 ******************************************************** :KPT : NUMBER OF K-POINTS: 819 ------- FeSe.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00022: 22 0.082050 0.146845 2.00000000 :BAN00023: 23 0.100355 0.157585 2.00000000 :BAN00024: 24 0.121161 0.179275 2.00000000 :BAN00025: 25 0.156303 0.239796 2.00000000 :BAN00026: 26 0.201237 0.287476 2.00000000 :BAN00027: 27 0.222217 0.300033 2.00000000 :BAN00028: 28 0.224439 0.328258 2.00000000 :BAN00029: 29 0.268057 0.358153 1.92512628 :BAN00030: 30 0.268080 0.358153 1.86114467 :BAN00031: 31 0.305558 0.453841 0.11778984 :BAN00032: 32 0.305823 0.455079 0.09593921 :BAN00033: 33 0.392208 0.527806 0.00000000 :BAN00034: 34 0.392208 0.527806 0.00000000 :BAN00035: 35 0.588167 0.851668 0.00000000 :BAN00036: 36 0.695031 0.862311 0.00000000 :BAN00037: 37 0.771317 0.970631 0.00000000 Energy to separate low and high energystates: -0.08919 :NLDA : NUMBER OF ELECTRONS = 60.000 :FLDA : F E R M I - ENERGY = 0.82876 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 60.000 :FER : F E R M I - ENERGY = 0.42227 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.045459 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3853 6.4398 6.1761 0.0345 2.1286 4.3112 0.0000 1.3612 1.2272 1.2395 2.3482 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0625 -0.6212 6.0476 -3.5346 0.0564 -0.6157 0.0065 -0.7518 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3228 0.0525 0.3922 0.1027 6.1196 0.2523 0.0281 0.1456 :VZZ001: EFG INSIDE SPHERE 1 = 0.617753 UP TO R = 2.38000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.646651 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.4031 2.187110.0434 0.0107 0.7442 1.4429 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: 1.2989 -0.5904 0.0147 -0.6847 9.9819 -3.1209 0.0002 -2.7265 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.1041 0.0793 2.1724 0.0998 0.0615 0.2123 0.0105 0.2510 :VZZ002: EFG INSIDE SPHERE 2 = -4.137555 UP TO R = 2.11000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 60.000000 :SUM : SUM OF EIGENVALUES = -103.137385484 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.0129848542 = 26.1578117445 sum_i Sigma_oo(i)*n(i)/2= 81.8152758965 *n/2= 81.8116298981 :EORB -0.705387872746 ------- FeSe.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.460658164 Ry :2S 001: 2S -59.385679124 Ry :2PP001: 2P* -51.087745587 Ry :2P 001: 2P -50.170336234 Ry :3S 001: 3S -6.057689276 Ry 2.ATOM Se 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 1418.206 0.000 0.000 -1418.206 :1S 002: 1S -918.024998147 Ry :2S 002: 2S -117.290808774 Ry :2PP002: 2P* -105.138371632 Ry :2P 002: 2P -102.068994599 Ry :3S 002: 3S -14.904204272 Ry :3PP002: 3P* -10.748908678 Ry :3P 002: 3P -10.317361508 Ry ------- FeSe.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.826622 0.000000 14883.054278 14888.880900 :RTO002: 2 54.268066 0.000000 39112.289204 39166.557270 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 6.6157382 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0445260 :NTO002: TOTAL CHARGE IN SPHERE 2 = 31.6462533 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 120.00000 119.99730 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 6.6181186 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0445418 :OTO002: TOTAL CHARGE IN SPHERE 2 = 31.6463989 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 120.00000 120.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0004621 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0001327 :DIS : CHARGE DISTANCE ( 0.0004621 for atom 1 spin 1) 0.0002974 :BIG check (qbig,qrms,qtot) 0.154D-03 0.240D-03 0.297D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 8.77588 DISTAN 0.0001203 :CHARG: CLM CHARGE TOTAL 3.20592 DISTAN 0.0002736 :REDuction and DMIX in Broyd: 1.0994 0.2000 :INFO : Dynamic rescale 0.414D+01 :INFO : Number of Memory Steps 8 Skipping 195 :INFO : Reduction 1.0147 Expected 0.0047 Next 0.0029 All 1.0130 :INFO : Bounds 0.539D-01 0.200D+00 0.350D+02 0.539D-01 :DIRM : MEMORY 8/8 RESCALE 4.144 RED 1.015 PRED 0.005 NEXT 0.003 :INFO : DMIXM and Projections 0.539D-01 0.286D-02 :DIRP : |BROYD|= 0.387D-04 |PRATT|= 0.155D-03 ANGLE= 55.1 DEGREES :DIRB : |BROYD|= 0.113D-03 |PRATT|= 0.887D-03 ANGLE= 33.2 DEGREES MSEC1 MIXING SCHEME WITH 0.054 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 6.6181185 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0445425 :CTO002: TOTAL CHARGE IN SPHERE 2 = 31.6463982 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 120.00000 120.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14812.659008 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 370.827 0.000 0.000 370.827 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 370.827 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 370.827000000 partial forces ------- FeSe.scf0 -------- --------- :ITE720:720. ITERATION --------- :NATO : 2 INDEPENDEND AND 4 TOTAL ATOMS IN UNITCELL SUBSTANCE: FeSe LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.12881 7.12881 10.43450 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 530.28024 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 80 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.31306E+00 :EFG001: EFG = 0.40662 *10**21 V / m**2 V20 TOT/SRF= 0.35214 -0.05187 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.20331 0.00000 0.00000 -0.20331 0.00000 0.00000 0.00000 -0.20331 0.00000 0.00000 -0.20331 0.00000 0.00000 0.00000 0.40662 0.00000 0.00000 0.40662 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 Se VCOUL-ZERO = 0.13078E+00 :EFG002: EFG = -4.12358 *10**21 V / m**2 V20 TOT/SRF= -3.57113 0.01042 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 2.06179 0.00000 0.00000 2.06179 0.00000 0.00000 0.00000 2.06179 0.00000 0.00000 2.06179 0.00000 0.00000 0.00000 -4.12358 0.00000 0.00000 -4.12358 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 1789.029 0.000 0.000 1789.029 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.5513416E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.5513416E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4433121E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4433121E-03 :DEN : DENSITY INTEGRALS = -6223.966282 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.66002 0.65263 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.42776 -0.66002 -0.76774 v5,v5c,v5x 0.17336 0.65263 -0.47928 :VZERY:v0,v0c,v0x -0.69294 0.00000 -0.69294 v5,v5c,v5x -0.69294 0.00000 -0.69294 :VZERX:v0,v0c,v0x 0.07551 0.75343 -0.67792 v5,v5c,v5x 0.07551 0.75343 -0.67792 ------- FeSe.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5675 E(BOTTOM)= -3.605 E(TOP)= -3.530 LOCAL ORBITAL :E2_0001: E( 2)= 0.2350 E(BOTTOM)= -0.010 E(TOP)= 0.480 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Se :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= 0.3000 APW+lo :E2_0002: E( 2)= -3.1250 E(BOTTOM)= -3.160 E(TOP)= -3.090 LOCAL ORBITAL :E0_0002: E( 0)= -1.0100 E(BOTTOM)= -1.550 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 551LOs: 54 RKM= 7.99 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5715451 -3.5715451 -3.5630750 -3.5630750 -3.5593358 :EIG00006: -3.5574554 -3.1217518 -3.1216923 -3.1212383 -3.1212173 :EIG00011: -3.1208373 -3.1208373 -3.1207894 -3.1207894 -3.1201299 :EIG00016: -3.1200866 -0.6606397 -0.5692165 -0.0391938 0.0779412 :EIG00021: 0.0947350 0.0947350 0.1502650 0.1593107 0.1593107 :EIG00026: 0.2836832 0.2865990 0.3282587 0.3442086 0.3442086 :EIG00031: 0.3773558 0.4276110 0.5278044 0.5278044 0.5881668 :EIG00036: 0.7358097 0.7980111 0.8920570 0.8920570 0.9150323 :EIG00041: 1.2867951 1.3449107 1.3578363 1.3700519 1.3755019 :EIG00046: 1.3789043 1.3789043 1.4300875 1.4678634 1.4678634 :EIG00051: 1.5871681 1.5871681 1.6773888 1.7094328 1.8902472 :EIG00056: 1.9661387 ******************************************************** :KPT : NUMBER OF K-POINTS: 819 ------- FeSe.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00022: 22 0.082049 0.146844 2.00000000 :BAN00023: 23 0.100355 0.157586 2.00000000 :BAN00024: 24 0.121160 0.179274 2.00000000 :BAN00025: 25 0.156302 0.239796 2.00000000 :BAN00026: 26 0.201236 0.287475 2.00000000 :BAN00027: 27 0.222217 0.300031 2.00000000 :BAN00028: 28 0.224438 0.328259 2.00000000 :BAN00029: 29 0.268057 0.358152 1.92512745 :BAN00030: 30 0.268079 0.358152 1.86114472 :BAN00031: 31 0.305557 0.453840 0.11778965 :BAN00032: 32 0.305822 0.455078 0.09593818 :BAN00033: 33 0.392207 0.527804 0.00000000 :BAN00034: 34 0.392207 0.527804 0.00000000 :BAN00035: 35 0.588167 0.851668 0.00000000 :BAN00036: 36 0.695030 0.862310 0.00000000 :BAN00037: 37 0.771317 0.970631 0.00000000 Energy to separate low and high energystates: -0.08919 :NLDA : NUMBER OF ELECTRONS = 60.000 :FLDA : F E R M I - ENERGY = 0.82876 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 60.000 :FER : F E R M I - ENERGY = 0.42227 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.045459 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3853 6.4398 6.1761 0.0345 2.1286 4.3112 0.0000 1.3612 1.2272 1.2395 2.3482 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0625 -0.6212 6.0476 -3.5346 0.0564 -0.6157 0.0065 -0.7518 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3228 0.0525 0.3922 0.1027 6.1196 0.2523 0.0281 0.1456 :VZZ001: EFG INSIDE SPHERE 1 = 0.617138 UP TO R = 2.38000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.646652 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.4031 2.187110.0434 0.0107 0.7442 1.4429 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: 1.2989 -0.5904 0.0147 -0.6847 9.9819 -3.1209 0.0002 -2.7265 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.1041 0.0793 2.1724 0.0998 0.0615 0.2123 0.0105 0.2510 :VZZ002: EFG INSIDE SPHERE 2 = -4.137567 UP TO R = 2.11000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 60.000000 :SUM : SUM OF EIGENVALUES = -103.137442141 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.0129848542 = 26.1578117445 sum_i Sigma_oo(i)*n(i)/2= 81.8152758965 *n/2= 81.8116298981 :EORB -0.705387872746 ------- FeSe.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.460659378 Ry :2S 001: 2S -59.385680479 Ry :2PP001: 2P* -51.087746948 Ry :2P 001: 2P -50.170337595 Ry :3S 001: 3S -6.057690211 Ry 2.ATOM Se 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 1418.208 0.000 0.000 -1418.208 :1S 002: 1S -918.025001255 Ry :2S 002: 2S -117.290810994 Ry :2PP002: 2P* -105.138373983 Ry :2P 002: 2P -102.068996931 Ry :3S 002: 3S -14.904205703 Ry :3PP002: 3P* -10.748910111 Ry :3P 002: 3P -10.317362931 Ry ------- FeSe.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.826617 0.000000 14883.054243 14888.880860 :RTO002: 2 54.268064 0.000000 39112.289246 39166.557310 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 6.6157371 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0445257 :NTO002: TOTAL CHARGE IN SPHERE 2 = 31.6462541 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 120.00000 119.99730 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 6.6181185 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0445425 :OTO002: TOTAL CHARGE IN SPHERE 2 = 31.6463982 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 120.00000 120.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0004566 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0001314 :DIS : CHARGE DISTANCE ( 0.0004566 for atom 1 spin 1) 0.0002940 :BIG check (qbig,qrms,qtot) 0.152D-03 0.238D-03 0.294D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 8.77585 DISTAN 0.0001192 :CHARG: CLM CHARGE TOTAL 3.20592 DISTAN 0.0002716 :REDuction and DMIX in Broyd: 1.0994 0.2000 :INFO : Dynamic rescale 0.420D+01 :INFO : Number of Memory Steps 8 Skipping 196 :INFO : Reduction 0.9918 Expected 0.0029 Next 0.0029 All 0.9926 :INFO : Bounds 0.543D-01 0.200D+00 0.350D+02 0.543D-01 :DIRM : MEMORY 8/8 RESCALE 4.195 RED 0.992 PRED 0.003 NEXT 0.003 :INFO : DMIXM and Projections 0.543D-01 0.286D-02 :DIRP : |BROYD|= 0.114D-04 |PRATT|= 0.156D-03 ANGLE= 41.7 DEGREES :DIRB : |BROYD|= 0.400D-04 |PRATT|= 0.887D-03 ANGLE= 22.9 DEGREES MSEC1 MIXING SCHEME WITH 0.054 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 6.6181199 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0445423 :CTO002: TOTAL CHARGE IN SPHERE 2 = 31.6463977 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 120.00000 120.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14812.659008 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 370.821 0.000 0.000 370.821 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 0.000 370.821 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 370.821000000 partial forces ------- FeSe.scf0 -------- --------- :ITE721:721. ITERATION --------- :NATO : 2 INDEPENDEND AND 4 TOTAL ATOMS IN UNITCELL SUBSTANCE: FeSe LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.12881 7.12881 10.43450 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 530.28024 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 80 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.31306E+00 :EFG001: EFG = 0.40676 *10**21 V / m**2 V20 TOT/SRF= 0.35226 -0.05187 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.20338 0.00000 0.00000 -0.20338 0.00000 0.00000 0.00000 -0.20338 0.00000 0.00000 -0.20338 0.00000 0.00000 0.00000 0.40676 0.00000 0.00000 0.40676 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 Se VCOUL-ZERO = 0.13078E+00 :EFG002: EFG = -4.12318 *10**21 V / m**2 V20 TOT/SRF= -3.57078 0.01042 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 2.06159 0.00000 0.00000 2.06159 0.00000 0.00000 0.00000 2.06159 0.00000 0.00000 2.06159 0.00000 0.00000 0.00000 -4.12318 0.00000 0.00000 -4.12318 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 1789.018 0.000 0.000 1789.018 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.5513377E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.5513377E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4433139E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4433139E-03 :DEN : DENSITY INTEGRALS = -6223.966243 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.66002 0.65263 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.42776 -0.66002 -0.76774 v5,v5c,v5x 0.17335 0.65263 -0.47928 :VZERY:v0,v0c,v0x -0.69294 0.00000 -0.69294 v5,v5c,v5x -0.69294 0.00000 -0.69294 :VZERX:v0,v0c,v0x 0.07551 0.75343 -0.67792 v5,v5c,v5x 0.07551 0.75343 -0.67792 ------- FeSe.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5675 E(BOTTOM)= -3.605 E(TOP)= -3.530 LOCAL ORBITAL :E2_0001: E( 2)= 0.2350 E(BOTTOM)= -0.010 E(TOP)= 0.480 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Se :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= 0.3000 APW+lo :E2_0002: E( 2)= -3.1250 E(BOTTOM)= -3.160 E(TOP)= -3.090 LOCAL ORBITAL :E0_0002: E( 0)= -1.0100 E(BOTTOM)= -1.550 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 551LOs: 54 RKM= 7.99 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5715450 -3.5715450 -3.5630749 -3.5630749 -3.5593364 :EIG00006: -3.5574560 -3.1217521 -3.1216926 -3.1212386 -3.1212176 :EIG00011: -3.1208377 -3.1208377 -3.1207898 -3.1207898 -3.1201303 :EIG00016: -3.1200870 -0.6606398 -0.5692166 -0.0391938 0.0779414 :EIG00021: 0.0947349 0.0947349 0.1502653 0.1593106 0.1593106 :EIG00026: 0.2836828 0.2865986 0.3282591 0.3442084 0.3442084 :EIG00031: 0.3773560 0.4276108 0.5278041 0.5278041 0.5881668 :EIG00036: 0.7358099 0.7980109 0.8920571 0.8920571 0.9150321 :EIG00041: 1.2867949 1.3449106 1.3578362 1.3700517 1.3755019 :EIG00046: 1.3789045 1.3789045 1.4300874 1.4678632 1.4678632 :EIG00051: 1.5871679 1.5871679 1.6773888 1.7094328 1.8902472 :EIG00056: 1.9661387 ******************************************************** :KPT : NUMBER OF K-POINTS: 819 ------- FeSe.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00022: 22 0.082049 0.146844 2.00000000 :BAN00023: 23 0.100355 0.157586 2.00000000 :BAN00024: 24 0.121160 0.179274 2.00000000 :BAN00025: 25 0.156302 0.239796 2.00000000 :BAN00026: 26 0.201236 0.287474 2.00000000 :BAN00027: 27 0.222217 0.300031 2.00000000 :BAN00028: 28 0.224438 0.328259 2.00000000 :BAN00029: 29 0.268057 0.358151 1.92512789 :BAN00030: 30 0.268078 0.358151 1.86114465 :BAN00031: 31 0.305557 0.453840 0.11778961 :BAN00032: 32 0.305822 0.455078 0.09593785 :BAN00033: 33 0.392207 0.527804 0.00000000 :BAN00034: 34 0.392207 0.527804 0.00000000 :BAN00035: 35 0.588167 0.851668 0.00000000 :BAN00036: 36 0.695030 0.862310 0.00000000 :BAN00037: 37 0.771317 0.970631 0.00000000 Energy to separate low and high energystates: -0.08919 :NLDA : NUMBER OF ELECTRONS = 60.000 :FLDA : F E R M I - ENERGY = 0.82876 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 60.000 :FER : F E R M I - ENERGY = 0.42227 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.045458 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3853 6.4398 6.1761 0.0345 2.1286 4.3112 0.0000 1.3612 1.2272 1.2395 2.3482 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0625 -0.6212 6.0476 -3.5346 0.0564 -0.6157 0.0065 -0.7518 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3228 0.0525 0.3922 0.1027 6.1196 0.2523 0.0281 0.1456 :VZZ001: EFG INSIDE SPHERE 1 = 0.616913 UP TO R = 2.38000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.646652 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.4031 2.187110.0434 0.0107 0.7442 1.4429 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: 1.2989 -0.5904 0.0147 -0.6847 9.9819 -3.1209 0.0002 -2.7265 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.1041 0.0793 2.1724 0.0998 0.0615 0.2123 0.0105 0.2510 :VZZ002: EFG INSIDE SPHERE 2 = -4.137599 UP TO R = 2.11000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 60.000000 :SUM : SUM OF EIGENVALUES = -103.137452085 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.0129848542 = 26.1578117445 sum_i Sigma_oo(i)*n(i)/2= 81.8152758965 *n/2= 81.8116298981 :EORB -0.705387872746 ------- FeSe.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.460660055 Ry :2S 001: 2S -59.385681025 Ry :2PP001: 2P* -51.087747519 Ry :2P 001: 2P -50.170338164 Ry :3S 001: 3S -6.057690338 Ry 2.ATOM Se 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 1418.202 0.000 0.000 -1418.202 :1S 002: 1S -918.025001846 Ry :2S 002: 2S -117.290811453 Ry :2PP002: 2P* -105.138374460 Ry :2P 002: 2P -102.068997406 Ry :3S 002: 3S -14.904206084 Ry :3PP002: 3P* -10.748910493 Ry :3P 002: 3P -10.317363312 Ry ------- FeSe.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.826614 0.000000 14883.054250 14888.880865 :RTO002: 2 54.268064 0.000000 39112.289247 39166.557311 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 6.6157372 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0445249 :NTO002: TOTAL CHARGE IN SPHERE 2 = 31.6462548 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 120.00000 119.99730 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 6.6181199 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0445423 :OTO002: TOTAL CHARGE IN SPHERE 2 = 31.6463977 :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 = 0.0001304 :DIS : CHARGE DISTANCE ( 0.0004554 for atom 1 spin 1) 0.0002929 :BIG check (qbig,qrms,qtot) 0.152D-03 0.237D-03 0.293D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 8.77585 DISTAN 0.0001188 :CHARG: CLM CHARGE TOTAL 3.20592 DISTAN 0.0002708 :REDuction and DMIX in Broyd: 1.0994 0.2000 :INFO : Dynamic rescale 0.484D+01 :INFO : Number of Memory Steps 8 Skipping 197 :INFO : Reduction 0.9968 Expected 0.0029 Next 0.3098 All 0.9972 :INFO : Bounds 0.544D-01 0.200D+00 0.323D+00 0.544D-01 :DIRM : MEMORY 8/8 RESCALE 4.841 RED 0.997 PRED 0.003 NEXT 0.310 :INFO : DMIXM and Projections 0.544D-01 0.310D+00 :DIRP : |BROYD|= 0.396D-02 |PRATT|= 0.180D-03 ANGLE= 45.2 DEGREES :DIRB : |BROYD|= 0.129D-01 |PRATT|= 0.892D-03 ANGLE= 23.3 DEGREES MSEC1 MIXING SCHEME WITH 0.054 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 6.6185209 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0444058 :CTO002: TOTAL CHARGE IN SPHERE 2 = 31.6463338 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 120.00000 120.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14812.659007 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 370.816 0.000 0.000 370.816 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 0.000 370.816 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 370.816000000 partial forces ------- FeSe.scf0 -------- --------- :ITE722:722. ITERATION --------- :NATO : 2 INDEPENDEND AND 4 TOTAL ATOMS IN UNITCELL SUBSTANCE: FeSe LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.12881 7.12881 10.43450 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 530.28024 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 80 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.31318E+00 :EFG001: EFG = 0.44371 *10**21 V / m**2 V20 TOT/SRF= 0.38426 -0.05132 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.22185 0.00000 0.00000 -0.22185 0.00000 0.00000 0.00000 -0.22185 0.00000 0.00000 -0.22185 0.00000 0.00000 0.00000 0.44371 0.00000 0.00000 0.44371 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 Se VCOUL-ZERO = 0.13076E+00 :EFG002: EFG = -4.02673 *10**21 V / m**2 V20 TOT/SRF= -3.48725 0.01040 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 2.01336 0.00000 0.00000 2.01336 0.00000 0.00000 0.00000 2.01336 0.00000 0.00000 2.01336 0.00000 0.00000 0.00000 -4.02673 0.00000 0.00000 -4.02673 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 1785.199 0.000 0.000 1785.199 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.5500446E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.5500446E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4437990E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4437990E-03 :DEN : DENSITY INTEGRALS = -6223.957165 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.65962 0.65245 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.42744 -0.65962 -0.76781 v5,v5c,v5x 0.17320 0.65245 -0.47925 :VZERY:v0,v0c,v0x -0.69294 0.00000 -0.69294 v5,v5c,v5x -0.69294 0.00000 -0.69294 :VZERX:v0,v0c,v0x 0.07550 0.75346 -0.67796 v5,v5c,v5x 0.07550 0.75346 -0.67796 ------- FeSe.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5675 E(BOTTOM)= -3.605 E(TOP)= -3.530 LOCAL ORBITAL :E2_0001: E( 2)= 0.2350 E(BOTTOM)= -0.010 E(TOP)= 0.480 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Se :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= 0.3000 APW+lo :E2_0002: E( 2)= -3.1250 E(BOTTOM)= -3.160 E(TOP)= -3.090 LOCAL ORBITAL :E0_0002: E( 0)= -1.0100 E(BOTTOM)= -1.550 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 551LOs: 54 RKM= 7.99 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5715207 -3.5715207 -3.5630516 -3.5630516 -3.5595366 :EIG00006: -3.5576566 -3.1218007 -3.1217412 -3.1212867 -3.1212657 :EIG00011: -3.1209089 -3.1209089 -3.1208610 -3.1208610 -3.1202086 :EIG00016: -3.1201653 -0.6606429 -0.5692281 -0.0391936 0.0780155 :EIG00021: 0.0946989 0.0946989 0.1503415 0.1592896 0.1592896 :EIG00026: 0.2835577 0.2864730 0.3283474 0.3441441 0.3441441 :EIG00031: 0.3774048 0.4275575 0.5277314 0.5277314 0.5881805 :EIG00036: 0.7358519 0.7979582 0.8920823 0.8920823 0.9149624 :EIG00041: 1.2867319 1.3448742 1.3578219 1.3700105 1.3754960 :EIG00046: 1.3789572 1.3789572 1.4300749 1.4678159 1.4678159 :EIG00051: 1.5871104 1.5871104 1.6773861 1.7094146 1.8902604 :EIG00056: 1.9661191 ******************************************************** :KPT : NUMBER OF K-POINTS: 819 ------- FeSe.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00022: 22 0.082011 0.146847 2.00000000 :BAN00023: 23 0.100394 0.157656 2.00000000 :BAN00024: 24 0.121154 0.179256 2.00000000 :BAN00025: 25 0.156335 0.239819 2.00000000 :BAN00026: 26 0.201198 0.287348 2.00000000 :BAN00027: 27 0.222260 0.299906 2.00000000 :BAN00028: 28 0.224419 0.328347 2.00000000 :BAN00029: 29 0.268024 0.358100 1.92525030 :BAN00030: 30 0.268024 0.358100 1.86115602 :BAN00031: 31 0.305478 0.453795 0.11776802 :BAN00032: 32 0.305743 0.455031 0.09582566 :BAN00033: 33 0.392164 0.527731 0.00000000 :BAN00034: 34 0.392164 0.527731 0.00000000 :BAN00035: 35 0.588181 0.851668 0.00000000 :BAN00036: 36 0.694988 0.862281 0.00000000 :BAN00037: 37 0.771292 0.970627 0.00000000 Energy to separate low and high energystates: -0.08919 :NLDA : NUMBER OF ELECTRONS = 60.000 :FLDA : F E R M I - ENERGY = 0.82873 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 60.000 :FER : F E R M I - ENERGY = 0.42226 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.045433 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3852 6.4397 6.1762 0.0345 2.1286 4.3111 0.0000 1.3616 1.2263 1.2392 2.3490 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0625 -0.6212 6.0476 -3.5346 0.0564 -0.6157 0.0065 -0.7518 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3228 0.0524 0.3921 0.1027 6.1198 0.2523 0.0281 0.1455 :VZZ001: EFG INSIDE SPHERE 1 = 0.552349 UP TO R = 2.38000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.646746 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.4031 2.187210.0434 0.0107 0.7443 1.4429 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: 1.2990 -0.5904 0.0147 -0.6849 9.9819 -3.1210 0.0002 -2.7255 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.1040 0.0793 2.1725 0.0998 0.0615 0.2123 0.0105 0.2510 :VZZ002: EFG INSIDE SPHERE 2 = -4.143480 UP TO R = 2.11000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 60.000000 :SUM : SUM OF EIGENVALUES = -103.139741031 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.0129848542 = 26.1578117445 sum_i Sigma_oo(i)*n(i)/2= 81.8152758965 *n/2= 81.8116298981 :EORB -0.705387872746 ------- FeSe.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.460862369 Ry :2S 001: 2S -59.385851714 Ry :2PP001: 2P* -51.087924651 Ry :2P 001: 2P -50.170514721 Ry :3S 001: 3S -6.057748689 Ry 2.ATOM Se 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 1416.106 0.000 0.000 -1416.106 :1S 002: 1S -918.025121731 Ry :2S 002: 2S -117.290896448 Ry :2PP002: 2P* -105.138464181 Ry :2P 002: 2P -102.069086463 Ry :3S 002: 3S -14.904271467 Ry :3PP002: 3P* -10.748975940 Ry :3P 002: 3P -10.317428567 Ry ------- FeSe.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.825859 0.000000 14883.056804 14888.882663 :RTO002: 2 54.267473 0.000000 39112.289208 39166.556682 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 6.6156015 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0444996 :NTO002: TOTAL CHARGE IN SPHERE 2 = 31.6463481 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 120.00000 119.99730 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 6.6185209 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0444058 :OTO002: TOTAL CHARGE IN SPHERE 2 = 31.6463338 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 120.00000 120.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0001390 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000460 :DIS : CHARGE DISTANCE ( 0.0001390 for atom 1 spin 1) 0.0000925 :BIG check (qbig,qrms,qtot) 0.463D-04 0.732D-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 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 8.77470 DISTAN 0.0001211 :CHARG: CLM CHARGE TOTAL 3.20592 DISTAN 0.0000518 :REDuction and DMIX in Broyd: 1.0998 0.2000 :INFO : Dynamic rescale 0.399D+01 :INFO : Number of Memory Steps 8 Skipping 198 :INFO : Reduction 0.7334 Expected 0.3098 Next 0.9948 All 0.2544 :INFO : Bounds 0.109D+00 0.200D+00 0.101D+00 0.101D+00 :DIRM : MEMORY 8/8 RESCALE 3.992 RED 0.733 PRED 0.310 NEXT 0.995 :INFO : DMIXM and Projections 0.101D+00 0.995D+00 :DIRP : |BROYD|= 0.251D-03 |PRATT|= 0.280D-03 ANGLE= 14.0 DEGREES :DIRB : |BROYD|= 0.517D-03 |PRATT|= 0.416D-03 ANGLE= 30.9 DEGREES MSEC1 MIXING SCHEME WITH 0.101 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 6.6185087 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0444123 :CTO002: TOTAL CHARGE IN SPHERE 2 = 31.6463334 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 120.00000 120.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14812.659001 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 369.093 0.000 0.000 369.093 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 0.000 369.093 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 369.093000000 partial forces ------- FeSe.scf0 -------- --------- :ITE723:723. ITERATION --------- :NATO : 2 INDEPENDEND AND 4 TOTAL ATOMS IN UNITCELL SUBSTANCE: FeSe LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.12881 7.12881 10.43450 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 530.28024 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 80 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.31316E+00 :EFG001: EFG = 0.44706 *10**21 V / m**2 V20 TOT/SRF= 0.38717 -0.05135 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.22353 0.00000 0.00000 -0.22353 0.00000 0.00000 0.00000 -0.22353 0.00000 0.00000 -0.22353 0.00000 0.00000 0.00000 0.44706 0.00000 0.00000 0.44706 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 Se VCOUL-ZERO = 0.13076E+00 :EFG002: EFG = -4.03257 *10**21 V / m**2 V20 TOT/SRF= -3.49231 0.01040 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 2.01629 0.00000 0.00000 2.01629 0.00000 0.00000 0.00000 2.01629 0.00000 0.00000 2.01629 0.00000 0.00000 0.00000 -4.03257 0.00000 0.00000 -4.03257 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 1786.059 0.000 0.000 1786.059 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.5501067E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.5501067E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4438732E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4438732E-03 :DEN : DENSITY INTEGRALS = -6223.957561 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.65965 0.65248 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.42746 -0.65965 -0.76781 v5,v5c,v5x 0.17323 0.65248 -0.47925 :VZERY:v0,v0c,v0x -0.69294 0.00000 -0.69294 v5,v5c,v5x -0.69294 0.00000 -0.69294 :VZERX:v0,v0c,v0x 0.07550 0.75346 -0.67796 v5,v5c,v5x 0.07550 0.75346 -0.67796 ------- FeSe.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5675 E(BOTTOM)= -3.605 E(TOP)= -3.530 LOCAL ORBITAL :E2_0001: E( 2)= 0.2350 E(BOTTOM)= -0.010 E(TOP)= 0.480 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Se :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= 0.3000 APW+lo :E2_0002: E( 2)= -3.1250 E(BOTTOM)= -3.160 E(TOP)= -3.090 LOCAL ORBITAL :E0_0002: E( 0)= -1.0100 E(BOTTOM)= -1.550 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 551LOs: 54 RKM= 7.99 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5715252 -3.5715252 -3.5630560 -3.5630560 -3.5595499 :EIG00006: -3.5576699 -3.1217950 -3.1217355 -3.1212810 -3.1212600 :EIG00011: -3.1209016 -3.1209016 -3.1208538 -3.1208538 -3.1202008 :EIG00016: -3.1201575 -0.6606442 -0.5692290 -0.0391948 0.0780110 :EIG00021: 0.0946922 0.0946922 0.1503339 0.1592862 0.1592862 :EIG00026: 0.2835487 0.2864677 0.3283426 0.3441366 0.3441366 :EIG00031: 0.3773996 0.4275639 0.5277301 0.5277301 0.5881780 :EIG00036: 0.7358484 0.7979557 0.8920811 0.8920811 0.9149620 :EIG00041: 1.2867376 1.3448782 1.3578231 1.3700134 1.3754984 :EIG00046: 1.3789502 1.3789502 1.4300735 1.4678199 1.4678199 :EIG00051: 1.5871156 1.5871156 1.6773870 1.7094130 1.8902603 :EIG00056: 1.9661202 ******************************************************** :KPT : NUMBER OF K-POINTS: 819 ------- FeSe.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00022: 22 0.082006 0.146845 2.00000000 :BAN00023: 23 0.100391 0.157648 2.00000000 :BAN00024: 24 0.121148 0.179251 2.00000000 :BAN00025: 25 0.156327 0.239811 2.00000000 :BAN00026: 26 0.201190 0.287339 2.00000000 :BAN00027: 27 0.222253 0.299904 2.00000000 :BAN00028: 28 0.224410 0.328343 2.00000000 :BAN00029: 29 0.268015 0.358092 1.92525190 :BAN00030: 30 0.268015 0.358092 1.86117143 :BAN00031: 31 0.305468 0.453794 0.11775967 :BAN00032: 32 0.305733 0.455031 0.09581700 :BAN00033: 33 0.392157 0.527730 0.00000000 :BAN00034: 34 0.392157 0.527730 0.00000000 :BAN00035: 35 0.588178 0.851664 0.00000000 :BAN00036: 36 0.694987 0.862283 0.00000000 :BAN00037: 37 0.771295 0.970626 0.00000000 Energy to separate low and high energystates: -0.08919 :NLDA : NUMBER OF ELECTRONS = 60.000 :FLDA : F E R M I - ENERGY = 0.82873 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 60.000 :FER : F E R M I - ENERGY = 0.42212 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.046511 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3852 6.4397 6.1774 0.0345 2.1285 4.3112 0.0000 1.3634 1.2215 1.2395 2.3530 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0625 -0.6212 6.0476 -3.5346 0.0564 -0.6157 0.0065 -0.7518 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3227 0.0520 0.3921 0.1026 6.1209 0.2521 0.0281 0.1455 :VZZ001: EFG INSIDE SPHERE 1 = 0.305650 UP TO R = 2.38000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.645805 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.4031 2.186210.0434 0.0107 0.7441 1.4422 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: 1.2990 -0.5904 0.0147 -0.6848 9.9819 -3.1210 0.0002 -2.7256 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.1041 0.0793 2.1715 0.0998 0.0616 0.2120 0.0105 0.2509 :VZZ002: EFG INSIDE SPHERE 2 = -4.166377 UP TO R = 2.11000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 60.000000 :SUM : SUM OF EIGENVALUES = -103.142726627 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.0154603783 = 26.157119346 sum_i Sigma_oo(i)*n(i)/2= 81.8108613489 *n/2= 81.8305261635 :EORB -0.707801677408 ------- FeSe.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.460852491 Ry :2S 001: 2S -59.385849110 Ry :2PP001: 2P* -51.087920963 Ry :2P 001: 2P -50.170511129 Ry :3S 001: 3S -6.057755795 Ry 2.ATOM Se 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 1416.613 0.000 0.000 -1416.613 :1S 002: 1S -918.025104710 Ry :2S 002: 2S -117.290883242 Ry :2PP002: 2P* -105.138450330 Ry :2P 002: 2P -102.069072702 Ry :3S 002: 3S -14.904264533 Ry :3PP002: 3P* -10.748969006 Ry :3P 002: 3P -10.317421737 Ry ------- FeSe.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.824801 0.000000 14883.056572 14888.881373 :RTO002: 2 54.267986 0.000000 39112.289062 39166.557047 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 6.6153254 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0455783 :NTO002: TOTAL CHARGE IN SPHERE 2 = 31.6454075 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 120.00000 119.99730 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 6.6185087 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0444123 :OTO002: TOTAL CHARGE IN SPHERE 2 = 31.6463334 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 120.00000 120.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0009623 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0008404 :DIS : CHARGE DISTANCE ( 0.0009623 for atom 1 spin 1) 0.0009013 :BIG check (qbig,qrms,qtot) 0.321D-03 0.639D-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 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 8.77483 DISTAN 0.0002036 :CHARG: CLM CHARGE TOTAL 3.20592 DISTAN 0.0002859 :REDuction and DMIX in Broyd: 1.0982 0.2000 :INFO : Dynamic rescale 0.390D+01 :INFO : Number of Memory Steps 8 Skipping 199 :INFO : Reduction 4.0831 Expected 0.9948 Next 0.2121 All 4.2816 :INFO : Bounds 0.503D-01 0.200D+00 0.471D+00 0.503D-01 :DIRM : MEMORY 8/8 RESCALE 3.902 RED 4.083 PRED 0.995 NEXT 0.212 :INFO : DMIXM and Projections 0.503D-01 0.212D+00 :DIRP : |BROYD|= 0.218D-03 |PRATT|= 0.230D-03 ANGLE= 53.6 DEGREES :DIRB : |BROYD|= 0.113D-02 |PRATT|= 0.882D-03 ANGLE= 46.4 DEGREES MSEC1 MIXING SCHEME WITH 0.050 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 6.6184828 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0444262 :CTO002: TOTAL CHARGE IN SPHERE 2 = 31.6463324 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 120.00000 120.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14812.664335 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 369.446 0.000 0.000 369.446 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 369.446 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 369.446000000 partial forces ------- FeSe.scf0 -------- --------- :ITE724:724. ITERATION --------- :NATO : 2 INDEPENDEND AND 4 TOTAL ATOMS IN UNITCELL SUBSTANCE: FeSe LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.12881 7.12881 10.43450 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 530.28024 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 80 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.31316E+00 :EFG001: EFG = 0.44186 *10**21 V / m**2 V20 TOT/SRF= 0.38266 -0.05138 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.22093 0.00000 0.00000 -0.22093 0.00000 0.00000 0.00000 -0.22093 0.00000 0.00000 -0.22093 0.00000 0.00000 0.00000 0.44186 0.00000 0.00000 0.44186 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 Se VCOUL-ZERO = 0.13076E+00 :EFG002: EFG = -4.03785 *10**21 V / m**2 V20 TOT/SRF= -3.49688 0.01040 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 2.01892 0.00000 0.00000 2.01892 0.00000 0.00000 0.00000 2.01892 0.00000 0.00000 2.01892 0.00000 0.00000 0.00000 -4.03785 0.00000 0.00000 -4.03785 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 1785.890 0.000 0.000 1785.890 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.5501751E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.5501751E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4438045E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4438045E-03 :DEN : DENSITY INTEGRALS = -6223.957965 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.65966 0.65248 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.42747 -0.65966 -0.76781 v5,v5c,v5x 0.17322 0.65248 -0.47925 :VZERY:v0,v0c,v0x -0.69294 0.00000 -0.69294 v5,v5c,v5x -0.69294 0.00000 -0.69294 :VZERX:v0,v0c,v0x 0.07550 0.75346 -0.67796 v5,v5c,v5x 0.07550 0.75346 -0.67796 ------- FeSe.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5675 E(BOTTOM)= -3.605 E(TOP)= -3.530 LOCAL ORBITAL :E2_0001: E( 2)= 0.2350 E(BOTTOM)= -0.010 E(TOP)= 0.480 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Se :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= 0.3000 APW+lo :E2_0002: E( 2)= -3.1250 E(BOTTOM)= -3.160 E(TOP)= -3.090 LOCAL ORBITAL :E0_0002: E( 0)= -1.0100 E(BOTTOM)= -1.550 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 551LOs: 54 RKM= 7.99 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5715215 -3.5715215 -3.5630523 -3.5630523 -3.5595219 :EIG00006: -3.5576419 -3.1217989 -3.1217394 -3.1212849 -3.1212639 :EIG00011: -3.1209043 -3.1209043 -3.1208565 -3.1208565 -3.1202032 :EIG00016: -3.1201599 -0.6606444 -0.5692292 -0.0391939 0.0780090 :EIG00021: 0.0947004 0.0947004 0.1503348 0.1592899 0.1592899 :EIG00026: 0.2835672 0.2864834 0.3283412 0.3441487 0.3441487 :EIG00031: 0.3774014 0.4275639 0.5277370 0.5277370 0.5881782 :EIG00036: 0.7358480 0.7979623 0.8920800 0.8920800 0.9149681 :EIG00041: 1.2867391 1.3448789 1.3578228 1.3700145 1.3754978 :EIG00046: 1.3789511 1.3789511 1.4300749 1.4678207 1.4678207 :EIG00051: 1.5871165 1.5871165 1.6773872 1.7094158 1.8902592 :EIG00056: 1.9661216 ******************************************************** :KPT : NUMBER OF K-POINTS: 819 ------- FeSe.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00022: 22 0.082013 0.146846 2.00000000 :BAN00023: 23 0.100391 0.157650 2.00000000 :BAN00024: 24 0.121153 0.179255 2.00000000 :BAN00025: 25 0.156328 0.239816 2.00000000 :BAN00026: 26 0.201201 0.287358 2.00000000 :BAN00027: 27 0.222256 0.299917 2.00000000 :BAN00028: 28 0.224420 0.328341 2.00000000 :BAN00029: 29 0.268028 0.358103 1.92524170 :BAN00030: 30 0.268028 0.358103 1.86115797 :BAN00031: 31 0.305484 0.453800 0.11776758 :BAN00032: 32 0.305748 0.455036 0.09583275 :BAN00033: 33 0.392167 0.527737 0.00000000 :BAN00034: 34 0.392167 0.527737 0.00000000 :BAN00035: 35 0.588178 0.851666 0.00000000 :BAN00036: 36 0.694992 0.862284 0.00000000 :BAN00037: 37 0.771295 0.970627 0.00000000 Energy to separate low and high energystates: -0.08919 :NLDA : NUMBER OF ELECTRONS = 60.000 :FLDA : F E R M I - ENERGY = 0.82873 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 60.000 :FER : F E R M I - ENERGY = 0.42213 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.046453 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3852 6.4397 6.1773 0.0345 2.1285 4.3112 0.0000 1.3634 1.2215 1.2395 2.3529 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0625 -0.6212 6.0476 -3.5346 0.0564 -0.6157 0.0065 -0.7518 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3227 0.0520 0.3921 0.1026 6.1209 0.2521 0.0281 0.1455 :VZZ001: EFG INSIDE SPHERE 1 = 0.312867 UP TO R = 2.38000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.645834 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.4031 2.186310.0434 0.0107 0.7441 1.4422 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: 1.2990 -0.5904 0.0147 -0.6848 9.9819 -3.1210 0.0002 -2.7256 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.1041 0.0793 2.1716 0.0998 0.0616 0.2120 0.0105 0.2509 :VZZ002: EFG INSIDE SPHERE 2 = -4.166601 UP TO R = 2.11000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 60.000000 :SUM : SUM OF EIGENVALUES = -103.142510255 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.0154603783 = 26.157119346 sum_i Sigma_oo(i)*n(i)/2= 81.8108613489 *n/2= 81.8305261635 :EORB -0.707801677408 ------- FeSe.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.460837915 Ry :2S 001: 2S -59.385833579 Ry :2PP001: 2P* -51.087905458 Ry :2P 001: 2P -50.170495622 Ry :3S 001: 3S -6.057743586 Ry 2.ATOM Se 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 1416.508 0.000 0.000 -1416.508 :1S 002: 1S -918.025109554 Ry :2S 002: 2S -117.290888593 Ry :2PP002: 2P* -105.138455682 Ry :2P 002: 2P -102.069078055 Ry :3S 002: 3S -14.904267705 Ry :3PP002: 3P* -10.748972159 Ry :3P 002: 3P -10.317424836 Ry ------- FeSe.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.824775 0.000000 14883.056498 14888.881273 :RTO002: 2 54.268036 0.000000 39112.289170 39166.557206 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 6.6153840 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0455203 :NTO002: TOTAL CHARGE IN SPHERE 2 = 31.6454362 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 120.00000 119.99730 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 6.6184828 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0444262 :OTO002: TOTAL CHARGE IN SPHERE 2 = 31.6463324 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 120.00000 120.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0009439 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0008147 :DIS : CHARGE DISTANCE ( 0.0009439 for atom 1 spin 1) 0.0008793 :BIG check (qbig,qrms,qtot) 0.315D-03 0.623D-03 0.879D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 8.77485 DISTAN 0.0001956 :CHARG: CLM CHARGE TOTAL 3.20592 DISTAN 0.0002668 :REDuction and DMIX in Broyd: 1.0982 0.2000 :INFO : Dynamic rescale 0.381D+01 :INFO : Number of Memory Steps 8 Skipping 200 :INFO : Reduction 0.9468 Expected 0.2121 Next 0.2214 All 0.9348 :INFO : Bounds 0.538D-01 0.200D+00 0.452D+00 0.538D-01 :DIRM : MEMORY 8/8 RESCALE 3.812 RED 0.947 PRED 0.212 NEXT 0.221 :INFO : DMIXM and Projections 0.538D-01 0.221D+00 :DIRP : |BROYD|= 0.142D-03 |PRATT|= 0.231D-03 ANGLE= 83.2 DEGREES :DIRB : |BROYD|= 0.461D-03 |PRATT|= 0.881D-03 ANGLE= 134.0 DEGREES MSEC1 MIXING SCHEME WITH 0.054 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 6.6184768 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0444226 :CTO002: TOTAL CHARGE IN SPHERE 2 = 31.6463390 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 120.00000 120.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14812.664322 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 369.382 0.000 0.000 369.382 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 369.382 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 369.382000000 partial forces ------- FeSe.scf0 -------- --------- :ITE725:725. ITERATION --------- :NATO : 2 INDEPENDEND AND 4 TOTAL ATOMS IN UNITCELL SUBSTANCE: FeSe LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.12881 7.12881 10.43450 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 530.28024 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 80 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.31315E+00 :EFG001: EFG = 0.44590 *10**21 V / m**2 V20 TOT/SRF= 0.38616 -0.05139 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.22295 0.00000 0.00000 -0.22295 0.00000 0.00000 0.00000 -0.22295 0.00000 0.00000 -0.22295 0.00000 0.00000 0.00000 0.44590 0.00000 0.00000 0.44590 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 Se VCOUL-ZERO = 0.13076E+00 :EFG002: EFG = -4.03966 *10**21 V / m**2 V20 TOT/SRF= -3.49845 0.01040 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 2.01983 0.00000 0.00000 2.01983 0.00000 0.00000 0.00000 2.01983 0.00000 0.00000 2.01983 0.00000 0.00000 0.00000 -4.03966 0.00000 0.00000 -4.03966 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 1786.436 0.000 0.000 1786.436 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.5502032E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.5502032E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4438556E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4438556E-03 :DEN : DENSITY INTEGRALS = -6223.958458 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.65968 0.65249 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.42749 -0.65968 -0.76781 v5,v5c,v5x 0.17324 0.65249 -0.47926 :VZERY:v0,v0c,v0x -0.69294 0.00000 -0.69294 v5,v5c,v5x -0.69294 0.00000 -0.69294 :VZERX:v0,v0c,v0x 0.07550 0.75346 -0.67796 v5,v5c,v5x 0.07550 0.75346 -0.67796 ------- FeSe.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5675 E(BOTTOM)= -3.605 E(TOP)= -3.530 LOCAL ORBITAL :E2_0001: E( 2)= 0.2350 E(BOTTOM)= -0.010 E(TOP)= 0.480 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Se :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= 0.3000 APW+lo :E2_0002: E( 2)= -3.1250 E(BOTTOM)= -3.160 E(TOP)= -3.090 LOCAL ORBITAL :E0_0002: E( 0)= -1.0100 E(BOTTOM)= -1.550 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 551LOs: 54 RKM= 7.99 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5715235 -3.5715235 -3.5630542 -3.5630542 -3.5595377 :EIG00006: -3.5576577 -3.1217902 -3.1217308 -3.1212763 -3.1212553 :EIG00011: -3.1208951 -3.1208951 -3.1208473 -3.1208473 -3.1201938 :EIG00016: -3.1201505 -0.6606439 -0.5692279 -0.0391945 0.0780073 :EIG00021: 0.0946944 0.0946944 0.1503306 0.1592877 0.1592877 :EIG00026: 0.2835566 0.2864761 0.3283398 0.3441412 0.3441412 :EIG00031: 0.3773994 0.4275691 0.5277358 0.5277358 0.5881769 :EIG00036: 0.7358465 0.7979590 0.8920798 0.8920798 0.9149664 :EIG00041: 1.2867432 1.3448814 1.3578245 1.3700171 1.3754994 :EIG00046: 1.3789459 1.3789459 1.4300742 1.4678240 1.4678240 :EIG00051: 1.5871206 1.5871206 1.6773874 1.7094141 1.8902596 :EIG00056: 1.9661228 ******************************************************** :KPT : NUMBER OF K-POINTS: 819 ------- FeSe.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00022: 22 0.082008 0.146845 2.00000000 :BAN00023: 23 0.100390 0.157645 2.00000000 :BAN00024: 24 0.121149 0.179252 2.00000000 :BAN00025: 25 0.156324 0.239811 2.00000000 :BAN00026: 26 0.201193 0.287347 2.00000000 :BAN00027: 27 0.222251 0.299913 2.00000000 :BAN00028: 28 0.224410 0.328340 2.00000000 :BAN00029: 29 0.268019 0.358095 1.92524860 :BAN00030: 30 0.268019 0.358095 1.86117506 :BAN00031: 31 0.305474 0.453799 0.11776234 :BAN00032: 32 0.305738 0.455035 0.09582435 :BAN00033: 33 0.392161 0.527736 0.00000000 :BAN00034: 34 0.392161 0.527736 0.00000000 :BAN00035: 35 0.588177 0.851663 0.00000000 :BAN00036: 36 0.694991 0.862286 0.00000000 :BAN00037: 37 0.771297 0.970627 0.00000000 Energy to separate low and high energystates: -0.08919 :NLDA : NUMBER OF ELECTRONS = 60.000 :FLDA : F E R M I - ENERGY = 0.82873 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 60.000 :FER : F E R M I - ENERGY = 0.42212 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.046513 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3852 6.4397 6.1773 0.0345 2.1285 4.3112 0.0000 1.3634 1.2215 1.2395 2.3530 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0625 -0.6212 6.0476 -3.5346 0.0564 -0.6157 0.0065 -0.7518 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3227 0.0520 0.3921 0.1026 6.1209 0.2521 0.0281 0.1455 :VZZ001: EFG INSIDE SPHERE 1 = 0.308628 UP TO R = 2.38000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.645797 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.4031 2.186210.0434 0.0107 0.7440 1.4422 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: 1.2990 -0.5904 0.0147 -0.6848 9.9819 -3.1210 0.0002 -2.7256 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.1041 0.0793 2.1715 0.0998 0.0616 0.2120 0.0105 0.2509 :VZZ002: EFG INSIDE SPHERE 2 = -4.165929 UP TO R = 2.11000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 60.000000 :SUM : SUM OF EIGENVALUES = -103.142504100 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.0154603783 = 26.157119346 sum_i Sigma_oo(i)*n(i)/2= 81.8108613489 *n/2= 81.8305261635 :EORB -0.707801677408 ------- FeSe.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.460830947 Ry :2S 001: 2S -59.385831398 Ry :2PP001: 2P* -51.087902534 Ry :2P 001: 2P -50.170492764 Ry :3S 001: 3S -6.057749857 Ry 2.ATOM Se 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 1416.823 0.000 0.000 -1416.823 :1S 002: 1S -918.025093864 Ry :2S 002: 2S -117.290875265 Ry :2PP002: 2P* -105.138441955 Ry :2P 002: 2P -102.069064384 Ry :3S 002: 3S -14.904258482 Ry :3PP002: 3P* -10.748962953 Ry :3P 002: 3P -10.317415707 Ry ------- FeSe.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.824871 0.000000 14883.056305 14888.881176 :RTO002: 2 54.268028 0.000000 39112.289047 39166.557075 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 6.6153381 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0455802 :NTO002: TOTAL CHARGE IN SPHERE 2 = 31.6453992 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 120.00000 119.99730 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 6.6184768 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0444226 :OTO002: TOTAL CHARGE IN SPHERE 2 = 31.6463390 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 120.00000 120.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0009821 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0008517 :DIS : CHARGE DISTANCE ( 0.0009821 for atom 1 spin 1) 0.0009169 :BIG check (qbig,qrms,qtot) 0.327D-03 0.650D-03 0.917D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 8.77493 DISTAN 0.0001968 :CHARG: CLM CHARGE TOTAL 3.20592 DISTAN 0.0002778 :REDuction and DMIX in Broyd: 1.0982 0.2000 :INFO : Dynamic rescale 0.373D+01 :INFO : Number of Memory Steps 8 Skipping 201 :INFO : Reduction 1.0241 Expected 0.2214 Next 0.1318 All 1.0391 :INFO : Bounds 0.517D-01 0.200D+00 0.759D+00 0.517D-01 :DIRM : MEMORY 8/8 RESCALE 3.734 RED 1.024 PRED 0.221 NEXT 0.132 :INFO : DMIXM and Projections 0.517D-01 0.132D+00 :DIRP : |BROYD|= 0.120D-02 |PRATT|= 0.219D-03 ANGLE= 93.4 DEGREES :DIRB : |BROYD|= 0.474D-02 |PRATT|= 0.880D-03 ANGLE= 136.7 DEGREES MSEC1 MIXING SCHEME WITH 0.052 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 6.6183947 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0444098 :CTO002: TOTAL CHARGE IN SPHERE 2 = 31.6463929 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 120.00000 120.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14812.664336 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 369.613 0.000 0.000 369.613 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 369.613 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 369.613000000 partial forces ------- FeSe.scf0 -------- --------- :ITE726:726. ITERATION --------- :NATO : 2 INDEPENDEND AND 4 TOTAL ATOMS IN UNITCELL SUBSTANCE: FeSe LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.12881 7.12881 10.43450 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 530.28024 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 80 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.31307E+00 :EFG001: EFG = 0.48750 *10**21 V / m**2 V20 TOT/SRF= 0.42219 -0.05149 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.24375 0.00000 0.00000 -0.24375 0.00000 0.00000 0.00000 -0.24375 0.00000 0.00000 -0.24375 0.00000 0.00000 0.00000 0.48750 0.00000 0.00000 0.48750 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 Se VCOUL-ZERO = 0.13079E+00 :EFG002: EFG = -4.04941 *10**21 V / m**2 V20 TOT/SRF= -3.50689 0.01037 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 2.02470 0.00000 0.00000 2.02470 0.00000 0.00000 0.00000 2.02470 0.00000 0.00000 2.02470 0.00000 0.00000 0.00000 -4.04941 0.00000 0.00000 -4.04941 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 1790.045 0.000 0.000 1790.045 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.5503871E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.5503871E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4443285E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4443285E-03 :DEN : DENSITY INTEGRALS = -6223.964421 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.65974 0.65261 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.42755 -0.65974 -0.76781 v5,v5c,v5x 0.17334 0.65261 -0.47927 :VZERY:v0,v0c,v0x -0.69294 0.00000 -0.69294 v5,v5c,v5x -0.69294 0.00000 -0.69294 :VZERX:v0,v0c,v0x 0.07551 0.75346 -0.67795 v5,v5c,v5x 0.07551 0.75346 -0.67795 ------- FeSe.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5675 E(BOTTOM)= -3.605 E(TOP)= -3.530 LOCAL ORBITAL :E2_0001: E( 2)= 0.2350 E(BOTTOM)= -0.010 E(TOP)= 0.480 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Se :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= 0.3000 APW+lo :E2_0002: E( 2)= -3.1250 E(BOTTOM)= -3.160 E(TOP)= -3.090 LOCAL ORBITAL :E0_0002: E( 0)= -1.0100 E(BOTTOM)= -1.550 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 551LOs: 54 RKM= 7.99 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5714775 -3.5714775 -3.5630075 -3.5630075 -3.5596451 :EIG00006: -3.5577651 -3.1217302 -3.1216708 -3.1212164 -3.1211954 :EIG00011: -3.1208316 -3.1208316 -3.1207838 -3.1207838 -3.1201293 :EIG00016: -3.1200860 -0.6606368 -0.5692156 -0.0391930 0.0780265 :EIG00021: 0.0946638 0.0946638 0.1503496 0.1592792 0.1592792 :EIG00026: 0.2834917 0.2864339 0.3283911 0.3441070 0.3441070 :EIG00031: 0.3774455 0.4276132 0.5277388 0.5277388 0.5881706 :EIG00036: 0.7358600 0.7979374 0.8920868 0.8920868 0.9149491 :EIG00041: 1.2867761 1.3449020 1.3578390 1.3700419 1.3755144 :EIG00046: 1.3789150 1.3789150 1.4300685 1.4678491 1.4678491 :EIG00051: 1.5871532 1.5871532 1.6773917 1.7094042 1.8902672 :EIG00056: 1.9661474 ******************************************************** :KPT : NUMBER OF K-POINTS: 819 ------- FeSe.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00022: 22 0.081983 0.146855 2.00000000 :BAN00023: 23 0.100370 0.157662 2.00000000 :BAN00024: 24 0.121134 0.179234 2.00000000 :BAN00025: 25 0.156341 0.239811 2.00000000 :BAN00026: 26 0.201164 0.287280 2.00000000 :BAN00027: 27 0.222246 0.299888 2.00000000 :BAN00028: 28 0.224363 0.328391 2.00000000 :BAN00029: 29 0.267975 0.358061 1.92532342 :BAN00030: 30 0.267975 0.358061 1.86124466 :BAN00031: 31 0.305425 0.453812 0.11770033 :BAN00032: 32 0.305690 0.455048 0.09573159 :BAN00033: 33 0.392153 0.527739 0.00000000 :BAN00034: 34 0.392153 0.527739 0.00000000 :BAN00035: 35 0.588171 0.851647 0.00000000 :BAN00036: 36 0.694992 0.862305 0.00000000 :BAN00037: 37 0.771323 0.970638 0.00000000 Energy to separate low and high energystates: -0.08919 :NLDA : NUMBER OF ELECTRONS = 60.000 :FLDA : F E R M I - ENERGY = 0.82872 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 60.000 :FER : F E R M I - ENERGY = 0.42212 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.046777 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3852 6.4398 6.1775 0.0345 2.1285 4.3112 0.0000 1.3637 1.2210 1.2392 2.3536 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0625 -0.6212 6.0476 -3.5346 0.0564 -0.6157 0.0065 -0.7518 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3227 0.0520 0.3922 0.1026 6.1211 0.2521 0.0281 0.1455 :VZZ001: EFG INSIDE SPHERE 1 = 0.262721 UP TO R = 2.38000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.645603 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.4031 2.186010.0434 0.0107 0.7440 1.4421 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: 1.2989 -0.5904 0.0147 -0.6847 9.9819 -3.1209 0.0002 -2.7256 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.1041 0.0793 2.1713 0.0998 0.0616 0.2120 0.0105 0.2509 :VZZ002: EFG INSIDE SPHERE 2 = -4.162125 UP TO R = 2.11000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 60.000000 :SUM : SUM OF EIGENVALUES = -103.141503913 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.0154603783 = 26.157119346 sum_i Sigma_oo(i)*n(i)/2= 81.8108613489 *n/2= 81.8305261635 :EORB -0.707801677408 ------- FeSe.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.460697422 Ry :2S 001: 2S -59.385740095 Ry :2PP001: 2P* -51.087804443 Ry :2P 001: 2P -50.170395286 Ry :3S 001: 3S -6.057750558 Ry 2.ATOM Se 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 1418.907 0.000 0.000 -1418.907 :1S 002: 1S -918.024992398 Ry :2S 002: 2S -117.290789006 Ry :2PP002: 2P* -105.138353249 Ry :2P 002: 2P -102.068976021 Ry :3S 002: 3S -14.904194631 Ry :3PP002: 3P* -10.748899206 Ry :3P 002: 3P -10.317352378 Ry ------- FeSe.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.825545 0.000000 14883.054220 14888.879765 :RTO002: 2 54.267905 0.000000 39112.288334 39166.556240 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 6.6151964 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0458444 :NTO002: TOTAL CHARGE IN SPHERE 2 = 31.6452058 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 120.00000 119.99730 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 6.6183947 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0444098 :OTO002: TOTAL CHARGE IN SPHERE 2 = 31.6463929 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 120.00000 120.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0012651 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0010629 :DIS : CHARGE DISTANCE ( 0.0012651 for atom 1 spin 1) 0.0011640 :BIG check (qbig,qrms,qtot) 0.422D-03 0.826D-03 0.116D-02 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 8.77561 DISTAN 0.0002255 :CHARG: CLM CHARGE TOTAL 3.20593 DISTAN 0.0003838 :REDuction and DMIX in Broyd: 1.0977 0.2000 :INFO : Dynamic rescale 0.369D+01 :INFO : Number of Memory Steps 8 Skipping 202 :INFO : Reduction 1.2691 Expected 0.1318 Next 0.0925 All 1.3684 :INFO : Bounds 0.378D-01 0.200D+00 0.108D+01 0.378D-01 :DIRM : MEMORY 8/8 RESCALE 3.692 RED 1.269 PRED 0.132 NEXT 0.092 :INFO : DMIXM and Projections 0.378D-01 0.925D-01 :DIRP : |BROYD|= 0.192D-03 |PRATT|= 0.181D-03 ANGLE= 135.9 DEGREES :DIRB : |BROYD|= 0.916D-03 |PRATT|= 0.879D-03 ANGLE= 153.5 DEGREES MSEC1 MIXING SCHEME WITH 0.038 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 6.6183798 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0443965 :CTO002: TOTAL CHARGE IN SPHERE 2 = 31.6464136 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 120.00000 120.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14812.664400 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 371.138 0.000 0.000 371.138 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 0.000 371.138 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 371.138000000 partial forces ------- FeSe.scf0 -------- --------- :ITE727:727. ITERATION --------- :NATO : 2 INDEPENDEND AND 4 TOTAL ATOMS IN UNITCELL SUBSTANCE: FeSe LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.12881 7.12881 10.43450 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 530.28024 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 80 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.31306E+00 :EFG001: EFG = 0.49661 *10**21 V / m**2 V20 TOT/SRF= 0.43007 -0.05150 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.24830 0.00000 0.00000 -0.24830 0.00000 0.00000 0.00000 -0.24830 0.00000 0.00000 -0.24830 0.00000 0.00000 0.00000 0.49661 0.00000 0.00000 0.49661 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 Se VCOUL-ZERO = 0.13080E+00 :EFG002: EFG = -4.04818 *10**21 V / m**2 V20 TOT/SRF= -3.50583 0.01037 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 2.02409 0.00000 0.00000 2.02409 0.00000 0.00000 0.00000 2.02409 0.00000 0.00000 2.02409 0.00000 0.00000 0.00000 -4.04818 0.00000 0.00000 -4.04818 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 1790.248 0.000 0.000 1790.248 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.5504007E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.5504007E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4443942E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4443942E-03 :DEN : DENSITY INTEGRALS = -6223.965513 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.65975 0.65262 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.42756 -0.65975 -0.76781 v5,v5c,v5x 0.17335 0.65262 -0.47927 :VZERY:v0,v0c,v0x -0.69294 0.00000 -0.69294 v5,v5c,v5x -0.69294 0.00000 -0.69294 :VZERX:v0,v0c,v0x 0.07551 0.75346 -0.67795 v5,v5c,v5x 0.07551 0.75346 -0.67795 ------- FeSe.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5675 E(BOTTOM)= -3.605 E(TOP)= -3.530 LOCAL ORBITAL :E2_0001: E( 2)= 0.2350 E(BOTTOM)= -0.010 E(TOP)= 0.480 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Se :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= 0.3000 APW+lo :E2_0002: E( 2)= -3.1250 E(BOTTOM)= -3.160 E(TOP)= -3.090 LOCAL ORBITAL :E0_0002: E( 0)= -1.0100 E(BOTTOM)= -1.550 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 551LOs: 54 RKM= 7.99 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5714668 -3.5714668 -3.5629968 -3.5629968 -3.5596711 :EIG00006: -3.5577912 -3.1217157 -3.1216563 -3.1212019 -3.1211809 :EIG00011: -3.1208173 -3.1208173 -3.1207695 -3.1207695 -3.1201150 :EIG00016: -3.1200717 -0.6606324 -0.5692098 -0.0391922 0.0780332 :EIG00021: 0.0946587 0.0946587 0.1503569 0.1592793 0.1592793 :EIG00026: 0.2834760 0.2864224 0.3284042 0.3440994 0.3440994 :EIG00031: 0.3774574 0.4276204 0.5277392 0.5277392 0.5881713 :EIG00036: 0.7358651 0.7979322 0.8920893 0.8920893 0.9149447 :EIG00041: 1.2867803 1.3449042 1.3578426 1.3700467 1.3755162 :EIG00046: 1.3789113 1.3789113 1.4300689 1.4678534 1.4678534 :EIG00051: 1.5871583 1.5871583 1.6773921 1.7094026 1.8902699 :EIG00056: 1.9661522 ******************************************************** :KPT : NUMBER OF K-POINTS: 819 ------- FeSe.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00022: 22 0.081979 0.146859 2.00000000 :BAN00023: 23 0.100367 0.157669 2.00000000 :BAN00024: 24 0.121133 0.179232 2.00000000 :BAN00025: 25 0.156348 0.239813 2.00000000 :BAN00026: 26 0.201158 0.287264 2.00000000 :BAN00027: 27 0.222248 0.299879 2.00000000 :BAN00028: 28 0.224354 0.328404 2.00000000 :BAN00029: 29 0.267966 0.358054 1.92534213 :BAN00030: 30 0.267966 0.358054 1.86125778 :BAN00031: 31 0.305415 0.453814 0.11768877 :BAN00032: 32 0.305679 0.455050 0.09571132 :BAN00033: 33 0.392151 0.527739 0.00000000 :BAN00034: 34 0.392151 0.527739 0.00000000 :BAN00035: 35 0.588171 0.851646 0.00000000 :BAN00036: 36 0.694991 0.862308 0.00000000 :BAN00037: 37 0.771327 0.970640 0.00000000 Energy to separate low and high energystates: -0.08919 :NLDA : NUMBER OF ELECTRONS = 60.000 :FLDA : F E R M I - ENERGY = 0.82872 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 60.000 :FER : F E R M I - ENERGY = 0.42212 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.046832 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3852 6.4398 6.1776 0.0345 2.1285 4.3112 0.0000 1.3638 1.2209 1.2391 2.3537 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0625 -0.6212 6.0476 -3.5346 0.0564 -0.6157 0.0065 -0.7518 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3227 0.0520 0.3922 0.1026 6.1211 0.2521 0.0281 0.1455 :VZZ001: EFG INSIDE SPHERE 1 = 0.251857 UP TO R = 2.38000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.645559 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.4031 2.186010.0434 0.0107 0.7440 1.4420 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: 1.2989 -0.5904 0.0147 -0.6847 9.9819 -3.1209 0.0002 -2.7255 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.1041 0.0793 2.1712 0.0998 0.0616 0.2120 0.0105 0.2508 :VZZ002: EFG INSIDE SPHERE 2 = -4.161766 UP TO R = 2.11000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 60.000000 :SUM : SUM OF EIGENVALUES = -103.141239595 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.0154603783 = 26.157119346 sum_i Sigma_oo(i)*n(i)/2= 81.8108613489 *n/2= 81.8305261635 :EORB -0.707801677408 ------- FeSe.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.460680390 Ry :2S 001: 2S -59.385727152 Ry :2PP001: 2P* -51.087790757 Ry :2P 001: 2P -50.170381669 Ry :3S 001: 3S -6.057751399 Ry 2.ATOM Se 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 1419.009 0.000 0.000 -1419.009 :1S 002: 1S -918.024976414 Ry :2S 002: 2S -117.290774355 Ry :2PP002: 2P* -105.138338454 Ry :2P 002: 2P -102.068961246 Ry :3S 002: 3S -14.904179948 Ry :3PP002: 3P* -10.748884551 Ry :3P 002: 3P -10.317337731 Ry ------- FeSe.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.825666 0.000000 14883.053923 14888.879588 :RTO002: 2 54.267746 0.000000 39112.288300 39166.556046 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 6.6151752 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0458990 :NTO002: TOTAL CHARGE IN SPHERE 2 = 31.6451618 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 120.00000 119.99730 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 6.6183798 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0443965 :OTO002: TOTAL CHARGE IN SPHERE 2 = 31.6464136 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 120.00000 120.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0013259 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0011198 :DIS : CHARGE DISTANCE ( 0.0013259 for atom 1 spin 1) 0.0012228 :BIG check (qbig,qrms,qtot) 0.442D-03 0.868D-03 0.122D-02 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 8.77570 DISTAN 0.0002369 :CHARG: CLM CHARGE TOTAL 3.20593 DISTAN 0.0004072 :REDuction and DMIX in Broyd: 1.0976 0.2000 :INFO : Dynamic rescale 0.365D+01 :INFO : Number of Memory Steps 8 Skipping 203 :INFO : Reduction 1.0557 Expected 0.0925 Next 0.0873 All 1.0604 :INFO : Bounds 0.357D-01 0.200D+00 0.114D+01 0.357D-01 :DIRM : MEMORY 8/8 RESCALE 3.654 RED 1.056 PRED 0.092 NEXT 0.087 :INFO : DMIXM and Projections 0.357D-01 0.873D-01 :DIRP : |BROYD|= 0.125D-03 |PRATT|= 0.178D-03 ANGLE= 30.5 DEGREES :DIRB : |BROYD|= 0.589D-03 |PRATT|= 0.879D-03 ANGLE= 21.6 DEGREES MSEC1 MIXING SCHEME WITH 0.036 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 6.6183891 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0444091 :CTO002: TOTAL CHARGE IN SPHERE 2 = 31.6463964 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 120.00000 120.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14812.664413 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 371.239 0.000 0.000 371.239 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 0.000 371.239 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 371.239000000 partial forces ------- FeSe.scf0 -------- --------- :ITE728:728. ITERATION --------- :NATO : 2 INDEPENDEND AND 4 TOTAL ATOMS IN UNITCELL SUBSTANCE: FeSe LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.12881 7.12881 10.43450 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 530.28024 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 80 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.31307E+00 :EFG001: EFG = 0.49045 *10**21 V / m**2 V20 TOT/SRF= 0.42474 -0.05150 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.24522 0.00000 0.00000 -0.24522 0.00000 0.00000 0.00000 -0.24522 0.00000 0.00000 -0.24522 0.00000 0.00000 0.00000 0.49045 0.00000 0.00000 0.49045 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 Se VCOUL-ZERO = 0.13079E+00 :EFG002: EFG = -4.04994 *10**21 V / m**2 V20 TOT/SRF= -3.50735 0.01037 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 2.02497 0.00000 0.00000 2.02497 0.00000 0.00000 0.00000 2.02497 0.00000 0.00000 2.02497 0.00000 0.00000 0.00000 -4.04994 0.00000 0.00000 -4.04994 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 1790.287 0.000 0.000 1790.287 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.5503983E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.5503983E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4443620E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4443620E-03 :DEN : DENSITY INTEGRALS = -6223.964853 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.65975 0.65262 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.42756 -0.65975 -0.76781 v5,v5c,v5x 0.17335 0.65262 -0.47927 :VZERY:v0,v0c,v0x -0.69294 0.00000 -0.69294 v5,v5c,v5x -0.69294 0.00000 -0.69294 :VZERX:v0,v0c,v0x 0.07551 0.75346 -0.67795 v5,v5c,v5x 0.07551 0.75346 -0.67795 ------- FeSe.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5675 E(BOTTOM)= -3.605 E(TOP)= -3.530 LOCAL ORBITAL :E2_0001: E( 2)= 0.2350 E(BOTTOM)= -0.010 E(TOP)= 0.480 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Se :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= 0.3000 APW+lo :E2_0002: E( 2)= -3.1250 E(BOTTOM)= -3.160 E(TOP)= -3.090 LOCAL ORBITAL :E0_0002: E( 0)= -1.0100 E(BOTTOM)= -1.550 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 551LOs: 54 RKM= 7.99 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5714738 -3.5714738 -3.5630038 -3.5630038 -3.5596523 :EIG00006: -3.5577723 -3.1217261 -3.1216666 -3.1212123 -3.1211913 :EIG00011: -3.1208273 -3.1208273 -3.1207794 -3.1207794 -3.1201249 :EIG00016: -3.1200816 -0.6606363 -0.5692147 -0.0391928 0.0780282 :EIG00021: 0.0946619 0.0946619 0.1503514 0.1592787 0.1592787 :EIG00026: 0.2834874 0.2864311 0.3283952 0.3441049 0.3441049 :EIG00031: 0.3774492 0.4276162 0.5277391 0.5277391 0.5881702 :EIG00036: 0.7358612 0.7979360 0.8920874 0.8920874 0.9149478 :EIG00041: 1.2867783 1.3449034 1.3578400 1.3700435 1.3755154 :EIG00046: 1.3789131 1.3789131 1.4300681 1.4678508 1.4678508 :EIG00051: 1.5871553 1.5871553 1.6773920 1.7094036 1.8902678 :EIG00056: 1.9661492 ******************************************************** :KPT : NUMBER OF K-POINTS: 819 ------- FeSe.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00022: 22 0.081982 0.146855 2.00000000 :BAN00023: 23 0.100369 0.157664 2.00000000 :BAN00024: 24 0.121133 0.179233 2.00000000 :BAN00025: 25 0.156343 0.239811 2.00000000 :BAN00026: 26 0.201162 0.287276 2.00000000 :BAN00027: 27 0.222246 0.299886 2.00000000 :BAN00028: 28 0.224360 0.328395 2.00000000 :BAN00029: 29 0.267973 0.358059 1.92532903 :BAN00030: 30 0.267973 0.358059 1.86124932 :BAN00031: 31 0.305422 0.453813 0.11769629 :BAN00032: 32 0.305687 0.455049 0.09572536 :BAN00033: 33 0.392153 0.527739 0.00000000 :BAN00034: 34 0.392153 0.527739 0.00000000 :BAN00035: 35 0.588170 0.851646 0.00000000 :BAN00036: 36 0.694992 0.862307 0.00000000 :BAN00037: 37 0.771325 0.970638 0.00000000 Energy to separate low and high energystates: -0.08919 :NLDA : NUMBER OF ELECTRONS = 60.000 :FLDA : F E R M I - ENERGY = 0.82872 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 60.000 :FER : F E R M I - ENERGY = 0.42212 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.046793 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3852 6.4398 6.1775 0.0345 2.1285 4.3112 0.0000 1.3637 1.2210 1.2392 2.3536 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0625 -0.6212 6.0476 -3.5346 0.0564 -0.6157 0.0065 -0.7518 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3227 0.0520 0.3922 0.1026 6.1211 0.2521 0.0281 0.1455 :VZZ001: EFG INSIDE SPHERE 1 = 0.259458 UP TO R = 2.38000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.645591 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.4031 2.186010.0434 0.0107 0.7440 1.4421 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: 1.2989 -0.5904 0.0147 -0.6847 9.9819 -3.1209 0.0002 -2.7256 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.1041 0.0793 2.1713 0.0998 0.0616 0.2120 0.0105 0.2509 :VZZ002: EFG INSIDE SPHERE 2 = -4.161882 UP TO R = 2.11000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 60.000000 :SUM : SUM OF EIGENVALUES = -103.141425438 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.0154603783 = 26.157119346 sum_i Sigma_oo(i)*n(i)/2= 81.8108613489 *n/2= 81.8305261635 :EORB -0.707801677408 ------- FeSe.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.460687623 Ry :2S 001: 2S -59.385733291 Ry :2PP001: 2P* -51.087797161 Ry :2P 001: 2P -50.170388048 Ry :3S 001: 3S -6.057750188 Ry 2.ATOM Se 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 1419.047 0.000 0.000 -1419.047 :1S 002: 1S -918.024985396 Ry :2S 002: 2S -117.290783010 Ry :2PP002: 2P* -105.138347088 Ry :2P 002: 2P -102.068969883 Ry :3S 002: 3S -14.904190270 Ry :3PP002: 3P* -10.748894854 Ry :3P 002: 3P -10.317348056 Ry ------- FeSe.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.825588 0.000000 14883.054071 14888.879659 :RTO002: 2 54.267896 0.000000 39112.288280 39166.556176 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 6.6151888 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0458602 :NTO002: TOTAL CHARGE IN SPHERE 2 = 31.6451938 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 120.00000 119.99730 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 6.6183891 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0444091 :OTO002: TOTAL CHARGE IN SPHERE 2 = 31.6463964 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 120.00000 120.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0012840 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0010761 :DIS : CHARGE DISTANCE ( 0.0012840 for atom 1 spin 1) 0.0011801 :BIG check (qbig,qrms,qtot) 0.428D-03 0.838D-03 0.118D-02 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 8.77566 DISTAN 0.0002282 :CHARG: CLM CHARGE TOTAL 3.20593 DISTAN 0.0003914 :REDuction and DMIX in Broyd: 1.0976 0.2000 :INFO : Dynamic rescale 0.362D+01 :INFO : Number of Memory Steps 8 Skipping 204 :INFO : Reduction 0.9624 Expected 0.0873 Next 0.0894 All 0.9614 :INFO : Bounds 0.371D-01 0.200D+00 0.112D+01 0.371D-01 :DIRM : MEMORY 8/8 RESCALE 3.616 RED 0.962 PRED 0.087 NEXT 0.089 :INFO : DMIXM and Projections 0.371D-01 0.894D-01 :DIRP : |BROYD|= 0.952D-04 |PRATT|= 0.176D-03 ANGLE= 141.5 DEGREES :DIRB : |BROYD|= 0.469D-03 |PRATT|= 0.878D-03 ANGLE= 155.5 DEGREES MSEC1 MIXING SCHEME WITH 0.037 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 6.6183832 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0444001 :CTO002: TOTAL CHARGE IN SPHERE 2 = 31.6464083 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 120.00000 120.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14812.664404 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 371.240 0.000 0.000 371.240 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 0.000 371.240 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 371.240000000 partial forces ------- FeSe.scf0 -------- --------- :ITE729:729. ITERATION --------- :NATO : 2 INDEPENDEND AND 4 TOTAL ATOMS IN UNITCELL SUBSTANCE: FeSe LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.12881 7.12881 10.43450 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 530.28024 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 80 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.31306E+00 :EFG001: EFG = 0.49489 *10**21 V / m**2 V20 TOT/SRF= 0.42859 -0.05150 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.24745 0.00000 0.00000 -0.24745 0.00000 0.00000 0.00000 -0.24745 0.00000 0.00000 -0.24745 0.00000 0.00000 0.00000 0.49489 0.00000 0.00000 0.49489 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 Se VCOUL-ZERO = 0.13079E+00 :EFG002: EFG = -4.04935 *10**21 V / m**2 V20 TOT/SRF= -3.50684 0.01037 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 2.02468 0.00000 0.00000 2.02468 0.00000 0.00000 0.00000 2.02468 0.00000 0.00000 2.02468 0.00000 0.00000 0.00000 -4.04935 0.00000 0.00000 -4.04935 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 1790.340 0.000 0.000 1790.340 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.5504025E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.5504025E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4443911E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4443911E-03 :DEN : DENSITY INTEGRALS = -6223.965193 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.65975 0.65262 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.42756 -0.65975 -0.76781 v5,v5c,v5x 0.17335 0.65262 -0.47927 :VZERY:v0,v0c,v0x -0.69294 0.00000 -0.69294 v5,v5c,v5x -0.69294 0.00000 -0.69294 :VZERX:v0,v0c,v0x 0.07551 0.75346 -0.67795 v5,v5c,v5x 0.07551 0.75346 -0.67795 ------- FeSe.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5675 E(BOTTOM)= -3.605 E(TOP)= -3.530 LOCAL ORBITAL :E2_0001: E( 2)= 0.2350 E(BOTTOM)= -0.010 E(TOP)= 0.480 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Se :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= 0.3000 APW+lo :E2_0002: E( 2)= -3.1250 E(BOTTOM)= -3.160 E(TOP)= -3.090 LOCAL ORBITAL :E0_0002: E( 0)= -1.0100 E(BOTTOM)= -1.550 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 551LOs: 54 RKM= 7.99 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5714697 -3.5714697 -3.5629997 -3.5629997 -3.5596673 :EIG00006: -3.5577874 -3.1217199 -3.1216604 -3.1212061 -3.1211851 :EIG00011: -3.1208212 -3.1208212 -3.1207734 -3.1207734 -3.1201189 :EIG00016: -3.1200756 -0.6606340 -0.5692117 -0.0391929 0.0780308 :EIG00021: 0.0946586 0.0946586 0.1503539 0.1592785 0.1592785 :EIG00026: 0.2834782 0.2864241 0.3284006 0.3440999 0.3440999 :EIG00031: 0.3774540 0.4276196 0.5277388 0.5277388 0.5881705 :EIG00036: 0.7358633 0.7979329 0.8920883 0.8920883 0.9149455 :EIG00041: 1.2867801 1.3449044 1.3578418 1.3700459 1.3755161 :EIG00046: 1.3789107 1.3789107 1.4300682 1.4678530 1.4678530 :EIG00051: 1.5871578 1.5871578 1.6773921 1.7094025 1.8902690 :EIG00056: 1.9661511 ******************************************************** :KPT : NUMBER OF K-POINTS: 819 ------- FeSe.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00022: 22 0.081979 0.146857 2.00000000 :BAN00023: 23 0.100366 0.157666 2.00000000 :BAN00024: 24 0.121132 0.179232 2.00000000 :BAN00025: 25 0.156345 0.239811 2.00000000 :BAN00026: 26 0.201158 0.287266 2.00000000 :BAN00027: 27 0.222246 0.299881 2.00000000 :BAN00028: 28 0.224355 0.328401 2.00000000 :BAN00029: 29 0.267967 0.358054 1.92533838 :BAN00030: 30 0.267967 0.358054 1.86125732 :BAN00031: 31 0.305416 0.453813 0.11768986 :BAN00032: 32 0.305680 0.455049 0.09571444 :BAN00033: 33 0.392151 0.527739 0.00000000 :BAN00034: 34 0.392151 0.527739 0.00000000 :BAN00035: 35 0.588170 0.851645 0.00000000 :BAN00036: 36 0.694991 0.862308 0.00000000 :BAN00037: 37 0.771327 0.970639 0.00000000 Energy to separate low and high energystates: -0.08919 :NLDA : NUMBER OF ELECTRONS = 60.000 :FLDA : F E R M I - ENERGY = 0.82872 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 60.000 :FER : F E R M I - ENERGY = 0.42212 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.046829 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3852 6.4398 6.1776 0.0345 2.1285 4.3112 0.0000 1.3638 1.2210 1.2391 2.3537 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0625 -0.6212 6.0476 -3.5346 0.0564 -0.6157 0.0065 -0.7518 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3227 0.0520 0.3922 0.1026 6.1211 0.2521 0.0281 0.1455 :VZZ001: EFG INSIDE SPHERE 1 = 0.253816 UP TO R = 2.38000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.645565 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.4031 2.186010.0434 0.0107 0.7440 1.4420 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: 1.2989 -0.5904 0.0147 -0.6847 9.9819 -3.1209 0.0002 -2.7255 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.1041 0.0793 2.1712 0.0998 0.0616 0.2120 0.0105 0.2508 :VZZ002: EFG INSIDE SPHERE 2 = -4.161700 UP TO R = 2.11000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 60.000000 :SUM : SUM OF EIGENVALUES = -103.141352753 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.0154603783 = 26.157119346 sum_i Sigma_oo(i)*n(i)/2= 81.8108613489 *n/2= 81.8305261635 :EORB -0.707801677408 ------- FeSe.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.460683014 Ry :2S 001: 2S -59.385729423 Ry :2PP001: 2P* -51.087793095 Ry :2P 001: 2P -50.170384001 Ry :3S 001: 3S -6.057752142 Ry 2.ATOM Se 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 1419.064 0.000 0.000 -1419.064 :1S 002: 1S -918.024980823 Ry :2S 002: 2S -117.290778827 Ry :2PP002: 2P* -105.138342919 Ry :2P 002: 2P -102.068965712 Ry :3S 002: 3S -14.904184099 Ry :3PP002: 3P* -10.748888683 Ry :3P 002: 3P -10.317341848 Ry ------- FeSe.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.825656 0.000000 14883.053983 14888.879639 :RTO002: 2 54.267813 0.000000 39112.288338 39166.556150 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 6.6151709 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0458956 :NTO002: TOTAL CHARGE IN SPHERE 2 = 31.6451674 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 120.00000 119.99730 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 6.6183832 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0444001 :OTO002: TOTAL CHARGE IN SPHERE 2 = 31.6464083 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 120.00000 120.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0013190 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0011109 :DIS : CHARGE DISTANCE ( 0.0013190 for atom 1 spin 1) 0.0012150 :BIG check (qbig,qrms,qtot) 0.440D-03 0.862D-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 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 8.77568 DISTAN 0.0002346 :CHARG: CLM CHARGE TOTAL 3.20593 DISTAN 0.0004037 :REDuction and DMIX in Broyd: 1.0976 0.2000 :INFO : Dynamic rescale 0.358D+01 :INFO : Number of Memory Steps 8 Skipping 205 :INFO : Reduction 1.0296 Expected 0.0894 Next 0.0756 All 1.0312 :INFO : Bounds 0.360D-01 0.200D+00 0.132D+01 0.360D-01 :DIRM : MEMORY 8/8 RESCALE 3.581 RED 1.030 PRED 0.089 NEXT 0.076 :INFO : DMIXM and Projections 0.360D-01 0.756D-01 :DIRP : |BROYD|= 0.101D-02 |PRATT|= 0.174D-03 ANGLE= 141.3 DEGREES :DIRB : |BROYD|= 0.503D-02 |PRATT|= 0.878D-03 ANGLE= 155.0 DEGREES MSEC1 MIXING SCHEME WITH 0.036 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 6.6183237 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0443033 :CTO002: TOTAL CHARGE IN SPHERE 2 = 31.6465349 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 120.00000 120.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14812.664412 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 371.276 0.000 0.000 371.276 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 371.276 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 371.276000000 partial forces ------- FeSe.scf0 -------- --------- :ITE730:730. ITERATION --------- :NATO : 2 INDEPENDEND AND 4 TOTAL ATOMS IN UNITCELL SUBSTANCE: FeSe LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.12881 7.12881 10.43450 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 530.28024 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 80 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.31298E+00 :EFG001: EFG = 0.54059 *10**21 V / m**2 V20 TOT/SRF= 0.46816 -0.05156 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.27029 0.00000 0.00000 -0.27029 0.00000 0.00000 0.00000 -0.27029 0.00000 0.00000 -0.27029 0.00000 0.00000 0.00000 0.54059 0.00000 0.00000 0.54059 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 Se VCOUL-ZERO = 0.13083E+00 :EFG002: EFG = -4.04430 *10**21 V / m**2 V20 TOT/SRF= -3.50246 0.01039 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 2.02215 0.00000 0.00000 2.02215 0.00000 0.00000 0.00000 2.02215 0.00000 0.00000 2.02215 0.00000 0.00000 0.00000 -4.04430 0.00000 0.00000 -4.04430 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 1790.702 0.000 0.000 1790.702 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.5504318E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.5504318E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4446851E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4446851E-03 :DEN : DENSITY INTEGRALS = -6223.968109 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.65978 0.65270 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.42758 -0.65978 -0.76781 v5,v5c,v5x 0.17342 0.65270 -0.47928 :VZERY:v0,v0c,v0x -0.69294 0.00000 -0.69294 v5,v5c,v5x -0.69294 0.00000 -0.69294 :VZERX:v0,v0c,v0x 0.07551 0.75346 -0.67795 v5,v5c,v5x 0.07551 0.75346 -0.67795 ------- FeSe.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5675 E(BOTTOM)= -3.605 E(TOP)= -3.530 LOCAL ORBITAL :E2_0001: E( 2)= 0.2350 E(BOTTOM)= -0.010 E(TOP)= 0.480 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Se :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= 0.3000 APW+lo :E2_0002: E( 2)= -3.1250 E(BOTTOM)= -3.160 E(TOP)= -3.090 LOCAL ORBITAL :E0_0002: E( 0)= -1.0100 E(BOTTOM)= -1.550 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 551LOs: 54 RKM= 7.99 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5714214 -3.5714214 -3.5629508 -3.5629508 -3.5598222 :EIG00006: -3.5579423 -3.1216657 -3.1216063 -3.1211521 -3.1211310 :EIG00011: -3.1207692 -3.1207692 -3.1207214 -3.1207214 -3.1200674 :EIG00016: -3.1200241 -0.6606113 -0.5691810 -0.0391956 0.0780588 :EIG00021: 0.0946247 0.0946247 0.1503828 0.1592761 0.1592761 :EIG00026: 0.2833840 0.2863530 0.3284623 0.3440497 0.3440497 :EIG00031: 0.3775088 0.4276540 0.5277368 0.5277368 0.5881722 :EIG00036: 0.7358872 0.7979008 0.8920961 0.8920961 0.9149216 :EIG00041: 1.2867980 1.3449155 1.3578592 1.3700711 1.3755229 :EIG00046: 1.3788854 1.3788854 1.4300688 1.4678761 1.4678761 :EIG00051: 1.5871832 1.5871832 1.6773931 1.7093901 1.8902801 :EIG00056: 1.9661722 ******************************************************** :KPT : NUMBER OF K-POINTS: 819 ------- FeSe.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00022: 22 0.081952 0.146878 2.00000000 :BAN00023: 23 0.100345 0.157692 2.00000000 :BAN00024: 24 0.121121 0.179219 2.00000000 :BAN00025: 25 0.156370 0.239811 2.00000000 :BAN00026: 26 0.201116 0.287170 2.00000000 :BAN00027: 27 0.222244 0.299828 2.00000000 :BAN00028: 28 0.224295 0.328462 2.00000000 :BAN00029: 29 0.267905 0.358007 1.92543973 :BAN00030: 30 0.267905 0.358007 1.86133931 :BAN00031: 31 0.305347 0.453820 0.11762251 :BAN00032: 32 0.305611 0.455055 0.09559845 :BAN00033: 33 0.392132 0.527737 0.00000000 :BAN00034: 34 0.392132 0.527737 0.00000000 :BAN00035: 35 0.588172 0.851635 0.00000000 :BAN00036: 36 0.694985 0.862322 0.00000000 :BAN00037: 37 0.771346 0.970650 0.00000000 Energy to separate low and high energystates: -0.08920 :NLDA : NUMBER OF ELECTRONS = 60.000 :FLDA : F E R M I - ENERGY = 0.82870 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 60.000 :FER : F E R M I - ENERGY = 0.42212 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.047175 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3853 6.4398 6.1778 0.0345 2.1285 4.3113 0.0000 1.3642 1.2204 1.2388 2.3545 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0625 -0.6212 6.0476 -3.5346 0.0565 -0.6156 0.0065 -0.7517 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3228 0.0520 0.3922 0.1026 6.1214 0.2521 0.0281 0.1455 :VZZ001: EFG INSIDE SPHERE 1 = 0.193548 UP TO R = 2.38000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.645299 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.4031 2.185710.0434 0.0107 0.7439 1.4419 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: 1.2989 -0.5903 0.0148 -0.6846 9.9819 -3.1209 0.0002 -2.7252 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.1042 0.0793 2.1710 0.0998 0.0616 0.2119 0.0105 0.2508 :VZZ002: EFG INSIDE SPHERE 2 = -4.160128 UP TO R = 2.11000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 60.000000 :SUM : SUM OF EIGENVALUES = -103.140732347 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.0154603783 = 26.157119346 sum_i Sigma_oo(i)*n(i)/2= 81.8108613489 *n/2= 81.8305261635 :EORB -0.707801677408 ------- FeSe.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.460633454 Ry :2S 001: 2S -59.385682340 Ry :2PP001: 2P* -51.087744561 Ry :2P 001: 2P -50.170335614 Ry :3S 001: 3S -6.057767384 Ry 2.ATOM Se 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 1419.094 0.000 0.000 -1419.094 :1S 002: 1S -918.024955782 Ry :2S 002: 2S -117.290756688 Ry :2PP002: 2P* -105.138321338 Ry :2P 002: 2P -102.068944054 Ry :3S 002: 3S -14.904130972 Ry :3PP002: 3P* -10.748835479 Ry :3P 002: 3P -10.317288010 Ry ------- FeSe.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.826386 0.000000 14883.053251 14888.879636 :RTO002: 2 54.267015 0.000000 39112.289351 39166.556366 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 6.6150106 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0462418 :NTO002: TOTAL CHARGE IN SPHERE 2 = 31.6449012 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 120.00000 119.99730 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 6.6183237 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0443033 :OTO002: TOTAL CHARGE IN SPHERE 2 = 31.6465349 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 120.00000 120.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0017009 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0014739 :DIS : CHARGE DISTANCE ( 0.0017009 for atom 1 spin 1) 0.0015874 :BIG check (qbig,qrms,qtot) 0.567D-03 0.113D-02 0.159D-02 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 8.77588 DISTAN 0.0003030 :CHARG: CLM CHARGE TOTAL 3.20593 DISTAN 0.0005342 :REDuction and DMIX in Broyd: 1.0968 0.2000 :INFO : Dynamic rescale 0.355D+01 :INFO : Number of Memory Steps 8 Skipping 206 :INFO : Reduction 1.3077 Expected 0.0756 Next 0.0654 All 1.3221 :INFO : Bounds 0.272D-01 0.200D+00 0.153D+01 0.272D-01 :DIRM : MEMORY 8/8 RESCALE 3.549 RED 1.308 PRED 0.076 NEXT 0.065 :INFO : DMIXM and Projections 0.272D-01 0.654D-01 :DIRP : |BROYD|= 0.749D-03 |PRATT|= 0.168D-03 ANGLE= 43.5 DEGREES :DIRB : |BROYD|= 0.357D-02 |PRATT|= 0.878D-03 ANGLE= 24.6 DEGREES MSEC1 MIXING SCHEME WITH 0.027 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 6.6183824 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0443641 :CTO002: TOTAL CHARGE IN SPHERE 2 = 31.6464447 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 120.00000 120.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14812.664496 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 371.608 0.000 0.000 371.608 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 371.608 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 371.608000000 partial forces ------- FeSe.scf0 -------- --------- :ITE731:731. ITERATION --------- :NATO : 2 INDEPENDEND AND 4 TOTAL ATOMS IN UNITCELL SUBSTANCE: FeSe LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.12881 7.12881 10.43450 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 530.28024 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 80 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.31305E+00 :EFG001: EFG = 0.50698 *10**21 V / m**2 V20 TOT/SRF= 0.43905 -0.05148 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.25349 0.00000 0.00000 -0.25349 0.00000 0.00000 0.00000 -0.25349 0.00000 0.00000 -0.25349 0.00000 0.00000 0.00000 0.50698 0.00000 0.00000 0.50698 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 Se VCOUL-ZERO = 0.13080E+00 :EFG002: EFG = -4.04179 *10**21 V / m**2 V20 TOT/SRF= -3.50029 0.01038 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 2.02089 0.00000 0.00000 2.02089 0.00000 0.00000 0.00000 2.02089 0.00000 0.00000 2.02089 0.00000 0.00000 0.00000 -4.04179 0.00000 0.00000 -4.04179 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 1789.744 0.000 0.000 1789.744 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.5503386E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.5503386E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4444384E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4444384E-03 :DEN : DENSITY INTEGRALS = -6223.965575 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.65973 0.65263 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.42754 -0.65973 -0.76781 v5,v5c,v5x 0.17336 0.65263 -0.47927 :VZERY:v0,v0c,v0x -0.69294 0.00000 -0.69294 v5,v5c,v5x -0.69294 0.00000 -0.69294 :VZERX:v0,v0c,v0x 0.07551 0.75346 -0.67795 v5,v5c,v5x 0.07551 0.75346 -0.67795 ------- FeSe.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5675 E(BOTTOM)= -3.605 E(TOP)= -3.530 LOCAL ORBITAL :E2_0001: E( 2)= 0.2350 E(BOTTOM)= -0.010 E(TOP)= 0.480 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Se :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= 0.3000 APW+lo :E2_0002: E( 2)= -3.1250 E(BOTTOM)= -3.160 E(TOP)= -3.090 LOCAL ORBITAL :E0_0002: E( 0)= -1.0100 E(BOTTOM)= -1.550 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 551LOs: 54 RKM= 7.99 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5714513 -3.5714513 -3.5629811 -3.5629811 -3.5597085 :EIG00006: -3.5578286 -3.1217091 -3.1216497 -3.1211954 -3.1211743 :EIG00011: -3.1208127 -3.1208127 -3.1207649 -3.1207649 -3.1201110 :EIG00016: -3.1200677 -0.6606264 -0.5692023 -0.0391929 0.0780441 :EIG00021: 0.0946526 0.0946526 0.1503699 0.1592798 0.1592798 :EIG00026: 0.2834537 0.2864039 0.3284248 0.3440889 0.3440889 :EIG00031: 0.3774754 0.4276242 0.5277375 0.5277375 0.5881731 :EIG00036: 0.7358740 0.7979239 0.8920920 0.8920920 0.9149371 :EIG00041: 1.2867799 1.3449041 1.3578458 1.3700505 1.3755163 :EIG00046: 1.3789094 1.3789094 1.4300691 1.4678559 1.4678559 :EIG00051: 1.5871604 1.5871604 1.6773918 1.7093996 1.8902727 :EIG00056: 1.9661562 ******************************************************** :KPT : NUMBER OF K-POINTS: 819 ------- FeSe.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00022: 22 0.081974 0.146865 2.00000000 :BAN00023: 23 0.100364 0.157681 2.00000000 :BAN00024: 24 0.121133 0.179231 2.00000000 :BAN00025: 25 0.156360 0.239817 2.00000000 :BAN00026: 26 0.201150 0.287241 2.00000000 :BAN00027: 27 0.222252 0.299864 2.00000000 :BAN00028: 28 0.224343 0.328425 2.00000000 :BAN00029: 29 0.267954 0.358045 1.92537045 :BAN00030: 30 0.267954 0.358045 1.86127089 :BAN00031: 31 0.305400 0.453815 0.11767491 :BAN00032: 32 0.305665 0.455051 0.09568376 :BAN00033: 33 0.392149 0.527738 0.00000000 :BAN00034: 34 0.392149 0.527738 0.00000000 :BAN00035: 35 0.588173 0.851645 0.00000000 :BAN00036: 36 0.694989 0.862310 0.00000000 :BAN00037: 37 0.771330 0.970643 0.00000000 Energy to separate low and high energystates: -0.08919 :NLDA : NUMBER OF ELECTRONS = 60.000 :FLDA : F E R M I - ENERGY = 0.82872 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 60.000 :FER : F E R M I - ENERGY = 0.42213 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.046885 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3852 6.4398 6.1776 0.0345 2.1285 4.3112 0.0000 1.3639 1.2208 1.2390 2.3539 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0625 -0.6212 6.0476 -3.5346 0.0565 -0.6157 0.0065 -0.7518 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3227 0.0520 0.3922 0.1026 6.1212 0.2521 0.0281 0.1455 :VZZ001: EFG INSIDE SPHERE 1 = 0.236322 UP TO R = 2.38000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.645513 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.4031 2.185910.0434 0.0107 0.7439 1.4420 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: 1.2989 -0.5904 0.0147 -0.6847 9.9819 -3.1209 0.0002 -2.7254 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.1041 0.0793 2.1712 0.0998 0.0616 0.2120 0.0105 0.2508 :VZZ002: EFG INSIDE SPHERE 2 = -4.162107 UP TO R = 2.11000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 60.000000 :SUM : SUM OF EIGENVALUES = -103.141161785 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.0154603783 = 26.157119346 sum_i Sigma_oo(i)*n(i)/2= 81.8108613489 *n/2= 81.8305261635 :EORB -0.707801677408 ------- FeSe.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.460679784 Ry :2S 001: 2S -59.385720972 Ry :2PP001: 2P* -51.087785138 Ry :2P 001: 2P -50.170376006 Ry :3S 001: 3S -6.057752752 Ry 2.ATOM Se 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 1418.662 0.000 0.000 -1418.662 :1S 002: 1S -918.024988132 Ry :2S 002: 2S -117.290783621 Ry :2PP002: 2P* -105.138348427 Ry :2P 002: 2P -102.068971120 Ry :3S 002: 3S -14.904174851 Ry :3PP002: 3P* -10.748879411 Ry :3P 002: 3P -10.317332309 Ry ------- FeSe.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.825782 0.000000 14883.053988 14888.879771 :RTO002: 2 54.267497 0.000000 39112.288745 39166.556242 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 6.6151617 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0459517 :NTO002: TOTAL CHARGE IN SPHERE 2 = 31.6451159 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 120.00000 119.99730 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 6.6183824 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0443641 :OTO002: TOTAL CHARGE IN SPHERE 2 = 31.6464447 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 120.00000 120.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0014047 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0011939 :DIS : CHARGE DISTANCE ( 0.0014047 for atom 1 spin 1) 0.0012993 :BIG check (qbig,qrms,qtot) 0.468D-03 0.922D-03 0.130D-02 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 8.77562 DISTAN 0.0002552 :CHARG: CLM CHARGE TOTAL 3.20593 DISTAN 0.0004397 :REDuction and DMIX in Broyd: 1.0974 0.2000 :INFO : Dynamic rescale 0.406D+01 :INFO : Number of Memory Steps 8 Skipping 207 :INFO : Reduction 0.8327 Expected 0.0654 Next 0.1069 All 0.8241 :INFO : Bounds 0.330D-01 0.200D+00 0.936D+00 0.330D-01 :DIRM : MEMORY 8/8 RESCALE 4.056 RED 0.833 PRED 0.065 NEXT 0.107 :INFO : DMIXM and Projections 0.330D-01 0.107D+00 :DIRP : |BROYD|= 0.386D-02 |PRATT|= 0.197D-03 ANGLE= 30.1 DEGREES :DIRB : |BROYD|= 0.169D-01 |PRATT|= 0.883D-03 ANGLE= 22.6 DEGREES MSEC1 MIXING SCHEME WITH 0.033 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 6.6185610 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0447245 :CTO002: TOTAL CHARGE IN SPHERE 2 = 31.6459951 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 120.00000 120.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14812.664426 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 371.082 0.000 0.000 371.082 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 371.082 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 371.082000000 partial forces ------- FeSe.scf0 -------- --------- :ITE732:732. ITERATION --------- :NATO : 2 INDEPENDEND AND 4 TOTAL ATOMS IN UNITCELL SUBSTANCE: FeSe LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.12881 7.12881 10.43450 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 530.28024 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 80 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.31326E+00 :EFG001: EFG = 0.34743 *10**21 V / m**2 V20 TOT/SRF= 0.30089 -0.05151 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.17372 0.00000 0.00000 -0.17372 0.00000 0.00000 0.00000 -0.17372 0.00000 0.00000 -0.17372 0.00000 0.00000 0.00000 0.34743 0.00000 0.00000 0.34743 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 Se VCOUL-ZERO = 0.13067E+00 :EFG002: EFG = -4.09062 *10**21 V / m**2 V20 TOT/SRF= -3.54258 0.01035 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 2.04531 0.00000 0.00000 2.04531 0.00000 0.00000 0.00000 2.04531 0.00000 0.00000 2.04531 0.00000 0.00000 0.00000 -4.09062 0.00000 0.00000 -4.09062 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 1790.920 0.000 0.000 1790.920 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.5504538E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.5504538E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4435800E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4435800E-03 :DEN : DENSITY INTEGRALS = -6223.952217 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.65977 0.65244 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.42757 -0.65977 -0.76780 v5,v5c,v5x 0.17319 0.65244 -0.47926 :VZERY:v0,v0c,v0x -0.69295 0.00000 -0.69295 v5,v5c,v5x -0.69295 0.00000 -0.69295 :VZERX:v0,v0c,v0x 0.07549 0.75345 -0.67796 v5,v5c,v5x 0.07549 0.75345 -0.67796 ------- FeSe.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5675 E(BOTTOM)= -3.605 E(TOP)= -3.530 LOCAL ORBITAL :E2_0001: E( 2)= 0.2350 E(BOTTOM)= -0.010 E(TOP)= 0.480 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Se :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= 0.3000 APW+lo :E2_0002: E( 2)= -3.1250 E(BOTTOM)= -3.160 E(TOP)= -3.090 LOCAL ORBITAL :E0_0002: E( 0)= -1.0100 E(BOTTOM)= -1.550 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 551LOs: 54 RKM= 7.99 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5716394 -3.5716394 -3.5631709 -3.5631709 -3.5591945 :EIG00006: -3.5573141 -3.1219365 -3.1218769 -3.1214226 -3.1214015 :EIG00011: -3.1210268 -3.1210268 -3.1209790 -3.1209790 -3.1203212 :EIG00016: -3.1202779 -0.6607204 -0.5693224 -0.0391983 0.0779168 :EIG00021: 0.0947471 0.0947471 0.1502306 0.1592722 0.1592722 :EIG00026: 0.2837646 0.2866438 0.3281825 0.3442427 0.3442427 :EIG00031: 0.3772581 0.4275193 0.5277409 0.5277409 0.5881515 :EIG00036: 0.7357722 0.7980302 0.8920495 0.8920495 0.9150258 :EIG00041: 1.2867331 1.3448811 1.3577825 1.3699705 1.3754974 :EIG00046: 1.3789655 1.3789655 1.4300575 1.4677889 1.4677889 :EIG00051: 1.5870863 1.5870863 1.6773910 1.7094341 1.8902255 :EIG00056: 1.9660817 ******************************************************** :KPT : NUMBER OF K-POINTS: 819 ------- FeSe.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00022: 22 0.082051 0.146780 2.00000000 :BAN00023: 23 0.100308 0.157554 2.00000000 :BAN00024: 24 0.121146 0.179252 2.00000000 :BAN00025: 25 0.156260 0.239784 2.00000000 :BAN00026: 26 0.201271 0.287559 2.00000000 :BAN00027: 27 0.222224 0.300049 2.00000000 :BAN00028: 28 0.224517 0.328183 2.00000000 :BAN00029: 29 0.268084 0.358184 1.92500875 :BAN00030: 30 0.268141 0.358184 1.86104205 :BAN00031: 31 0.305614 0.453788 0.11788413 :BAN00032: 32 0.305879 0.455025 0.09606507 :BAN00033: 33 0.392195 0.527741 0.00000000 :BAN00034: 34 0.392195 0.527741 0.00000000 :BAN00035: 35 0.588152 0.851661 0.00000000 :BAN00036: 36 0.695009 0.862265 0.00000000 :BAN00037: 37 0.771268 0.970597 0.00000000 Energy to separate low and high energystates: -0.08920 :NLDA : NUMBER OF ELECTRONS = 60.000 :FLDA : F E R M I - ENERGY = 0.82876 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 60.000 :FER : F E R M I - ENERGY = 0.42213 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.045856 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3851 6.4397 6.1768 0.0345 2.1285 4.3112 0.0000 1.3625 1.2229 1.2403 2.3512 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0624 -0.6213 6.0476 -3.5346 0.0564 -0.6158 0.0065 -0.7519 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3227 0.0520 0.3921 0.1026 6.1204 0.2522 0.0281 0.1455 :VZZ001: EFG INSIDE SPHERE 1 = 0.443514 UP TO R = 2.38000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.646353 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.4031 2.186710.0434 0.0107 0.7442 1.4425 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: 1.2991 -0.5905 0.0147 -0.6849 9.9819 -3.1211 0.0002 -2.7266 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.1040 0.0793 2.1720 0.0998 0.0616 0.2121 0.0105 0.2509 :VZZ002: EFG INSIDE SPHERE 2 = -4.164504 UP TO R = 2.11000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 60.000000 :SUM : SUM OF EIGENVALUES = -103.144828205 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.0154603783 = 26.157119346 sum_i Sigma_oo(i)*n(i)/2= 81.8108613489 *n/2= 81.8305261635 :EORB -0.707801677408 ------- FeSe.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.460845371 Ry :2S 001: 2S -59.385879109 Ry :2PP001: 2P* -51.087947576 Ry :2P 001: 2P -50.170538000 Ry :3S 001: 3S -6.057719005 Ry 2.ATOM Se 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 1419.879 0.000 0.000 -1419.879 :1S 002: 1S -918.025130831 Ry :2S 002: 2S -117.290923435 Ry :2PP002: 2P* -105.138486028 Ry :2P 002: 2P -102.069109025 Ry :3S 002: 3S -14.904396444 Ry :3PP002: 3P* -10.749100847 Ry :3P 002: 3P -10.317555222 Ry ------- FeSe.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.823635 0.000000 14883.056916 14888.880551 :RTO002: 2 54.271075 0.000000 39112.286694 39166.557768 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 6.6155395 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0449228 :NTO002: TOTAL CHARGE IN SPHERE 2 = 31.6459559 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 120.00000 119.99730 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 6.6185610 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0447245 :OTO002: TOTAL CHARGE IN SPHERE 2 = 31.6459951 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 120.00000 120.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0002340 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000976 :DIS : CHARGE DISTANCE ( 0.0002340 for atom 1 spin 1) 0.0001658 :BIG check (qbig,qrms,qtot) 0.780D-04 0.127D-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 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 8.77503 DISTAN 0.0000592 :CHARG: CLM CHARGE TOTAL 3.20593 DISTAN 0.0000391 :REDuction and DMIX in Broyd: 1.0997 0.2000 :INFO : Dynamic rescale 0.380D+01 :INFO : Number of Memory Steps 8 Skipping 208 :INFO : Reduction 0.1757 Expected 0.1069 Next 0.9760 All 0.0996 :INFO : Bounds 0.660D-01 0.200D+00 0.102D+00 0.660D-01 :DIRM : MEMORY 8/8 RESCALE 3.797 RED 0.176 PRED 0.107 NEXT 0.976 :INFO : DMIXM and Projections 0.660D-01 0.976D+00 :DIRP : |BROYD|= 0.172D-03 |PRATT|= 0.854D-04 ANGLE= 28.9 DEGREES :DIRB : |BROYD|= 0.296D-03 |PRATT|= 0.175D-03 ANGLE= 29.6 DEGREES MSEC1 MIXING SCHEME WITH 0.066 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 6.6185373 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0447448 :CTO002: TOTAL CHARGE IN SPHERE 2 = 31.6459865 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 120.00000 120.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14812.664179 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 371.041 0.000 0.000 371.041 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 371.041 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 371.041000000 partial forces ------- FeSe.scf0 -------- --------- :ITE733:733. ITERATION --------- :NATO : 2 INDEPENDEND AND 4 TOTAL ATOMS IN UNITCELL SUBSTANCE: FeSe LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.12881 7.12881 10.43450 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 530.28024 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 80 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.31326E+00 :EFG001: EFG = 0.34756 *10**21 V / m**2 V20 TOT/SRF= 0.30099 -0.05153 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.17378 0.00000 0.00000 -0.17378 0.00000 0.00000 0.00000 -0.17378 0.00000 0.00000 -0.17378 0.00000 0.00000 0.00000 0.34756 0.00000 0.00000 0.34756 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 Se VCOUL-ZERO = 0.13067E+00 :EFG002: EFG = -4.09772 *10**21 V / m**2 V20 TOT/SRF= -3.54873 0.01034 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 2.04886 0.00000 0.00000 2.04886 0.00000 0.00000 0.00000 2.04886 0.00000 0.00000 2.04886 0.00000 0.00000 0.00000 -4.09772 0.00000 0.00000 -4.09772 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 1790.881 0.000 0.000 1790.881 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.5505096E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.5505096E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4436173E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4436173E-03 :DEN : DENSITY INTEGRALS = -6223.951711 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.65978 0.65244 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.42758 -0.65978 -0.76780 v5,v5c,v5x 0.17319 0.65244 -0.47926 :VZERY:v0,v0c,v0x -0.69295 0.00000 -0.69295 v5,v5c,v5x -0.69295 0.00000 -0.69295 :VZERX:v0,v0c,v0x 0.07549 0.75345 -0.67796 v5,v5c,v5x 0.07549 0.75345 -0.67796 ------- FeSe.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5675 E(BOTTOM)= -3.605 E(TOP)= -3.530 LOCAL ORBITAL :E2_0001: E( 2)= 0.2350 E(BOTTOM)= -0.010 E(TOP)= 0.480 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Se :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= 0.3000 APW+lo :E2_0002: E( 2)= -3.1250 E(BOTTOM)= -3.160 E(TOP)= -3.090 LOCAL ORBITAL :E0_0002: E( 0)= -1.0100 E(BOTTOM)= -1.550 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 551LOs: 54 RKM= 7.99 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5716310 -3.5716310 -3.5631625 -3.5631625 -3.5591863 :EIG00006: -3.5573059 -3.1219507 -3.1218911 -3.1214368 -3.1214157 :EIG00011: -3.1210393 -3.1210393 -3.1209915 -3.1209915 -3.1203331 :EIG00016: -3.1202899 -0.6607222 -0.5693247 -0.0391983 0.0779194 :EIG00021: 0.0947506 0.0947506 0.1502365 0.1592731 0.1592731 :EIG00026: 0.2837722 0.2866501 0.3281899 0.3442483 0.3442483 :EIG00031: 0.3772657 0.4275199 0.5277430 0.5277430 0.5881512 :EIG00036: 0.7357749 0.7980323 0.8920496 0.8920496 0.9150281 :EIG00041: 1.2867338 1.3448822 1.3577816 1.3699712 1.3754984 :EIG00046: 1.3789666 1.3789666 1.4300575 1.4677890 1.4677890 :EIG00051: 1.5870864 1.5870864 1.6773931 1.7094355 1.8902258 :EIG00056: 1.9660841 ******************************************************** :KPT : NUMBER OF K-POINTS: 819 ------- FeSe.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00022: 22 0.082054 0.146781 2.00000000 :BAN00023: 23 0.100310 0.157560 2.00000000 :BAN00024: 24 0.121149 0.179254 2.00000000 :BAN00025: 25 0.156261 0.239791 2.00000000 :BAN00026: 26 0.201277 0.287567 2.00000000 :BAN00027: 27 0.222229 0.300055 2.00000000 :BAN00028: 28 0.224522 0.328190 2.00000000 :BAN00029: 29 0.268091 0.358189 1.92501116 :BAN00030: 30 0.268148 0.358189 1.86103569 :BAN00031: 31 0.305622 0.453791 0.11788555 :BAN00032: 32 0.305887 0.455029 0.09606761 :BAN00033: 33 0.392201 0.527743 0.00000000 :BAN00034: 34 0.392201 0.527743 0.00000000 :BAN00035: 35 0.588151 0.851661 0.00000000 :BAN00036: 36 0.695012 0.862266 0.00000000 :BAN00037: 37 0.771270 0.970597 0.00000000 Energy to separate low and high energystates: -0.08920 :NLDA : NUMBER OF ELECTRONS = 60.000 :FLDA : F E R M I - ENERGY = 0.82876 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 60.000 :FER : F E R M I - ENERGY = 0.42206 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.045966 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3851 6.4397 6.1769 0.0345 2.1286 4.3111 0.0000 1.3599 1.2268 1.2414 2.3489 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0624 -0.6213 6.0476 -3.5346 0.0564 -0.6158 0.0065 -0.7519 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3227 0.0523 0.3921 0.1025 6.1205 0.2523 0.0281 0.1455 :VZZ001: EFG INSIDE SPHERE 1 = 0.703768 UP TO R = 2.38000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.646641 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.4031 2.187110.0434 0.0107 0.7443 1.4427 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: 1.2991 -0.5905 0.0147 -0.6849 9.9819 -3.1211 0.0002 -2.7267 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.1040 0.0797 2.1724 0.0998 0.0615 0.2121 0.0105 0.2509 :VZZ002: EFG INSIDE SPHERE 2 = -4.171110 UP TO R = 2.11000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 60.000000 :SUM : SUM OF EIGENVALUES = -103.142987889 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 76.991825349 = 26.1542056949 sum_i Sigma_oo(i)*n(i)/2= 81.7926886831 *n/2= 81.7401208629 :EORB -0.697986627698 ------- FeSe.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.460834608 Ry :2S 001: 2S -59.385869169 Ry :2PP001: 2P* -51.087937471 Ry :2P 001: 2P -50.170527908 Ry :3S 001: 3S -6.057710483 Ry 2.ATOM Se 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 1419.859 0.000 0.000 -1419.859 :1S 002: 1S -918.025153177 Ry :2S 002: 2S -117.290945261 Ry :2PP002: 2P* -105.138508137 Ry :2P 002: 2P -102.069131094 Ry :3S 002: 3S -14.904409970 Ry :3PP002: 3P* -10.749114291 Ry :3P 002: 3P -10.317568470 Ry ------- FeSe.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.823755 0.000000 14883.057036 14888.880791 :RTO002: 2 54.270973 0.000000 39112.287097 39166.558070 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 6.6147439 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0450329 :NTO002: TOTAL CHARGE IN SPHERE 2 = 31.6462436 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 120.00000 119.99730 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 6.6185373 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0447448 :OTO002: TOTAL CHARGE IN SPHERE 2 = 31.6459865 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 120.00000 120.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0007168 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0002545 :DIS : CHARGE DISTANCE ( 0.0007168 for atom 1 spin 1) 0.0004856 :BIG check (qbig,qrms,qtot) 0.239D-03 0.380D-03 0.486D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 8.77508 DISTAN 0.0001176 :CHARG: CLM CHARGE TOTAL 3.20593 DISTAN 0.0002738 :REDuction and DMIX in Broyd: 1.0990 0.2000 :INFO : Dynamic rescale 0.389D+01 :INFO : Number of Memory Steps 8 Skipping 209 :INFO : Reduction 5.1466 Expected 0.9760 Next 0.1594 All 6.1574 :INFO : Bounds 0.330D-01 0.200D+00 0.627D+00 0.330D-01 :DIRM : MEMORY 8/8 RESCALE 3.890 RED 5.147 PRED 0.976 NEXT 0.159 :INFO : DMIXM and Projections 0.330D-01 0.159D+00 :DIRP : |BROYD|= 0.844D-04 |PRATT|= 0.869D-04 ANGLE= 73.8 DEGREES :DIRB : |BROYD|= 0.285D-03 |PRATT|= 0.543D-03 ANGLE= 43.5 DEGREES MSEC1 MIXING SCHEME WITH 0.033 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 6.6185438 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0447326 :CTO002: TOTAL CHARGE IN SPHERE 2 = 31.6459955 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 120.00000 120.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14812.652436 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 371.022 0.000 0.000 371.022 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 371.022 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 371.022000000 partial forces ------- FeSe.scf0 -------- --------- :ITE734:734. ITERATION --------- :NATO : 2 INDEPENDEND AND 4 TOTAL ATOMS IN UNITCELL SUBSTANCE: FeSe LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.12881 7.12881 10.43450 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 530.28024 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 80 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.31326E+00 :EFG001: EFG = 0.35022 *10**21 V / m**2 V20 TOT/SRF= 0.30330 -0.05152 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.17511 0.00000 0.00000 -0.17511 0.00000 0.00000 0.00000 -0.17511 0.00000 0.00000 -0.17511 0.00000 0.00000 0.00000 0.35022 0.00000 0.00000 0.35022 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 Se VCOUL-ZERO = 0.13067E+00 :EFG002: EFG = -4.09432 *10**21 V / m**2 V20 TOT/SRF= -3.54578 0.01035 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 2.04716 0.00000 0.00000 2.04716 0.00000 0.00000 0.00000 2.04716 0.00000 0.00000 2.04716 0.00000 0.00000 0.00000 -4.09432 0.00000 0.00000 -4.09432 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 1791.011 0.000 0.000 1791.011 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.5504883E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.5504883E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4436226E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4436226E-03 :DEN : DENSITY INTEGRALS = -6223.952276 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.65978 0.65245 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.42758 -0.65978 -0.76780 v5,v5c,v5x 0.17319 0.65245 -0.47926 :VZERY:v0,v0c,v0x -0.69295 0.00000 -0.69295 v5,v5c,v5x -0.69295 0.00000 -0.69295 :VZERX:v0,v0c,v0x 0.07549 0.75345 -0.67796 v5,v5c,v5x 0.07549 0.75345 -0.67796 ------- FeSe.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5675 E(BOTTOM)= -3.605 E(TOP)= -3.530 LOCAL ORBITAL :E2_0001: E( 2)= 0.2350 E(BOTTOM)= -0.010 E(TOP)= 0.480 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Se :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= 0.3000 APW+lo :E2_0002: E( 2)= -3.1250 E(BOTTOM)= -3.160 E(TOP)= -3.090 LOCAL ORBITAL :E0_0002: E( 0)= -1.0100 E(BOTTOM)= -1.550 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 551LOs: 54 RKM= 7.99 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5716309 -3.5716309 -3.5631623 -3.5631623 -3.5591970 :EIG00006: -3.5573166 -3.1219407 -3.1218811 -3.1214268 -3.1214057 :EIG00011: -3.1210301 -3.1210301 -3.1209822 -3.1209822 -3.1203242 :EIG00016: -3.1202809 -0.6607205 -0.5693224 -0.0391981 0.0779202 :EIG00021: 0.0947475 0.0947475 0.1502363 0.1592726 0.1592726 :EIG00026: 0.2837646 0.2866443 0.3281911 0.3442439 0.3442439 :EIG00031: 0.3772664 0.4275219 0.5277423 0.5277423 0.5881513 :EIG00036: 0.7357752 0.7980299 0.8920502 0.8920502 0.9150257 :EIG00041: 1.2867350 1.3448826 1.3577829 1.3699723 1.3754986 :EIG00046: 1.3789647 1.3789647 1.4300573 1.4677903 1.4677903 :EIG00051: 1.5870880 1.5870880 1.6773923 1.7094343 1.8902263 :EIG00056: 1.9660846 ******************************************************** :KPT : NUMBER OF K-POINTS: 819 ------- FeSe.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00022: 22 0.082051 0.146781 2.00000000 :BAN00023: 23 0.100311 0.157559 2.00000000 :BAN00024: 24 0.121147 0.179252 2.00000000 :BAN00025: 25 0.156260 0.239789 2.00000000 :BAN00026: 26 0.201272 0.287559 2.00000000 :BAN00027: 27 0.222227 0.300050 2.00000000 :BAN00028: 28 0.224517 0.328191 2.00000000 :BAN00029: 29 0.268088 0.358185 1.92501600 :BAN00030: 30 0.268142 0.358185 1.86104203 :BAN00031: 31 0.305616 0.453790 0.11788138 :BAN00032: 32 0.305881 0.455028 0.09606060 :BAN00033: 33 0.392198 0.527742 0.00000000 :BAN00034: 34 0.392198 0.527742 0.00000000 :BAN00035: 35 0.588151 0.851660 0.00000000 :BAN00036: 36 0.695011 0.862267 0.00000000 :BAN00037: 37 0.771270 0.970598 0.00000000 Energy to separate low and high energystates: -0.08920 :NLDA : NUMBER OF ELECTRONS = 60.000 :FLDA : F E R M I - ENERGY = 0.82876 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 60.000 :FER : F E R M I - ENERGY = 0.42205 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.045999 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3851 6.4397 6.1770 0.0345 2.1286 4.3111 0.0000 1.3599 1.2267 1.2414 2.3489 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0624 -0.6213 6.0476 -3.5346 0.0564 -0.6158 0.0065 -0.7519 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3227 0.0523 0.3921 0.1025 6.1205 0.2523 0.0281 0.1455 :VZZ001: EFG INSIDE SPHERE 1 = 0.700536 UP TO R = 2.38000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.646617 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.4031 2.187110.0434 0.0107 0.7443 1.4427 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: 1.2991 -0.5905 0.0147 -0.6849 9.9819 -3.1211 0.0002 -2.7266 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.1040 0.0797 2.1723 0.0998 0.0615 0.2121 0.0105 0.2509 :VZZ002: EFG INSIDE SPHERE 2 = -4.171021 UP TO R = 2.11000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 60.000000 :SUM : SUM OF EIGENVALUES = -103.142876266 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 76.991825349 = 26.1542056949 sum_i Sigma_oo(i)*n(i)/2= 81.7926886831 *n/2= 81.7401208629 :EORB -0.697986627698 ------- FeSe.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.460832403 Ry :2S 001: 2S -59.385868065 Ry :2PP001: 2P* -51.087936174 Ry :2P 001: 2P -50.170526630 Ry :3S 001: 3S -6.057713768 Ry 2.ATOM Se 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 1419.928 0.000 0.000 -1419.928 :1S 002: 1S -918.025138917 Ry :2S 002: 2S -117.290931707 Ry :2PP002: 2P* -105.138494399 Ry :2P 002: 2P -102.069117382 Ry :3S 002: 3S -14.904400206 Ry :3PP002: 3P* -10.749104569 Ry :3P 002: 3P -10.317558838 Ry ------- FeSe.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.823807 0.000000 14883.056875 14888.880683 :RTO002: 2 54.270878 0.000000 39112.286907 39166.557785 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 6.6147264 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0450655 :NTO002: TOTAL CHARGE IN SPHERE 2 = 31.6462197 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 120.00000 119.99730 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 6.6185438 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0447326 :OTO002: TOTAL CHARGE IN SPHERE 2 = 31.6459955 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 120.00000 120.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0007168 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0002341 :DIS : CHARGE DISTANCE ( 0.0007168 for atom 1 spin 1) 0.0004754 :BIG check (qbig,qrms,qtot) 0.239D-03 0.377D-03 0.475D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 8.77508 DISTAN 0.0001150 :CHARG: CLM CHARGE TOTAL 3.20593 DISTAN 0.0002691 :REDuction and DMIX in Broyd: 1.0990 0.2000 :INFO : Dynamic rescale 0.398D+01 :INFO : Number of Memory Steps 8 Skipping 210 :INFO : Reduction 0.9803 Expected 0.1594 Next 0.1068 All 0.9829 :INFO : Bounds 0.336D-01 0.200D+00 0.936D+00 0.336D-01 :DIRM : MEMORY 8/8 RESCALE 3.982 RED 0.980 PRED 0.159 NEXT 0.107 :INFO : DMIXM and Projections 0.336D-01 0.107D+00 :DIRP : |BROYD|= 0.514D-03 |PRATT|= 0.885D-04 ANGLE= 54.9 DEGREES :DIRB : |BROYD|= 0.131D-02 |PRATT|= 0.543D-03 ANGLE= 49.8 DEGREES MSEC1 MIXING SCHEME WITH 0.034 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 6.6184456 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0447637 :CTO002: TOTAL CHARGE IN SPHERE 2 = 31.6460135 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 120.00000 120.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14812.652443 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 371.083 0.000 0.000 371.083 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 371.083 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 371.083000000 partial forces ------- FeSe.scf0 -------- --------- :ITE735:735. ITERATION --------- :NATO : 2 INDEPENDEND AND 4 TOTAL ATOMS IN UNITCELL SUBSTANCE: FeSe LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.12881 7.12881 10.43450 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 530.28024 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 80 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.31327E+00 :EFG001: EFG = 0.35978 *10**21 V / m**2 V20 TOT/SRF= 0.31158 -0.05157 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.17989 0.00000 0.00000 -0.17989 0.00000 0.00000 0.00000 -0.17989 0.00000 0.00000 -0.17989 0.00000 0.00000 0.00000 0.35978 0.00000 0.00000 0.35978 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 Se VCOUL-ZERO = 0.13068E+00 :EFG002: EFG = -4.11215 *10**21 V / m**2 V20 TOT/SRF= -3.56123 0.01034 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 2.05608 0.00000 0.00000 2.05608 0.00000 0.00000 0.00000 2.05608 0.00000 0.00000 2.05608 0.00000 0.00000 0.00000 -4.11215 0.00000 0.00000 -4.11215 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 1789.465 0.000 0.000 1789.465 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.5506556E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.5506556E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4437301E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4437301E-03 :DEN : DENSITY INTEGRALS = -6223.950810 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.65978 0.65244 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.42758 -0.65978 -0.76780 v5,v5c,v5x 0.17318 0.65244 -0.47926 :VZERY:v0,v0c,v0x -0.69295 0.00000 -0.69295 v5,v5c,v5x -0.69295 0.00000 -0.69295 :VZERX:v0,v0c,v0x 0.07550 0.75345 -0.67795 v5,v5c,v5x 0.07550 0.75345 -0.67795 ------- FeSe.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5675 E(BOTTOM)= -3.605 E(TOP)= -3.530 LOCAL ORBITAL :E2_0001: E( 2)= 0.2350 E(BOTTOM)= -0.010 E(TOP)= 0.480 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Se :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= 0.3000 APW+lo :E2_0002: E( 2)= -3.1250 E(BOTTOM)= -3.160 E(TOP)= -3.090 LOCAL ORBITAL :E0_0002: E( 0)= -1.0100 E(BOTTOM)= -1.550 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 551LOs: 54 RKM= 7.99 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5715955 -3.5715955 -3.5631268 -3.5631268 -3.5592074 :EIG00006: -3.5573270 -3.1219702 -3.1219106 -3.1214566 -3.1214355 :EIG00011: -3.1210559 -3.1210559 -3.1210080 -3.1210080 -3.1203488 :EIG00016: -3.1203055 -0.6607133 -0.5693150 -0.0391968 0.0779398 :EIG00021: 0.0947566 0.0947566 0.1502678 0.1592809 0.1592809 :EIG00026: 0.2837675 0.2866457 0.3282294 0.3442517 0.3442517 :EIG00031: 0.3773038 0.4275253 0.5277476 0.5277476 0.5881571 :EIG00036: 0.7357938 0.7980299 0.8920553 0.8920553 0.9150282 :EIG00041: 1.2867341 1.3448828 1.3577853 1.3699785 1.3755001 :EIG00046: 1.3789719 1.3789719 1.4300627 1.4677924 1.4677924 :EIG00051: 1.5870891 1.5870891 1.6773990 1.7094390 1.8902334 :EIG00056: 1.9660951 ******************************************************** :KPT : NUMBER OF K-POINTS: 819 ------- FeSe.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00022: 22 0.082060 0.146795 2.00000000 :BAN00023: 23 0.100328 0.157590 2.00000000 :BAN00024: 24 0.121160 0.179262 2.00000000 :BAN00025: 25 0.156269 0.239813 2.00000000 :BAN00026: 26 0.201285 0.287562 2.00000000 :BAN00027: 27 0.222247 0.300051 2.00000000 :BAN00028: 28 0.224526 0.328229 2.00000000 :BAN00029: 29 0.268106 0.358193 1.92504652 :BAN00030: 30 0.268152 0.358193 1.86103023 :BAN00031: 31 0.305625 0.453801 0.11787728 :BAN00032: 32 0.305890 0.455038 0.09604597 :BAN00033: 33 0.392214 0.527748 0.00000000 :BAN00034: 34 0.392214 0.527748 0.00000000 :BAN00035: 35 0.588157 0.851667 0.00000000 :BAN00036: 36 0.695016 0.862271 0.00000000 :BAN00037: 37 0.771277 0.970605 0.00000000 Energy to separate low and high energystates: -0.08920 :NLDA : NUMBER OF ELECTRONS = 60.000 :FLDA : F E R M I - ENERGY = 0.82877 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 60.000 :FER : F E R M I - ENERGY = 0.42207 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.045927 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3851 6.4397 6.1769 0.0345 2.1286 4.3111 0.0000 1.3600 1.2266 1.2413 2.3490 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0624 -0.6213 6.0476 -3.5346 0.0564 -0.6158 0.0065 -0.7519 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3227 0.0523 0.3921 0.1025 6.1205 0.2523 0.0281 0.1455 :VZZ001: EFG INSIDE SPHERE 1 = 0.687201 UP TO R = 2.38000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.646648 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.4031 2.187110.0434 0.0107 0.7444 1.4428 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: 1.2991 -0.5905 0.0147 -0.6849 9.9819 -3.1212 0.0002 -2.7267 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.1040 0.0798 2.1724 0.0998 0.0615 0.2122 0.0105 0.2510 :VZZ002: EFG INSIDE SPHERE 2 = -4.171315 UP TO R = 2.11000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 60.000000 :SUM : SUM OF EIGENVALUES = -103.142854569 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 76.991825349 = 26.1542056949 sum_i Sigma_oo(i)*n(i)/2= 81.7926886831 *n/2= 81.7401208629 :EORB -0.697986627698 ------- FeSe.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.460820690 Ry :2S 001: 2S -59.385849160 Ry :2PP001: 2P* -51.087918013 Ry :2P 001: 2P -50.170508398 Ry :3S 001: 3S -6.057693194 Ry 2.ATOM Se 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 1418.987 0.000 0.000 -1418.987 :1S 002: 1S -918.025214351 Ry :2S 002: 2S -117.291002453 Ry :2PP002: 2P* -105.138566897 Ry :2P 002: 2P -102.069189635 Ry :3S 002: 3S -14.904428668 Ry :3PP002: 3P* -10.749132776 Ry :3P 002: 3P -10.317586132 Ry ------- FeSe.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.823780 0.000000 14883.057590 14888.881370 :RTO002: 2 54.270849 0.000000 39112.288669 39166.559518 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 6.6148078 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0449944 :NTO002: TOTAL CHARGE IN SPHERE 2 = 31.6462502 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 120.00000 119.99730 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 6.6184456 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0447637 :OTO002: TOTAL CHARGE IN SPHERE 2 = 31.6460135 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 120.00000 120.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0006646 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0002082 :DIS : CHARGE DISTANCE ( 0.0006646 for atom 1 spin 1) 0.0004364 :BIG check (qbig,qrms,qtot) 0.222D-03 0.348D-03 0.436D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 8.77523 DISTAN 0.0001023 :CHARG: CLM CHARGE TOTAL 3.20593 DISTAN 0.0002427 :REDuction and DMIX in Broyd: 1.0991 0.2000 :INFO : Dynamic rescale 0.404D+01 :INFO : Number of Memory Steps 8 Skipping 211 :INFO : Reduction 0.8959 Expected 0.1068 Next 0.0963 All 0.9016 :INFO : Bounds 0.373D-01 0.200D+00 0.104D+01 0.373D-01 :DIRM : MEMORY 8/8 RESCALE 4.040 RED 0.896 PRED 0.107 NEXT 0.096 :INFO : DMIXM and Projections 0.373D-01 0.963D-01 :DIRP : |BROYD|= 0.154D-03 |PRATT|= 0.886D-04 ANGLE= 49.3 DEGREES :DIRB : |BROYD|= 0.331D-03 |PRATT|= 0.543D-03 ANGLE= 72.2 DEGREES MSEC1 MIXING SCHEME WITH 0.037 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 6.6184058 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0447688 :CTO002: TOTAL CHARGE IN SPHERE 2 = 31.6460283 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 120.00000 120.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14812.652429 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 370.478 0.000 0.000 370.478 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 370.478 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 370.478000000 partial forces ------- FeSe.scf0 -------- --------- :ITE736:736. ITERATION --------- :NATO : 2 INDEPENDEND AND 4 TOTAL ATOMS IN UNITCELL SUBSTANCE: FeSe LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.12881 7.12881 10.43450 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 530.28024 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 80 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.31328E+00 :EFG001: EFG = 0.36369 *10**21 V / m**2 V20 TOT/SRF= 0.31497 -0.05155 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.18185 0.00000 0.00000 -0.18185 0.00000 0.00000 0.00000 -0.18185 0.00000 0.00000 -0.18185 0.00000 0.00000 0.00000 0.36369 0.00000 0.00000 0.36369 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 Se VCOUL-ZERO = 0.13068E+00 :EFG002: EFG = -4.11479 *10**21 V / m**2 V20 TOT/SRF= -3.56351 0.01033 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 2.05739 0.00000 0.00000 2.05739 0.00000 0.00000 0.00000 2.05739 0.00000 0.00000 2.05739 0.00000 0.00000 0.00000 -4.11479 0.00000 0.00000 -4.11479 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 1788.568 0.000 0.000 1788.568 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.5507135E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.5507135E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4437315E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4437315E-03 :DEN : DENSITY INTEGRALS = -6223.951326 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.65976 0.65242 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.42757 -0.65976 -0.76780 v5,v5c,v5x 0.17317 0.65242 -0.47925 :VZERY:v0,v0c,v0x -0.69295 0.00000 -0.69295 v5,v5c,v5x -0.69295 0.00000 -0.69295 :VZERX:v0,v0c,v0x 0.07550 0.75345 -0.67795 v5,v5c,v5x 0.07550 0.75345 -0.67795 ------- FeSe.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5675 E(BOTTOM)= -3.605 E(TOP)= -3.530 LOCAL ORBITAL :E2_0001: E( 2)= 0.2350 E(BOTTOM)= -0.010 E(TOP)= 0.480 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Se :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= 0.3000 APW+lo :E2_0002: E( 2)= -3.1250 E(BOTTOM)= -3.160 E(TOP)= -3.090 LOCAL ORBITAL :E0_0002: E( 0)= -1.0100 E(BOTTOM)= -1.550 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 551LOs: 54 RKM= 7.99 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5715851 -3.5715851 -3.5631164 -3.5631164 -3.5592117 :EIG00006: -3.5573313 -3.1219639 -3.1219043 -3.1214502 -3.1214292 :EIG00011: -3.1210487 -3.1210487 -3.1210009 -3.1210009 -3.1203414 :EIG00016: -3.1202981 -0.6607062 -0.5693075 -0.0391934 0.0779495 :EIG00021: 0.0947621 0.0947621 0.1502811 0.1592868 0.1592868 :EIG00026: 0.2837677 0.2866449 0.3282420 0.3442548 0.3442548 :EIG00031: 0.3773166 0.4275258 0.5277499 0.5277499 0.5881625 :EIG00036: 0.7358018 0.7980301 0.8920599 0.8920599 0.9150288 :EIG00041: 1.2867325 1.3448805 1.3577878 1.3699805 1.3754999 :EIG00046: 1.3789786 1.3789786 1.4300675 1.4677923 1.4677923 :EIG00051: 1.5870888 1.5870888 1.6774009 1.7094424 1.8902383 :EIG00056: 1.9660986 ******************************************************** :KPT : NUMBER OF K-POINTS: 819 ------- FeSe.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00022: 22 0.082065 0.146802 2.00000000 :BAN00023: 23 0.100336 0.157603 2.00000000 :BAN00024: 24 0.121168 0.179268 2.00000000 :BAN00025: 25 0.156281 0.239823 2.00000000 :BAN00026: 26 0.201290 0.287562 2.00000000 :BAN00027: 27 0.222257 0.300050 2.00000000 :BAN00028: 28 0.224531 0.328242 2.00000000 :BAN00029: 29 0.268112 0.358197 1.92505571 :BAN00030: 30 0.268156 0.358197 1.86102289 :BAN00031: 31 0.305628 0.453805 0.11787920 :BAN00032: 32 0.305893 0.455042 0.09604221 :BAN00033: 33 0.392220 0.527750 0.00000000 :BAN00034: 34 0.392220 0.527750 0.00000000 :BAN00035: 35 0.588162 0.851673 0.00000000 :BAN00036: 36 0.695017 0.862272 0.00000000 :BAN00037: 37 0.771278 0.970609 0.00000000 Energy to separate low and high energystates: -0.08919 :NLDA : NUMBER OF ELECTRONS = 60.000 :FLDA : F E R M I - ENERGY = 0.82878 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 60.000 :FER : F E R M I - ENERGY = 0.42208 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.045908 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3851 6.4397 6.1769 0.0345 2.1286 4.3111 0.0000 1.3600 1.2265 1.2412 2.3491 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0624 -0.6213 6.0476 -3.5346 0.0564 -0.6158 0.0065 -0.7519 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3227 0.0523 0.3921 0.1025 6.1205 0.2523 0.0281 0.1455 :VZZ001: EFG INSIDE SPHERE 1 = 0.683056 UP TO R = 2.38000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.646650 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.4031 2.187110.0434 0.0107 0.7444 1.4428 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: 1.2991 -0.5905 0.0147 -0.6849 9.9819 -3.1211 0.0002 -2.7267 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.1040 0.0798 2.1724 0.0998 0.0615 0.2122 0.0105 0.2510 :VZZ002: EFG INSIDE SPHERE 2 = -4.171625 UP TO R = 2.11000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 60.000000 :SUM : SUM OF EIGENVALUES = -103.142483737 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 76.991825349 = 26.1542056949 sum_i Sigma_oo(i)*n(i)/2= 81.7926886831 *n/2= 81.7401208629 :EORB -0.697986627698 ------- FeSe.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.460823715 Ry :2S 001: 2S -59.385849932 Ry :2PP001: 2P* -51.087919110 Ry :2P 001: 2P -50.170509464 Ry :3S 001: 3S -6.057688114 Ry 2.ATOM Se 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 1418.465 0.000 0.000 -1418.465 :1S 002: 1S -918.025212623 Ry :2S 002: 2S -117.290999945 Ry :2PP002: 2P* -105.138564641 Ry :2P 002: 2P -102.069187345 Ry :3S 002: 3S -14.904421662 Ry :3PP002: 3P* -10.749125795 Ry :3P 002: 3P -10.317579080 Ry ------- FeSe.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.823736 0.000000 14883.057754 14888.881490 :RTO002: 2 54.270622 0.000000 39112.288840 39166.559462 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 6.6148427 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0449748 :NTO002: TOTAL CHARGE IN SPHERE 2 = 31.6462523 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 120.00000 119.99730 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 6.6184058 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0447688 :OTO002: TOTAL CHARGE IN SPHERE 2 = 31.6460283 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 120.00000 120.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0006832 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0001971 :DIS : CHARGE DISTANCE ( 0.0006832 for atom 1 spin 1) 0.0004401 :BIG check (qbig,qrms,qtot) 0.228D-03 0.356D-03 0.440D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 8.77533 DISTAN 0.0000970 :CHARG: CLM CHARGE TOTAL 3.20593 DISTAN 0.0002389 :REDuction and DMIX in Broyd: 1.0991 0.2000 :INFO : Dynamic rescale 0.410D+01 :INFO : Number of Memory Steps 8 Skipping 212 :INFO : Reduction 0.9665 Expected 0.0963 Next 0.0707 All 0.9832 :INFO : Bounds 0.379D-01 0.200D+00 0.141D+01 0.379D-01 :DIRM : MEMORY 8/8 RESCALE 4.104 RED 0.966 PRED 0.096 NEXT 0.071 :INFO : DMIXM and Projections 0.379D-01 0.707D-01 :DIRP : |BROYD|= 0.275D-03 |PRATT|= 0.869D-04 ANGLE= 62.4 DEGREES :DIRB : |BROYD|= 0.714D-03 |PRATT|= 0.544D-03 ANGLE= 100.8 DEGREES MSEC1 MIXING SCHEME WITH 0.038 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 6.6183448 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0447759 :CTO002: TOTAL CHARGE IN SPHERE 2 = 31.6460517 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 120.00000 120.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14812.652426 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 370.103 0.000 0.000 370.103 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 370.103 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 370.103000000 partial forces ------- FeSe.scf0 -------- --------- :ITE737:737. ITERATION --------- :NATO : 2 INDEPENDEND AND 4 TOTAL ATOMS IN UNITCELL SUBSTANCE: FeSe LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.12881 7.12881 10.43450 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 530.28024 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 80 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.31330E+00 :EFG001: EFG = 0.36776 *10**21 V / m**2 V20 TOT/SRF= 0.31849 -0.05152 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.18388 0.00000 0.00000 -0.18388 0.00000 0.00000 0.00000 -0.18388 0.00000 0.00000 -0.18388 0.00000 0.00000 0.00000 0.36776 0.00000 0.00000 0.36776 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 Se VCOUL-ZERO = 0.13069E+00 :EFG002: EFG = -4.11814 *10**21 V / m**2 V20 TOT/SRF= -3.56641 0.01032 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 2.05907 0.00000 0.00000 2.05907 0.00000 0.00000 0.00000 2.05907 0.00000 0.00000 2.05907 0.00000 0.00000 0.00000 -4.11814 0.00000 0.00000 -4.11814 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 1787.099 0.000 0.000 1787.099 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.5508108E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.5508108E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4437011E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4437011E-03 :DEN : DENSITY INTEGRALS = -6223.952377 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.65974 0.65239 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.42755 -0.65974 -0.76781 v5,v5c,v5x 0.17315 0.65239 -0.47925 :VZERY:v0,v0c,v0x -0.69295 0.00000 -0.69295 v5,v5c,v5x -0.69295 0.00000 -0.69295 :VZERX:v0,v0c,v0x 0.07551 0.75345 -0.67794 v5,v5c,v5x 0.07551 0.75345 -0.67794 ------- FeSe.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5675 E(BOTTOM)= -3.605 E(TOP)= -3.530 LOCAL ORBITAL :E2_0001: E( 2)= 0.2350 E(BOTTOM)= -0.010 E(TOP)= 0.480 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Se :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= 0.3000 APW+lo :E2_0002: E( 2)= -3.1250 E(BOTTOM)= -3.160 E(TOP)= -3.090 LOCAL ORBITAL :E0_0002: E( 0)= -1.0100 E(BOTTOM)= -1.550 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 551LOs: 54 RKM= 7.99 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5715766 -3.5715766 -3.5631080 -3.5631080 -3.5592152 :EIG00006: -3.5573349 -3.1219471 -3.1218876 -3.1214334 -3.1214124 :EIG00011: -3.1210306 -3.1210306 -3.1209828 -3.1209828 -3.1203230 :EIG00016: -3.1202797 -0.6606940 -0.5692948 -0.0391874 0.0779619 :EIG00021: 0.0947714 0.0947714 0.1502972 0.1592966 0.1592966 :EIG00026: 0.2837689 0.2866442 0.3282540 0.3442592 0.3442592 :EIG00031: 0.3773293 0.4275253 0.5277528 0.5277528 0.5881717 :EIG00036: 0.7358117 0.7980314 0.8920672 0.8920672 0.9150306 :EIG00041: 1.2867293 1.3448757 1.3577921 1.3699827 1.3754989 :EIG00046: 1.3789904 1.3789904 1.4300761 1.4677915 1.4677915 :EIG00051: 1.5870876 1.5870876 1.6774034 1.7094484 1.8902461 :EIG00056: 1.9661023 ******************************************************** :KPT : NUMBER OF K-POINTS: 819 ------- FeSe.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00022: 22 0.082073 0.146812 2.00000000 :BAN00023: 23 0.100346 0.157618 2.00000000 :BAN00024: 24 0.121180 0.179280 2.00000000 :BAN00025: 25 0.156297 0.239835 2.00000000 :BAN00026: 26 0.201297 0.287564 2.00000000 :BAN00027: 27 0.222270 0.300048 2.00000000 :BAN00028: 28 0.224539 0.328254 2.00000000 :BAN00029: 29 0.268120 0.358203 1.92505993 :BAN00030: 30 0.268162 0.358203 1.86100590 :BAN00031: 31 0.305633 0.453808 0.11788155 :BAN00032: 32 0.305898 0.455045 0.09603832 :BAN00033: 33 0.392225 0.527753 0.00000000 :BAN00034: 34 0.392225 0.527753 0.00000000 :BAN00035: 35 0.588172 0.851683 0.00000000 :BAN00036: 36 0.695019 0.862274 0.00000000 :BAN00037: 37 0.771278 0.970615 0.00000000 Energy to separate low and high energystates: -0.08919 :NLDA : NUMBER OF ELECTRONS = 60.000 :FLDA : F E R M I - ENERGY = 0.82879 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 60.000 :FER : F E R M I - ENERGY = 0.42209 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.045888 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3851 6.4397 6.1769 0.0345 2.1286 4.3111 0.0000 1.3600 1.2265 1.2412 2.3491 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0624 -0.6213 6.0476 -3.5346 0.0564 -0.6158 0.0065 -0.7519 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3227 0.0524 0.3921 0.1025 6.1204 0.2523 0.0281 0.1455 :VZZ001: EFG INSIDE SPHERE 1 = 0.679789 UP TO R = 2.38000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.646648 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.4031 2.187110.0434 0.0107 0.7444 1.4428 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: 1.2991 -0.5905 0.0147 -0.6849 9.9819 -3.1211 0.0002 -2.7267 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.1040 0.0798 2.1724 0.0998 0.0615 0.2122 0.0105 0.2510 :VZZ002: EFG INSIDE SPHERE 2 = -4.172145 UP TO R = 2.11000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 60.000000 :SUM : SUM OF EIGENVALUES = -103.141834391 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 76.991825349 = 26.1542056949 sum_i Sigma_oo(i)*n(i)/2= 81.7926886831 *n/2= 81.7401208629 :EORB -0.697986627698 ------- FeSe.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.460838831 Ry :2S 001: 2S -59.385861223 Ry :2PP001: 2P* -51.087931040 Ry :2P 001: 2P -50.170521330 Ry :3S 001: 3S -6.057684697 Ry 2.ATOM Se 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 1417.622 0.000 0.000 -1417.622 :1S 002: 1S -918.025195377 Ry :2S 002: 2S -117.290982222 Ry :2PP002: 2P* -105.138547048 Ry :2P 002: 2P -102.069169736 Ry :3S 002: 3S -14.904403502 Ry :3PP002: 3P* -10.749107733 Ry :3P 002: 3P -10.317561055 Ry ------- FeSe.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.823643 0.000000 14883.058024 14888.881666 :RTO002: 2 54.270207 0.000000 39112.288848 39166.559055 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 6.6148859 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0449553 :NTO002: TOTAL CHARGE IN SPHERE 2 = 31.6462502 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 120.00000 119.99730 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 6.6183448 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0447759 :OTO002: TOTAL CHARGE IN SPHERE 2 = 31.6460517 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 120.00000 120.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0007475 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0001772 :DIS : CHARGE DISTANCE ( 0.0007475 for atom 1 spin 1) 0.0004623 :BIG check (qbig,qrms,qtot) 0.249D-03 0.384D-03 0.462D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 8.77549 DISTAN 0.0000917 :CHARG: CLM CHARGE TOTAL 3.20593 DISTAN 0.0002421 :REDuction and DMIX in Broyd: 1.0991 0.2000 :INFO : Dynamic rescale 0.418D+01 :INFO : Number of Memory Steps 8 Skipping 213 :INFO : Reduction 0.9797 Expected 0.0707 Next 0.0696 All 1.0116 :INFO : Bounds 0.375D-01 0.200D+00 0.144D+01 0.375D-01 :DIRM : MEMORY 8/8 RESCALE 4.183 RED 0.980 PRED 0.071 NEXT 0.070 :INFO : DMIXM and Projections 0.375D-01 0.696D-01 :DIRP : |BROYD|= 0.234D-04 |PRATT|= 0.827D-04 ANGLE= 62.8 DEGREES :DIRB : |BROYD|= 0.913D-04 |PRATT|= 0.544D-03 ANGLE= 41.3 DEGREES MSEC1 MIXING SCHEME WITH 0.037 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 6.6183434 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0447751 :CTO002: TOTAL CHARGE IN SPHERE 2 = 31.6460532 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 120.00000 120.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14812.652422 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 369.477 0.000 0.000 369.477 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 369.477 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 369.477000000 partial forces ------- FeSe.scf0 -------- --------- :ITE738:738. ITERATION --------- :NATO : 2 INDEPENDEND AND 4 TOTAL ATOMS IN UNITCELL SUBSTANCE: FeSe LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.12881 7.12881 10.43450 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 530.28024 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 80 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.31330E+00 :EFG001: EFG = 0.36870 *10**21 V / m**2 V20 TOT/SRF= 0.31930 -0.05151 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.18435 0.00000 0.00000 -0.18435 0.00000 0.00000 0.00000 -0.18435 0.00000 0.00000 -0.18435 0.00000 0.00000 0.00000 0.36870 0.00000 0.00000 0.36870 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 Se VCOUL-ZERO = 0.13069E+00 :EFG002: EFG = -4.11746 *10**21 V / m**2 V20 TOT/SRF= -3.56582 0.01032 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 2.05873 0.00000 0.00000 2.05873 0.00000 0.00000 0.00000 2.05873 0.00000 0.00000 2.05873 0.00000 0.00000 0.00000 -4.11746 0.00000 0.00000 -4.11746 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 1787.041 0.000 0.000 1787.041 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.5508065E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.5508065E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4437053E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4437053E-03 :DEN : DENSITY INTEGRALS = -6223.952554 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.65974 0.65239 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.42754 -0.65974 -0.76781 v5,v5c,v5x 0.17315 0.65239 -0.47925 :VZERY:v0,v0c,v0x -0.69294 0.00000 -0.69294 v5,v5c,v5x -0.69294 0.00000 -0.69294 :VZERX:v0,v0c,v0x 0.07551 0.75345 -0.67794 v5,v5c,v5x 0.07551 0.75345 -0.67794 ------- FeSe.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5675 E(BOTTOM)= -3.605 E(TOP)= -3.530 LOCAL ORBITAL :E2_0001: E( 2)= 0.2350 E(BOTTOM)= -0.010 E(TOP)= 0.480 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Se :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= 0.3000 APW+lo :E2_0002: E( 2)= -3.1250 E(BOTTOM)= -3.160 E(TOP)= -3.090 LOCAL ORBITAL :E0_0002: E( 0)= -1.0100 E(BOTTOM)= -1.550 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 551LOs: 54 RKM= 7.99 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5715737 -3.5715737 -3.5631051 -3.5631051 -3.5592162 :EIG00006: -3.5573359 -3.1219458 -3.1218862 -3.1214321 -3.1214111 :EIG00011: -3.1210295 -3.1210295 -3.1209816 -3.1209816 -3.1203219 :EIG00016: -3.1202786 -0.6606933 -0.5692941 -0.0391870 0.0779638 :EIG00021: 0.0947719 0.0947719 0.1503000 0.1592972 0.1592972 :EIG00026: 0.2837687 0.2866439 0.3282573 0.3442598 0.3442598 :EIG00031: 0.3773324 0.4275255 0.5277532 0.5277532 0.5881721 :EIG00036: 0.7358132 0.7980312 0.8920678 0.8920678 0.9150302 :EIG00041: 1.2867293 1.3448756 1.3577924 1.3699830 1.3754990 :EIG00046: 1.3789911 1.3789911 1.4300763 1.4677915 1.4677915 :EIG00051: 1.5870876 1.5870876 1.6774034 1.7094486 1.8902465 :EIG00056: 1.9661031 ******************************************************** :KPT : NUMBER OF K-POINTS: 819 ------- FeSe.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00022: 22 0.082074 0.146813 2.00000000 :BAN00023: 23 0.100348 0.157621 2.00000000 :BAN00024: 24 0.121180 0.179280 2.00000000 :BAN00025: 25 0.156300 0.239837 2.00000000 :BAN00026: 26 0.201298 0.287563 2.00000000 :BAN00027: 27 0.222271 0.300047 2.00000000 :BAN00028: 28 0.224540 0.328257 2.00000000 :BAN00029: 29 0.268122 0.358204 1.92506235 :BAN00030: 30 0.268162 0.358204 1.86100459 :BAN00031: 31 0.305634 0.453809 0.11788107 :BAN00032: 32 0.305899 0.455046 0.09603680 :BAN00033: 33 0.392227 0.527753 0.00000000 :BAN00034: 34 0.392227 0.527753 0.00000000 :BAN00035: 35 0.588172 0.851683 0.00000000 :BAN00036: 36 0.695019 0.862274 0.00000000 :BAN00037: 37 0.771278 0.970616 0.00000000 Energy to separate low and high energystates: -0.08919 :NLDA : NUMBER OF ELECTRONS = 60.000 :FLDA : F E R M I - ENERGY = 0.82879 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 60.000 :FER : F E R M I - ENERGY = 0.42209 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.045883 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3851 6.4397 6.1769 0.0345 2.1286 4.3111 0.0000 1.3600 1.2265 1.2412 2.3491 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0624 -0.6213 6.0476 -3.5346 0.0564 -0.6158 0.0065 -0.7519 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3227 0.0524 0.3921 0.1025 6.1204 0.2523 0.0281 0.1455 :VZZ001: EFG INSIDE SPHERE 1 = 0.678708 UP TO R = 2.38000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.646649 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.4031 2.187110.0434 0.0107 0.7444 1.4428 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: 1.2991 -0.5905 0.0147 -0.6849 9.9819 -3.1211 0.0002 -2.7266 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.1040 0.0798 2.1724 0.0998 0.0615 0.2122 0.0105 0.2510 :VZZ002: EFG INSIDE SPHERE 2 = -4.172188 UP TO R = 2.11000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 60.000000 :SUM : SUM OF EIGENVALUES = -103.141765518 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 76.991825349 = 26.1542056949 sum_i Sigma_oo(i)*n(i)/2= 81.7926886831 *n/2= 81.7401208629 :EORB -0.697986627698 ------- FeSe.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.460835953 Ry :2S 001: 2S -59.385858622 Ry :2PP001: 2P* -51.087928393 Ry :2P 001: 2P -50.170518688 Ry :3S 001: 3S -6.057683041 Ry 2.ATOM Se 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 1417.588 0.000 0.000 -1417.588 :1S 002: 1S -918.025193957 Ry :2S 002: 2S -117.290980747 Ry :2PP002: 2P* -105.138545576 Ry :2P 002: 2P -102.069168264 Ry :3S 002: 3S -14.904402249 Ry :3PP002: 3P* -10.749106487 Ry :3P 002: 3P -10.317559817 Ry ------- FeSe.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.823641 0.000000 14883.057992 14888.881633 :RTO002: 2 54.270181 0.000000 39112.288829 39166.559010 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 6.6148942 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0449497 :NTO002: TOTAL CHARGE IN SPHERE 2 = 31.6462517 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 120.00000 119.99730 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 6.6183434 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0447751 :OTO002: TOTAL CHARGE IN SPHERE 2 = 31.6460532 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 120.00000 120.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0007418 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0001774 :DIS : CHARGE DISTANCE ( 0.0007418 for atom 1 spin 1) 0.0004596 :BIG check (qbig,qrms,qtot) 0.247D-03 0.381D-03 0.460D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 8.77549 DISTAN 0.0000911 :CHARG: CLM CHARGE TOTAL 3.20593 DISTAN 0.0002398 :REDuction and DMIX in Broyd: 1.0991 0.2000 :INFO : Dynamic rescale 0.426D+01 :INFO : Number of Memory Steps 8 Skipping 214 :INFO : Reduction 0.9920 Expected 0.0696 Next 0.0691 All 0.9906 :INFO : Bounds 0.378D-01 0.200D+00 0.145D+01 0.378D-01 :DIRM : MEMORY 8/8 RESCALE 4.265 RED 0.992 PRED 0.070 NEXT 0.069 :INFO : DMIXM and Projections 0.378D-01 0.691D-01 :DIRP : |BROYD|= 0.542D-04 |PRATT|= 0.846D-04 ANGLE= 55.1 DEGREES :DIRB : |BROYD|= 0.214D-03 |PRATT|= 0.544D-03 ANGLE= 38.2 DEGREES MSEC1 MIXING SCHEME WITH 0.038 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 6.6183365 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0447743 :CTO002: TOTAL CHARGE IN SPHERE 2 = 31.6460575 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 120.00000 120.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14812.652420 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 369.453 0.000 0.000 369.453 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 0.000 369.453 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 369.453000000 partial forces ------- FeSe.scf0 -------- --------- :ITE739:739. ITERATION --------- :NATO : 2 INDEPENDEND AND 4 TOTAL ATOMS IN UNITCELL SUBSTANCE: FeSe LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.12881 7.12881 10.43450 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 530.28024 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 80 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.31330E+00 :EFG001: EFG = 0.37139 *10**21 V / m**2 V20 TOT/SRF= 0.32163 -0.05150 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.18569 0.00000 0.00000 -0.18569 0.00000 0.00000 0.00000 -0.18569 0.00000 0.00000 -0.18569 0.00000 0.00000 0.00000 0.37139 0.00000 0.00000 0.37139 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 Se VCOUL-ZERO = 0.13069E+00 :EFG002: EFG = -4.11628 *10**21 V / m**2 V20 TOT/SRF= -3.56481 0.01031 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 2.05814 0.00000 0.00000 2.05814 0.00000 0.00000 0.00000 2.05814 0.00000 0.00000 2.05814 0.00000 0.00000 0.00000 -4.11628 0.00000 0.00000 -4.11628 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 1786.862 0.000 0.000 1786.862 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.5508028E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.5508028E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4437171E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4437171E-03 :DEN : DENSITY INTEGRALS = -6223.953060 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.65973 0.65239 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.42754 -0.65973 -0.76781 v5,v5c,v5x 0.17314 0.65239 -0.47924 :VZERY:v0,v0c,v0x -0.69294 0.00000 -0.69294 v5,v5c,v5x -0.69294 0.00000 -0.69294 :VZERX:v0,v0c,v0x 0.07551 0.75345 -0.67794 v5,v5c,v5x 0.07551 0.75345 -0.67794 ------- FeSe.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5675 E(BOTTOM)= -3.605 E(TOP)= -3.530 LOCAL ORBITAL :E2_0001: E( 2)= 0.2350 E(BOTTOM)= -0.010 E(TOP)= 0.480 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Se :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= 0.3000 APW+lo :E2_0002: E( 2)= -3.1250 E(BOTTOM)= -3.160 E(TOP)= -3.090 LOCAL ORBITAL :E0_0002: E( 0)= -1.0100 E(BOTTOM)= -1.550 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 551LOs: 54 RKM= 7.99 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5715662 -3.5715662 -3.5630976 -3.5630976 -3.5592192 :EIG00006: -3.5573389 -3.1219416 -3.1218821 -3.1214280 -3.1214069 :EIG00011: -3.1210255 -3.1210255 -3.1209776 -3.1209776 -3.1203179 :EIG00016: -3.1202746 -0.6606914 -0.5692920 -0.0391857 0.0779691 :EIG00021: 0.0947734 0.0947734 0.1503073 0.1592988 0.1592988 :EIG00026: 0.2837678 0.2866431 0.3282658 0.3442611 0.3442611 :EIG00031: 0.3773406 0.4275264 0.5277543 0.5277543 0.5881736 :EIG00036: 0.7358171 0.7980308 0.8920698 0.8920698 0.9150290 :EIG00041: 1.2867292 1.3448752 1.3577933 1.3699839 1.3754993 :EIG00046: 1.3789930 1.3789930 1.4300771 1.4677916 1.4677916 :EIG00051: 1.5870878 1.5870878 1.6774037 1.7094491 1.8902479 :EIG00056: 1.9661052 ******************************************************** :KPT : NUMBER OF K-POINTS: 819 ------- FeSe.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00022: 22 0.082075 0.146816 2.00000000 :BAN00023: 23 0.100352 0.157628 2.00000000 :BAN00024: 24 0.121183 0.179282 2.00000000 :BAN00025: 25 0.156307 0.239842 2.00000000 :BAN00026: 26 0.201300 0.287562 2.00000000 :BAN00027: 27 0.222276 0.300046 2.00000000 :BAN00028: 28 0.224542 0.328266 2.00000000 :BAN00029: 29 0.268126 0.358206 1.92506885 :BAN00030: 30 0.268164 0.358206 1.86100111 :BAN00031: 31 0.305635 0.453811 0.11787992 :BAN00032: 32 0.305900 0.455048 0.09603272 :BAN00033: 33 0.392230 0.527754 0.00000000 :BAN00034: 34 0.392230 0.527754 0.00000000 :BAN00035: 35 0.588174 0.851684 0.00000000 :BAN00036: 36 0.695020 0.862275 0.00000000 :BAN00037: 37 0.771280 0.970618 0.00000000 Energy to separate low and high energystates: -0.08919 :NLDA : NUMBER OF ELECTRONS = 60.000 :FLDA : F E R M I - ENERGY = 0.82879 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 60.000 :FER : F E R M I - ENERGY = 0.42209 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.045870 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3851 6.4397 6.1768 0.0345 2.1286 4.3111 0.0000 1.3600 1.2265 1.2412 2.3492 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0624 -0.6213 6.0476 -3.5345 0.0564 -0.6158 0.0065 -0.7518 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3227 0.0524 0.3921 0.1025 6.1204 0.2523 0.0281 0.1455 :VZZ001: EFG INSIDE SPHERE 1 = 0.675704 UP TO R = 2.38000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.646652 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.4031 2.187110.0434 0.0107 0.7444 1.4428 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: 1.2991 -0.5904 0.0147 -0.6850 9.9819 -3.1211 0.0002 -2.7266 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.1040 0.0798 2.1724 0.0998 0.0615 0.2122 0.0105 0.2510 :VZZ002: EFG INSIDE SPHERE 2 = -4.172383 UP TO R = 2.11000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 60.000000 :SUM : SUM OF EIGENVALUES = -103.141566157 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 76.991825349 = 26.1542056949 sum_i Sigma_oo(i)*n(i)/2= 81.7926886831 *n/2= 81.7401208629 :EORB -0.697986627698 ------- FeSe.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.460829723 Ry :2S 001: 2S -59.385852933 Ry :2PP001: 2P* -51.087922618 Ry :2P 001: 2P -50.170512920 Ry :3S 001: 3S -6.057678925 Ry 2.ATOM Se 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 1417.486 0.000 0.000 -1417.486 :1S 002: 1S -918.025188407 Ry :2S 002: 2S -117.290975349 Ry :2PP002: 2P* -105.138540134 Ry :2P 002: 2P -102.069162828 Ry :3S 002: 3S -14.904398063 Ry :3PP002: 3P* -10.749102322 Ry :3P 002: 3P -10.317555685 Ry ------- FeSe.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.823635 0.000000 14883.057931 14888.881567 :RTO002: 2 54.270105 0.000000 39112.288764 39166.558869 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 6.6149141 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0449365 :NTO002: TOTAL CHARGE IN SPHERE 2 = 31.6462549 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 120.00000 119.99730 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 6.6183365 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0447743 :OTO002: TOTAL CHARGE IN SPHERE 2 = 31.6460575 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 120.00000 120.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0007310 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0001773 :DIS : CHARGE DISTANCE ( 0.0007310 for atom 1 spin 1) 0.0004542 :BIG check (qbig,qrms,qtot) 0.244D-03 0.376D-03 0.454D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 8.77551 DISTAN 0.0000895 :CHARG: CLM CHARGE TOTAL 3.20593 DISTAN 0.0002341 :REDuction and DMIX in Broyd: 1.0991 0.2000 :INFO : Dynamic rescale 0.434D+01 :INFO : Number of Memory Steps 8 Skipping 215 :INFO : Reduction 0.9792 Expected 0.0691 Next 0.0659 All 0.9765 :INFO : Bounds 0.387D-01 0.200D+00 0.152D+01 0.387D-01 :DIRM : MEMORY 8/8 RESCALE 4.344 RED 0.979 PRED 0.069 NEXT 0.066 :INFO : DMIXM and Projections 0.387D-01 0.659D-01 :DIRP : |BROYD|= 0.680D-04 |PRATT|= 0.866D-04 ANGLE= 91.9 DEGREES :DIRB : |BROYD|= 0.163D-03 |PRATT|= 0.544D-03 ANGLE= 65.3 DEGREES MSEC1 MIXING SCHEME WITH 0.039 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 6.6183325 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0447810 :CTO002: TOTAL CHARGE IN SPHERE 2 = 31.6460527 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 120.00000 120.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14812.652418 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 369.376 0.000 0.000 369.376 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 0.000 369.376 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 369.376000000 partial forces ------- FeSe.scf0 -------- --------- :ITE740:740. ITERATION --------- :NATO : 2 INDEPENDEND AND 4 TOTAL ATOMS IN UNITCELL SUBSTANCE: FeSe LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.12881 7.12881 10.43450 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 530.28024 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 80 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.31330E+00 :EFG001: EFG = 0.37291 *10**21 V / m**2 V20 TOT/SRF= 0.32295 -0.05151 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.18645 0.00000 0.00000 -0.18645 0.00000 0.00000 0.00000 -0.18645 0.00000 0.00000 -0.18645 0.00000 0.00000 0.00000 0.37291 0.00000 0.00000 0.37291 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 Se VCOUL-ZERO = 0.13069E+00 :EFG002: EFG = -4.11883 *10**21 V / m**2 V20 TOT/SRF= -3.56702 0.01031 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 2.05942 0.00000 0.00000 2.05942 0.00000 0.00000 0.00000 2.05942 0.00000 0.00000 2.05942 0.00000 0.00000 0.00000 -4.11883 0.00000 0.00000 -4.11883 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 1786.987 0.000 0.000 1786.987 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.5508127E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.5508127E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4437365E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4437365E-03 :DEN : DENSITY INTEGRALS = -6223.953107 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.65973 0.65239 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.42754 -0.65973 -0.76781 v5,v5c,v5x 0.17315 0.65239 -0.47925 :VZERY:v0,v0c,v0x -0.69294 0.00000 -0.69294 v5,v5c,v5x -0.69294 0.00000 -0.69294 :VZERX:v0,v0c,v0x 0.07551 0.75345 -0.67794 v5,v5c,v5x 0.07551 0.75345 -0.67794 ------- FeSe.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5675 E(BOTTOM)= -3.605 E(TOP)= -3.530 LOCAL ORBITAL :E2_0001: E( 2)= 0.2350 E(BOTTOM)= -0.010 E(TOP)= 0.480 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Se :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= 0.3000 APW+lo :E2_0002: E( 2)= -3.1250 E(BOTTOM)= -3.160 E(TOP)= -3.090 LOCAL ORBITAL :E0_0002: E( 0)= -1.0100 E(BOTTOM)= -1.550 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 551LOs: 54 RKM= 7.99 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5715635 -3.5715635 -3.5630949 -3.5630949 -3.5592216 :EIG00006: -3.5573413 -3.1219424 -3.1218829 -3.1214288 -3.1214077 :EIG00011: -3.1210256 -3.1210256 -3.1209778 -3.1209778 -3.1203179 :EIG00016: -3.1202746 -0.6606926 -0.5692934 -0.0391860 0.0779702 :EIG00021: 0.0947729 0.0947729 0.1503096 0.1592980 0.1592980 :EIG00026: 0.2837670 0.2866425 0.3282688 0.3442609 0.3442609 :EIG00031: 0.3773437 0.4275270 0.5277536 0.5277536 0.5881731 :EIG00036: 0.7358175 0.7980303 0.8920700 0.8920700 0.9150288 :EIG00041: 1.2867297 1.3448759 1.3577925 1.3699839 1.3754998 :EIG00046: 1.3789929 1.3789929 1.4300765 1.4677916 1.4677916 :EIG00051: 1.5870879 1.5870879 1.6774040 1.7094488 1.8902474 :EIG00056: 1.9661058 ******************************************************** :KPT : NUMBER OF K-POINTS: 819 ------- FeSe.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00022: 22 0.082074 0.146816 2.00000000 :BAN00023: 23 0.100353 0.157630 2.00000000 :BAN00024: 24 0.121183 0.179281 2.00000000 :BAN00025: 25 0.156309 0.239844 2.00000000 :BAN00026: 26 0.201300 0.287562 2.00000000 :BAN00027: 27 0.222277 0.300046 2.00000000 :BAN00028: 28 0.224541 0.328269 2.00000000 :BAN00029: 29 0.268126 0.358205 1.92507412 :BAN00030: 30 0.268164 0.358205 1.86100439 :BAN00031: 31 0.305635 0.453811 0.11788201 :BAN00032: 32 0.305900 0.455048 0.09603304 :BAN00033: 33 0.392231 0.527754 0.00000000 :BAN00034: 34 0.392231 0.527754 0.00000000 :BAN00035: 35 0.588173 0.851684 0.00000000 :BAN00036: 36 0.695020 0.862275 0.00000000 :BAN00037: 37 0.771280 0.970618 0.00000000 Energy to separate low and high energystates: -0.08919 :NLDA : NUMBER OF ELECTRONS = 60.000 :FLDA : F E R M I - ENERGY = 0.82879 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 60.000 :FER : F E R M I - ENERGY = 0.42209 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.045864 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3851 6.4397 6.1768 0.0345 2.1286 4.3111 0.0000 1.3600 1.2264 1.2412 2.3492 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0624 -0.6213 6.0476 -3.5345 0.0564 -0.6158 0.0065 -0.7519 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3227 0.0524 0.3921 0.1025 6.1204 0.2523 0.0281 0.1455 :VZZ001: EFG INSIDE SPHERE 1 = 0.674184 UP TO R = 2.38000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.646658 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.4031 2.187110.0434 0.0107 0.7444 1.4428 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: 1.2991 -0.5905 0.0147 -0.6850 9.9819 -3.1211 0.0002 -2.7266 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.1040 0.0798 2.1724 0.0998 0.0615 0.2122 0.0105 0.2510 :VZZ002: EFG INSIDE SPHERE 2 = -4.172250 UP TO R = 2.11000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 60.000000 :SUM : SUM OF EIGENVALUES = -103.141562730 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 76.991825349 = 26.1542056949 sum_i Sigma_oo(i)*n(i)/2= 81.7926886831 *n/2= 81.7401208629 :EORB -0.697986627698 ------- FeSe.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.460832277 Ry :2S 001: 2S -59.385854621 Ry :2PP001: 2P* -51.087924454 Ry :2P 001: 2P -50.170514742 Ry :3S 001: 3S -6.057677959 Ry 2.ATOM Se 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 1417.557 0.000 0.000 -1417.557 :1S 002: 1S -918.025182833 Ry :2S 002: 2S -117.290971639 Ry :2PP002: 2P* -105.138536072 Ry :2P 002: 2P -102.069158815 Ry :3S 002: 3S -14.904398424 Ry :3PP002: 3P* -10.749102674 Ry :3P 002: 3P -10.317556103 Ry ------- FeSe.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.823627 0.000000 14883.058032 14888.881659 :RTO002: 2 54.270153 0.000000 39112.288669 39166.558822 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 6.6149153 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0449305 :NTO002: TOTAL CHARGE IN SPHERE 2 = 31.6462603 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 120.00000 119.99730 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 6.6183325 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0447810 :OTO002: TOTAL CHARGE IN SPHERE 2 = 31.6460527 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 120.00000 120.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0007293 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0001869 :DIS : CHARGE DISTANCE ( 0.0007293 for atom 1 spin 1) 0.0004581 :BIG check (qbig,qrms,qtot) 0.243D-03 0.376D-03 0.458D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 8.77550 DISTAN 0.0000897 :CHARG: CLM CHARGE TOTAL 3.20593 DISTAN 0.0002317 :REDuction and DMIX in Broyd: 1.0991 0.2000 :INFO : Dynamic rescale 0.443D+01 :INFO : Number of Memory Steps 8 Skipping 216 :INFO : Reduction 0.9964 Expected 0.0659 Next 0.0659 All 0.9902 :INFO : Bounds 0.391D-01 0.200D+00 0.152D+01 0.391D-01 :DIRM : MEMORY 8/8 RESCALE 4.433 RED 0.996 PRED 0.066 NEXT 0.066 :INFO : DMIXM and Projections 0.391D-01 0.659D-01 :DIRP : |BROYD|= 0.124D-03 |PRATT|= 0.895D-04 ANGLE= 99.8 DEGREES :DIRB : |BROYD|= 0.278D-03 |PRATT|= 0.545D-03 ANGLE= 68.0 DEGREES MSEC1 MIXING SCHEME WITH 0.039 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 6.6183325 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0447899 :CTO002: TOTAL CHARGE IN SPHERE 2 = 31.6460438 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 120.00000 120.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14812.652417 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 369.430 0.000 0.000 369.430 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 369.430 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 369.430000000 partial forces ------- FeSe.scf0 -------- --------- :ITE741:741. ITERATION --------- :NATO : 2 INDEPENDEND AND 4 TOTAL ATOMS IN UNITCELL SUBSTANCE: FeSe LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.12881 7.12881 10.43450 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 530.28024 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 80 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.31330E+00 :EFG001: EFG = 0.37458 *10**21 V / m**2 V20 TOT/SRF= 0.32440 -0.05152 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.18729 0.00000 0.00000 -0.18729 0.00000 0.00000 0.00000 -0.18729 0.00000 0.00000 -0.18729 0.00000 0.00000 0.00000 0.37458 0.00000 0.00000 0.37458 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 Se VCOUL-ZERO = 0.13069E+00 :EFG002: EFG = -4.12319 *10**21 V / m**2 V20 TOT/SRF= -3.57079 0.01031 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 2.06160 0.00000 0.00000 2.06160 0.00000 0.00000 0.00000 2.06160 0.00000 0.00000 2.06160 0.00000 0.00000 0.00000 -4.12319 0.00000 0.00000 -4.12319 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 1787.298 0.000 0.000 1787.298 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.5508207E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.5508207E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4437660E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4437660E-03 :DEN : DENSITY INTEGRALS = -6223.952825 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.65974 0.65240 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.42754 -0.65974 -0.76780 v5,v5c,v5x 0.17315 0.65240 -0.47925 :VZERY:v0,v0c,v0x -0.69294 0.00000 -0.69294 v5,v5c,v5x -0.69294 0.00000 -0.69294 :VZERX:v0,v0c,v0x 0.07551 0.75345 -0.67794 v5,v5c,v5x 0.07551 0.75345 -0.67794 ------- FeSe.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5675 E(BOTTOM)= -3.605 E(TOP)= -3.530 LOCAL ORBITAL :E2_0001: E( 2)= 0.2350 E(BOTTOM)= -0.010 E(TOP)= 0.480 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Se :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= 0.3000 APW+lo :E2_0002: E( 2)= -3.1250 E(BOTTOM)= -3.160 E(TOP)= -3.090 LOCAL ORBITAL :E0_0002: E( 0)= -1.0100 E(BOTTOM)= -1.550 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 551LOs: 54 RKM= 7.99 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5715624 -3.5715624 -3.5630937 -3.5630937 -3.5592272 :EIG00006: -3.5573469 -3.1219465 -3.1218869 -3.1214328 -3.1214118 :EIG00011: -3.1210288 -3.1210288 -3.1209809 -3.1209809 -3.1203207 :EIG00016: -3.1202774 -0.6606957 -0.5692969 -0.0391876 0.0779694 :EIG00021: 0.0947702 0.0947702 0.1503098 0.1592955 0.1592955 :EIG00026: 0.2837641 0.2866404 0.3282701 0.3442587 0.3442587 :EIG00031: 0.3773451 0.4275277 0.5277516 0.5277516 0.5881712 :EIG00036: 0.7358163 0.7980291 0.8920691 0.8920691 0.9150282 :EIG00041: 1.2867305 1.3448774 1.3577908 1.3699836 1.3755005 :EIG00046: 1.3789911 1.3789911 1.4300746 1.4677917 1.4677917 :EIG00051: 1.5870880 1.5870880 1.6774040 1.7094475 1.8902457 :EIG00056: 1.9661058 ******************************************************** :KPT : NUMBER OF K-POINTS: 819 ------- FeSe.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00022: 22 0.082072 0.146814 2.00000000 :BAN00023: 23 0.100352 0.157630 2.00000000 :BAN00024: 24 0.121181 0.179278 2.00000000 :BAN00025: 25 0.156309 0.239844 2.00000000 :BAN00026: 26 0.201298 0.287559 2.00000000 :BAN00027: 27 0.222276 0.300045 2.00000000 :BAN00028: 28 0.224539 0.328270 2.00000000 :BAN00029: 29 0.268125 0.358203 1.92507885 :BAN00030: 30 0.268162 0.358203 1.86100854 :BAN00031: 31 0.305633 0.453811 0.11788141 :BAN00032: 32 0.305898 0.455047 0.09603120 :BAN00033: 33 0.392229 0.527752 0.00000000 :BAN00034: 34 0.392229 0.527752 0.00000000 :BAN00035: 35 0.588171 0.851682 0.00000000 :BAN00036: 36 0.695019 0.862275 0.00000000 :BAN00037: 37 0.771281 0.970617 0.00000000 Energy to separate low and high energystates: -0.08919 :NLDA : NUMBER OF ELECTRONS = 60.000 :FLDA : F E R M I - ENERGY = 0.82879 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 60.000 :FER : F E R M I - ENERGY = 0.42209 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.045866 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3851 6.4397 6.1768 0.0345 2.1286 4.3111 0.0000 1.3601 1.2264 1.2412 2.3492 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0624 -0.6213 6.0476 -3.5345 0.0564 -0.6158 0.0065 -0.7519 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3227 0.0524 0.3921 0.1025 6.1204 0.2523 0.0281 0.1455 :VZZ001: EFG INSIDE SPHERE 1 = 0.672165 UP TO R = 2.38000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.646662 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.4031 2.187110.0434 0.0107 0.7444 1.4428 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: 1.2991 -0.5905 0.0147 -0.6849 9.9819 -3.1211 0.0002 -2.7267 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.1040 0.0798 2.1724 0.0998 0.0615 0.2122 0.0105 0.2510 :VZZ002: EFG INSIDE SPHERE 2 = -4.171938 UP TO R = 2.11000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 60.000000 :SUM : SUM OF EIGENVALUES = -103.141695374 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 76.991825349 = 26.1542056949 sum_i Sigma_oo(i)*n(i)/2= 81.7926886831 *n/2= 81.7401208629 :EORB -0.697986627698 ------- FeSe.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.460840870 Ry :2S 001: 2S -59.385860688 Ry :2PP001: 2P* -51.087930910 Ry :2P 001: 2P -50.170521163 Ry :3S 001: 3S -6.057679036 Ry 2.ATOM Se 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 1417.729 0.000 0.000 -1417.729 :1S 002: 1S -918.025178499 Ry :2S 002: 2S -117.290970132 Ry :2PP002: 2P* -105.138534054 Ry :2P 002: 2P -102.069156867 Ry :3S 002: 3S -14.904401924 Ry :3PP002: 3P* -10.749106140 Ry :3P 002: 3P -10.317559638 Ry ------- FeSe.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.823629 0.000000 14883.058255 14888.881884 :RTO002: 2 54.270273 0.000000 39112.288585 39166.558858 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 6.6149030 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0449326 :NTO002: TOTAL CHARGE IN SPHERE 2 = 31.6462644 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 120.00000 119.99730 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 6.6183325 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0447899 :OTO002: TOTAL CHARGE IN SPHERE 2 = 31.6460438 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 120.00000 120.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0007278 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0001986 :DIS : CHARGE DISTANCE ( 0.0007278 for atom 1 spin 1) 0.0004632 :BIG check (qbig,qrms,qtot) 0.243D-03 0.377D-03 0.463D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 8.77546 DISTAN 0.0000908 :CHARG: CLM CHARGE TOTAL 3.20593 DISTAN 0.0002288 :REDuction and DMIX in Broyd: 1.0991 0.2000 :INFO : Dynamic rescale 0.507D+01 :INFO : Number of Memory Steps 8 Skipping 217 :INFO : Reduction 0.9997 Expected 0.0659 Next 0.3835 All 0.9882 :INFO : Bounds 0.396D-01 0.200D+00 0.261D+00 0.396D-01 :DIRM : MEMORY 8/8 RESCALE 5.067 RED 1.000 PRED 0.066 NEXT 0.383 :INFO : DMIXM and Projections 0.396D-01 0.383D+00 :DIRP : |BROYD|= 0.208D-02 |PRATT|= 0.105D-03 ANGLE= 50.5 DEGREES :DIRB : |BROYD|= 0.794D-02 |PRATT|= 0.547D-03 ANGLE= 37.9 DEGREES MSEC1 MIXING SCHEME WITH 0.040 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 6.6180819 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0447859 :CTO002: TOTAL CHARGE IN SPHERE 2 = 31.6461732 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 120.00000 120.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14812.652417 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 369.569 0.000 0.000 369.569 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 0.000 369.569 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 369.569000000 partial forces ------- FeSe.scf0 -------- --------- :ITE742:742. ITERATION --------- :NATO : 2 INDEPENDEND AND 4 TOTAL ATOMS IN UNITCELL SUBSTANCE: FeSe LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.12881 7.12881 10.43450 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 530.28024 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 80 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.31330E+00 :EFG001: EFG = 0.46404 *10**21 V / m**2 V20 TOT/SRF= 0.40187 -0.05139 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.23202 0.00000 0.00000 -0.23202 0.00000 0.00000 0.00000 -0.23202 0.00000 0.00000 -0.23202 0.00000 0.00000 0.00000 0.46404 0.00000 0.00000 0.46404 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 Se VCOUL-ZERO = 0.13072E+00 :EFG002: EFG = -4.12099 *10**21 V / m**2 V20 TOT/SRF= -3.56888 0.01026 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 2.06050 0.00000 0.00000 2.06050 0.00000 0.00000 0.00000 2.06050 0.00000 0.00000 2.06050 0.00000 0.00000 0.00000 -4.12099 0.00000 0.00000 -4.12099 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 1784.020 0.000 0.000 1784.020 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.5509226E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.5509226E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4443320E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4443320E-03 :DEN : DENSITY INTEGRALS = -6223.963791 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.65958 0.65237 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.42740 -0.65958 -0.76781 v5,v5c,v5x 0.17313 0.65237 -0.47924 :VZERY:v0,v0c,v0x -0.69294 0.00000 -0.69294 v5,v5c,v5x -0.69294 0.00000 -0.69294 :VZERX:v0,v0c,v0x 0.07553 0.75346 -0.67794 v5,v5c,v5x 0.07553 0.75346 -0.67794 ------- FeSe.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5675 E(BOTTOM)= -3.605 E(TOP)= -3.530 LOCAL ORBITAL :E2_0001: E( 2)= 0.2350 E(BOTTOM)= -0.010 E(TOP)= 0.480 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Se :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= 0.3000 APW+lo :E2_0002: E( 2)= -3.1250 E(BOTTOM)= -3.160 E(TOP)= -3.090 LOCAL ORBITAL :E0_0002: E( 0)= -1.0100 E(BOTTOM)= -1.550 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 551LOs: 54 RKM= 7.99 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5713402 -3.5713402 -3.5628705 -3.5628705 -3.5593677 :EIG00006: -3.5574876 -3.1218703 -3.1218108 -3.1213568 -3.1213358 :EIG00011: -3.1209516 -3.1209516 -3.1209038 -3.1209038 -3.1202434 :EIG00016: -3.1202001 -0.6606500 -0.5692460 -0.0391630 0.0781084 :EIG00021: 0.0947900 0.0947900 0.1505080 0.1593282 0.1593282 :EIG00026: 0.2837084 0.2865953 0.3285199 0.3442723 0.3442723 :EIG00031: 0.3775854 0.4275690 0.5277760 0.5277760 0.5881994 :EIG00036: 0.7359219 0.7980052 0.8921159 0.8921159 0.9149948 :EIG00041: 1.2867437 1.3448820 1.3578143 1.3700194 1.3755149 :EIG00046: 1.3790195 1.3790195 1.4300893 1.4678069 1.4678069 :EIG00051: 1.5871077 1.5871077 1.6774164 1.7094542 1.8902790 :EIG00056: 1.9661711 ******************************************************** :KPT : NUMBER OF K-POINTS: 819 ------- FeSe.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00022: 22 0.082091 0.146886 2.00000000 :BAN00023: 23 0.100469 0.157821 2.00000000 :BAN00024: 24 0.121241 0.179312 2.00000000 :BAN00025: 25 0.156500 0.239982 2.00000000 :BAN00026: 26 0.201341 0.287502 2.00000000 :BAN00027: 27 0.222393 0.300008 2.00000000 :BAN00028: 28 0.224555 0.328520 2.00000000 :BAN00029: 29 0.268181 0.358221 1.92530406 :BAN00030: 30 0.268181 0.358221 1.86097931 :BAN00031: 31 0.305643 0.453870 0.11782991 :BAN00032: 32 0.305908 0.455104 0.09588672 :BAN00033: 33 0.392309 0.527776 0.00000000 :BAN00034: 34 0.392309 0.527776 0.00000000 :BAN00035: 35 0.588199 0.851704 0.00000000 :BAN00036: 36 0.695035 0.862305 0.00000000 :BAN00037: 37 0.771326 0.970668 0.00000000 Energy to separate low and high energystates: -0.08916 :NLDA : NUMBER OF ELECTRONS = 60.000 :FLDA : F E R M I - ENERGY = 0.82887 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 60.000 :FER : F E R M I - ENERGY = 0.42219 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.045644 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3851 6.4397 6.1766 0.0345 2.1286 4.3111 0.0000 1.3607 1.2252 1.2405 2.3502 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0624 -0.6212 6.0476 -3.5344 0.0564 -0.6157 0.0065 -0.7518 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3227 0.0524 0.3921 0.1025 6.1202 0.2524 0.0281 0.1456 :VZZ001: EFG INSIDE SPHERE 1 = 0.567190 UP TO R = 2.38000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.646669 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.4031 2.187210.0434 0.0107 0.7444 1.4428 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: 1.2991 -0.5904 0.0147 -0.6850 9.9819 -3.1210 0.0002 -2.7263 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.1040 0.0798 2.1725 0.0998 0.0615 0.2123 0.0105 0.2510 :VZZ002: EFG INSIDE SPHERE 2 = -4.174427 UP TO R = 2.11000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 60.000000 :SUM : SUM OF EIGENVALUES = -103.137358527 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 76.991825349 = 26.1542056949 sum_i Sigma_oo(i)*n(i)/2= 81.7926886831 *n/2= 81.7401208629 :EORB -0.697986627698 ------- FeSe.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.460658644 Ry :2S 001: 2S -59.385687950 Ry :2PP001: 2P* -51.087755851 Ry :2P 001: 2P -50.170346323 Ry :3S 001: 3S -6.057572612 Ry 2.ATOM Se 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 1415.730 0.000 0.000 -1415.730 :1S 002: 1S -918.025098921 Ry :2S 002: 2S -117.290898570 Ry :2PP002: 2P* -105.138461821 Ry :2P 002: 2P -102.069084733 Ry :3S 002: 3S -14.904323622 Ry :3PP002: 3P* -10.749027972 Ry :3P 002: 3P -10.317481377 Ry ------- FeSe.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.823829 0.000000 14883.057176 14888.881005 :RTO002: 2 54.268738 0.000000 39112.288716 39166.557454 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 6.6153314 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0447108 :NTO002: TOTAL CHARGE IN SPHERE 2 = 31.6462719 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 120.00000 119.99730 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 6.6180819 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0447859 :OTO002: TOTAL CHARGE IN SPHERE 2 = 31.6461732 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 120.00000 120.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0003319 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000972 :DIS : CHARGE DISTANCE ( 0.0003319 for atom 1 spin 1) 0.0002145 :BIG check (qbig,qrms,qtot) 0.111D-03 0.173D-03 0.215D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 8.77595 DISTAN 0.0000636 :CHARG: CLM CHARGE TOTAL 3.20593 DISTAN 0.0000785 :REDuction and DMIX in Broyd: 1.0996 0.2000 :INFO : Dynamic rescale 0.482D+01 :INFO : Number of Memory Steps 8 Skipping 218 :INFO : Reduction 0.5519 Expected 0.3835 Next 0.9983 All 0.3609 :INFO : Bounds 0.791D-01 0.200D+00 0.100D+00 0.791D-01 :DIRM : MEMORY 8/8 RESCALE 4.820 RED 0.552 PRED 0.383 NEXT 0.998 :INFO : DMIXM and Projections 0.791D-01 0.998D+00 :DIRP : |BROYD|= 0.138D-03 |PRATT|= 0.140D-03 ANGLE= 17.7 DEGREES :DIRB : |BROYD|= 0.401D-03 |PRATT|= 0.394D-03 ANGLE= 13.0 DEGREES MSEC1 MIXING SCHEME WITH 0.079 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 6.6180792 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0447763 :CTO002: TOTAL CHARGE IN SPHERE 2 = 31.6461842 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 120.00000 120.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14812.652379 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 368.290 0.000 0.000 368.290 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 368.290 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 368.290000000 partial forces ------- FeSe.scf0 -------- --------- :ITE743:743. ITERATION --------- :NATO : 2 INDEPENDEND AND 4 TOTAL ATOMS IN UNITCELL SUBSTANCE: FeSe LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.12881 7.12881 10.43450 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 530.28024 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 80 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.31329E+00 :EFG001: EFG = 0.46629 *10**21 V / m**2 V20 TOT/SRF= 0.40381 -0.05140 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.23314 0.00000 0.00000 -0.23314 0.00000 0.00000 0.00000 -0.23314 0.00000 0.00000 -0.23314 0.00000 0.00000 0.00000 0.46629 0.00000 0.00000 0.46629 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 Se VCOUL-ZERO = 0.13072E+00 :EFG002: EFG = -4.12127 *10**21 V / m**2 V20 TOT/SRF= -3.56912 0.01026 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 2.06063 0.00000 0.00000 2.06063 0.00000 0.00000 0.00000 2.06063 0.00000 0.00000 2.06063 0.00000 0.00000 0.00000 -4.12127 0.00000 0.00000 -4.12127 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 1784.786 0.000 0.000 1784.786 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.5509493E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.5509493E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4443188E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4443188E-03 :DEN : DENSITY INTEGRALS = -6223.964345 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.65960 0.65240 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.42741 -0.65960 -0.76781 v5,v5c,v5x 0.17315 0.65240 -0.47924 :VZERY:v0,v0c,v0x -0.69294 0.00000 -0.69294 v5,v5c,v5x -0.69294 0.00000 -0.69294 :VZERX:v0,v0c,v0x 0.07552 0.75347 -0.67794 v5,v5c,v5x 0.07552 0.75347 -0.67794 ------- FeSe.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5675 E(BOTTOM)= -3.605 E(TOP)= -3.530 LOCAL ORBITAL :E2_0001: E( 2)= 0.2350 E(BOTTOM)= -0.010 E(TOP)= 0.480 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Se :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= 0.3000 APW+lo :E2_0002: E( 2)= -3.1250 E(BOTTOM)= -3.160 E(TOP)= -3.090 LOCAL ORBITAL :E0_0002: E( 0)= -1.0100 E(BOTTOM)= -1.550 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 551LOs: 54 RKM= 7.99 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5713383 -3.5713383 -3.5628685 -3.5628685 -3.5593762 :EIG00006: -3.5574961 -3.1218634 -3.1218039 -3.1213499 -3.1213288 :EIG00011: -3.1209448 -3.1209448 -3.1208970 -3.1208970 -3.1202366 :EIG00016: -3.1201933 -0.6606512 -0.5692463 -0.0391636 0.0781063 :EIG00021: 0.0947847 0.0947847 0.1505051 0.1593255 0.1593255 :EIG00026: 0.2837011 0.2865915 0.3285201 0.3442680 0.3442680 :EIG00031: 0.3775868 0.4275751 0.5277773 0.5277773 0.5881962 :EIG00036: 0.7359192 0.7980026 0.8921149 0.8921149 0.9149920 :EIG00041: 1.2867488 1.3448850 1.3578151 1.3700223 1.3755162 :EIG00046: 1.3790121 1.3790121 1.4300867 1.4678105 1.4678105 :EIG00051: 1.5871129 1.5871129 1.6774151 1.7094511 1.8902772 :EIG00056: 1.9661733 ******************************************************** :KPT : NUMBER OF K-POINTS: 819 ------- FeSe.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00022: 22 0.082087 0.146885 2.00000000 :BAN00023: 23 0.100468 0.157818 2.00000000 :BAN00024: 24 0.121237 0.179308 2.00000000 :BAN00025: 25 0.156497 0.239979 2.00000000 :BAN00026: 26 0.201336 0.287495 2.00000000 :BAN00027: 27 0.222389 0.300007 2.00000000 :BAN00028: 28 0.224548 0.328520 2.00000000 :BAN00029: 29 0.268175 0.358216 1.92531089 :BAN00030: 30 0.268175 0.358216 1.86099209 :BAN00031: 31 0.305637 0.453871 0.11782611 :BAN00032: 32 0.305902 0.455105 0.09588180 :BAN00033: 33 0.392307 0.527777 0.00000000 :BAN00034: 34 0.392307 0.527777 0.00000000 :BAN00035: 35 0.588196 0.851700 0.00000000 :BAN00036: 36 0.695035 0.862307 0.00000000 :BAN00037: 37 0.771328 0.970668 0.00000000 Energy to separate low and high energystates: -0.08916 :NLDA : NUMBER OF ELECTRONS = 60.000 :FLDA : F E R M I - ENERGY = 0.82886 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 60.000 :FER : F E R M I - ENERGY = 0.42230 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.045122 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3851 6.4398 6.1760 0.0345 2.1286 4.3112 0.0000 1.3615 1.2203 1.2409 2.3532 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0624 -0.6212 6.0476 -3.5344 0.0564 -0.6157 0.0065 -0.7518 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3227 0.0523 0.3922 0.1026 6.1195 0.2524 0.0281 0.1457 :VZZ001: EFG INSIDE SPHERE 1 = 0.369378 UP TO R = 2.38000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.646808 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.4031 2.187210.0434 0.0107 0.7445 1.4427 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: 1.2991 -0.5904 0.0147 -0.6849 9.9819 -3.1210 0.0002 -2.7263 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.1040 0.0797 2.1725 0.0999 0.0615 0.2124 0.0105 0.2511 :VZZ002: EFG INSIDE SPHERE 2 = -4.205404 UP TO R = 2.11000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 60.000000 :SUM : SUM OF EIGENVALUES = -103.137324218 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 76.9952230478 = 26.1549527493 sum_i Sigma_oo(i)*n(i)/2= 81.7973013632 *n/2= 81.7810209013 :EORB -0.703499370434 ------- FeSe.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.460645546 Ry :2S 001: 2S -59.385674942 Ry :2PP001: 2P* -51.087742568 Ry :2P 001: 2P -50.170333070 Ry :3S 001: 3S -6.057573196 Ry 2.ATOM Se 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 1416.146 0.000 0.000 -1416.146 :1S 002: 1S -918.025092619 Ry :2S 002: 2S -117.290892186 Ry :2PP002: 2P* -105.138455474 Ry :2P 002: 2P -102.069078381 Ry :3S 002: 3S -14.904316598 Ry :3PP002: 3P* -10.749020968 Ry :3P 002: 3P -10.317474372 Ry ------- FeSe.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.823742 0.000000 14883.056822 14888.880564 :RTO002: 2 54.269868 0.000000 39112.288693 39166.558560 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 6.6160990 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0441886 :NTO002: TOTAL CHARGE IN SPHERE 2 = 31.6464103 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 120.00000 119.99730 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 6.6180792 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0447763 :OTO002: TOTAL CHARGE IN SPHERE 2 = 31.6461842 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 120.00000 120.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0004529 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0002079 :DIS : CHARGE DISTANCE ( 0.0004529 for atom 1 spin 1) 0.0003304 :BIG check (qbig,qrms,qtot) 0.151D-03 0.249D-03 0.330D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 8.77597 DISTAN 0.0001430 :CHARG: CLM CHARGE TOTAL 3.20593 DISTAN 0.0002798 :REDuction and DMIX in Broyd: 1.0993 0.2000 :INFO : Dynamic rescale 0.477D+01 :INFO : Number of Memory Steps 8 Skipping 219 :INFO : Reduction 2.9784 Expected 0.9983 Next 0.2605 All 3.4279 :INFO : Bounds 0.396D-01 0.200D+00 0.384D+00 0.396D-01 :DIRM : MEMORY 8/8 RESCALE 4.770 RED 2.978 PRED 0.998 NEXT 0.261 :INFO : DMIXM and Projections 0.396D-01 0.261D+00 :DIRP : |BROYD|= 0.139D-02 |PRATT|= 0.155D-03 ANGLE= 146.9 DEGREES :DIRB : |BROYD|= 0.597D-02 |PRATT|= 0.674D-03 ANGLE= 160.9 DEGREES MSEC1 MIXING SCHEME WITH 0.040 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 6.6179658 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0447945 :CTO002: TOTAL CHARGE IN SPHERE 2 = 31.6462226 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 120.00000 120.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14812.657912 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 368.640 0.000 0.000 368.640 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 368.640 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 368.640000000 partial forces ------- FeSe.scf0 -------- --------- :ITE744:744. ITERATION --------- :NATO : 2 INDEPENDEND AND 4 TOTAL ATOMS IN UNITCELL SUBSTANCE: FeSe LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.12881 7.12881 10.43450 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 530.28024 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 80 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.31329E+00 :EFG001: EFG = 0.52267 *10**21 V / m**2 V20 TOT/SRF= 0.45264 -0.05134 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.26133 0.00000 0.00000 -0.26133 0.00000 0.00000 0.00000 -0.26133 0.00000 0.00000 -0.26133 0.00000 0.00000 0.00000 0.52267 0.00000 0.00000 0.52267 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 Se VCOUL-ZERO = 0.13074E+00 :EFG002: EFG = -4.12019 *10**21 V / m**2 V20 TOT/SRF= -3.56819 0.01023 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 2.06009 0.00000 0.00000 2.06009 0.00000 0.00000 0.00000 2.06009 0.00000 0.00000 2.06009 0.00000 0.00000 0.00000 -4.12019 0.00000 0.00000 -4.12019 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 1783.405 0.000 0.000 1783.405 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.5509174E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.5509174E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4447807E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4447807E-03 :DEN : DENSITY INTEGRALS = -6223.970103 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.65949 0.65238 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.42731 -0.65949 -0.76782 v5,v5c,v5x 0.17314 0.65238 -0.47924 :VZERY:v0,v0c,v0x -0.69294 0.00000 -0.69294 v5,v5c,v5x -0.69294 0.00000 -0.69294 :VZERX:v0,v0c,v0x 0.07553 0.75347 -0.67794 v5,v5c,v5x 0.07553 0.75347 -0.67794 ------- FeSe.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5675 E(BOTTOM)= -3.605 E(TOP)= -3.530 LOCAL ORBITAL :E2_0001: E( 2)= 0.2350 E(BOTTOM)= -0.010 E(TOP)= 0.480 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Se :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= 0.3000 APW+lo :E2_0002: E( 2)= -3.1250 E(BOTTOM)= -3.160 E(TOP)= -3.090 LOCAL ORBITAL :E0_0002: E( 0)= -1.0100 E(BOTTOM)= -1.550 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 551LOs: 54 RKM= 7.99 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5711878 -3.5711878 -3.5627171 -3.5627171 -3.5594573 :EIG00006: -3.5575773 -3.1218427 -3.1217832 -3.1213293 -3.1213083 :EIG00011: -3.1209236 -3.1209236 -3.1208758 -3.1208758 -3.1202153 :EIG00016: -3.1201720 -0.6606348 -0.5692287 -0.0391525 0.0781949 :EIG00021: 0.0947959 0.0947959 0.1506356 0.1593398 0.1593398 :EIG00026: 0.2836730 0.2865681 0.3286881 0.3442808 0.3442808 :EIG00031: 0.3777465 0.4275971 0.5277891 0.5277891 0.5882083 :EIG00036: 0.7359862 0.7979882 0.8921412 0.8921412 0.9149700 :EIG00041: 1.2867556 1.3448906 1.3578235 1.3700407 1.3755267 :EIG00046: 1.3790288 1.3790288 1.4300890 1.4678166 1.4678166 :EIG00051: 1.5871209 1.5871209 1.6774228 1.7094528 1.8902924 :EIG00056: 1.9662135 ******************************************************** :KPT : NUMBER OF K-POINTS: 819 ------- FeSe.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00022: 22 0.082097 0.146925 2.00000000 :BAN00023: 23 0.100516 0.157943 2.00000000 :BAN00024: 24 0.121272 0.179324 2.00000000 :BAN00025: 25 0.156622 0.240072 2.00000000 :BAN00026: 26 0.201368 0.287466 2.00000000 :BAN00027: 27 0.222466 0.299987 2.00000000 :BAN00028: 28 0.224562 0.328688 2.00000000 :BAN00029: 29 0.268195 0.358231 1.92545546 :BAN00030: 30 0.268195 0.358231 1.86096598 :BAN00031: 31 0.305651 0.453908 0.11779076 :BAN00032: 32 0.305915 0.455141 0.09578779 :BAN00033: 33 0.392363 0.527789 0.00000000 :BAN00034: 34 0.392363 0.527789 0.00000000 :BAN00035: 35 0.588208 0.851708 0.00000000 :BAN00036: 36 0.695045 0.862324 0.00000000 :BAN00037: 37 0.771357 0.970698 0.00000000 Energy to separate low and high energystates: -0.08915 :NLDA : NUMBER OF ELECTRONS = 60.000 :FLDA : F E R M I - ENERGY = 0.82892 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 60.000 :FER : F E R M I - ENERGY = 0.42236 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.044900 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3851 6.4398 6.1757 0.0345 2.1286 4.3112 0.0000 1.3619 1.2195 1.2405 2.3538 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0624 -0.6212 6.0476 -3.5344 0.0564 -0.6157 0.0065 -0.7518 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3227 0.0523 0.3922 0.1026 6.1193 0.2524 0.0281 0.1457 :VZZ001: EFG INSIDE SPHERE 1 = 0.302216 UP TO R = 2.38000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.646880 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.4031 2.187310.0434 0.0107 0.7446 1.4428 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: 1.2991 -0.5904 0.0147 -0.6850 9.9819 -3.1210 0.0002 -2.7261 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.1040 0.0798 2.1726 0.0999 0.0615 0.2125 0.0105 0.2511 :VZZ002: EFG INSIDE SPHERE 2 = -4.207153 UP TO R = 2.11000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 60.000000 :SUM : SUM OF EIGENVALUES = -103.135058790 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 76.9952230478 = 26.1549527493 sum_i Sigma_oo(i)*n(i)/2= 81.7973013632 *n/2= 81.7810209013 :EORB -0.703499370434 ------- FeSe.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.460523591 Ry :2S 001: 2S -59.385559324 Ry :2PP001: 2P* -51.087625600 Ry :2P 001: 2P -50.170216231 Ry :3S 001: 3S -6.057496214 Ry 2.ATOM Se 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 1415.299 0.000 0.000 -1415.299 :1S 002: 1S -918.025059662 Ry :2S 002: 2S -117.290868032 Ry :2PP002: 2P* -105.138430147 Ry :2P 002: 2P -102.069053218 Ry :3S 002: 3S -14.904295356 Ry :3PP002: 3P* -10.748999664 Ry :3P 002: 3P -10.317453065 Ry ------- FeSe.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.823793 0.000000 14883.056423 14888.880216 :RTO002: 2 54.269364 0.000000 39112.288669 39166.558033 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 6.6163980 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0439672 :NTO002: TOTAL CHARGE IN SPHERE 2 = 31.6464822 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 120.00000 119.99730 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 6.6179658 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0447945 :OTO002: TOTAL CHARGE IN SPHERE 2 = 31.6462226 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 120.00000 120.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0007542 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0002384 :DIS : CHARGE DISTANCE ( 0.0007542 for atom 1 spin 1) 0.0004963 :BIG check (qbig,qrms,qtot) 0.251D-03 0.395D-03 0.496D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 8.77608 DISTAN 0.0001968 :CHARG: CLM CHARGE TOTAL 3.20593 DISTAN 0.0004249 :REDuction and DMIX in Broyd: 1.0990 0.2000 :INFO : Dynamic rescale 0.475D+01 :INFO : Number of Memory Steps 8 Skipping 220 :INFO : Reduction 1.4495 Expected 0.2605 Next 0.1693 All 1.5116 :INFO : Bounds 0.262D-01 0.200D+00 0.591D+00 0.262D-01 :DIRM : MEMORY 8/8 RESCALE 4.746 RED 1.449 PRED 0.261 NEXT 0.169 :INFO : DMIXM and Projections 0.262D-01 0.169D+00 :DIRP : |BROYD|= 0.139D-02 |PRATT|= 0.141D-03 ANGLE= 27.2 DEGREES :DIRB : |BROYD|= 0.594D-02 |PRATT|= 0.674D-03 ANGLE= 19.9 DEGREES MSEC1 MIXING SCHEME WITH 0.026 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 6.6180257 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0447665 :CTO002: TOTAL CHARGE IN SPHERE 2 = 31.6462206 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 120.00000 120.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14812.657872 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 368.106 0.000 0.000 368.106 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 0.000 368.106 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 368.106000000 partial forces ------- FeSe.scf0 -------- --------- :ITE745:745. ITERATION --------- :NATO : 2 INDEPENDEND AND 4 TOTAL ATOMS IN UNITCELL SUBSTANCE: FeSe LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.12881 7.12881 10.43450 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 530.28024 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 80 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.31329E+00 :EFG001: EFG = 0.47530 *10**21 V / m**2 V20 TOT/SRF= 0.41162 -0.05139 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.23765 0.00000 0.00000 -0.23765 0.00000 0.00000 0.00000 -0.23765 0.00000 0.00000 -0.23765 0.00000 0.00000 0.00000 0.47530 0.00000 0.00000 0.47530 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 Se VCOUL-ZERO = 0.13073E+00 :EFG002: EFG = -4.12380 *10**21 V / m**2 V20 TOT/SRF= -3.57131 0.01025 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 2.06190 0.00000 0.00000 2.06190 0.00000 0.00000 0.00000 2.06190 0.00000 0.00000 2.06190 0.00000 0.00000 0.00000 -4.12380 0.00000 0.00000 -4.12380 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 1784.151 0.000 0.000 1784.151 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.5510228E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.5510228E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4443180E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4443180E-03 :DEN : DENSITY INTEGRALS = -6223.965953 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.65959 0.65239 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.42740 -0.65959 -0.76781 v5,v5c,v5x 0.17315 0.65239 -0.47924 :VZERY:v0,v0c,v0x -0.69294 0.00000 -0.69294 v5,v5c,v5x -0.69294 0.00000 -0.69294 :VZERX:v0,v0c,v0x 0.07553 0.75347 -0.67794 v5,v5c,v5x 0.07553 0.75347 -0.67794 ------- FeSe.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5675 E(BOTTOM)= -3.605 E(TOP)= -3.530 LOCAL ORBITAL :E2_0001: E( 2)= 0.2350 E(BOTTOM)= -0.010 E(TOP)= 0.480 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Se :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= 0.3000 APW+lo :E2_0002: E( 2)= -3.1250 E(BOTTOM)= -3.160 E(TOP)= -3.090 LOCAL ORBITAL :E0_0002: E( 0)= -1.0100 E(BOTTOM)= -1.550 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 551LOs: 54 RKM= 7.99 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5713252 -3.5713252 -3.5628553 -3.5628553 -3.5593969 :EIG00006: -3.5575168 -3.1218406 -3.1217811 -3.1213270 -3.1213059 :EIG00011: -3.1209211 -3.1209211 -3.1208733 -3.1208733 -3.1202127 :EIG00016: -3.1201694 -0.6606400 -0.5692334 -0.0391595 0.0781175 :EIG00021: 0.0947861 0.0947861 0.1505188 0.1593316 0.1593316 :EIG00026: 0.2836899 0.2865831 0.3285356 0.3442651 0.3442651 :EIG00031: 0.3776033 0.4275820 0.5277809 0.5277809 0.5882017 :EIG00036: 0.7359279 0.7979994 0.8921206 0.8921206 0.9149897 :EIG00041: 1.2867515 1.3448845 1.3578208 1.3700284 1.3755169 :EIG00046: 1.3790144 1.3790144 1.4300920 1.4678146 1.4678146 :EIG00051: 1.5871179 1.5871179 1.6774165 1.7094528 1.8902834 :EIG00056: 1.9661798 ******************************************************** :KPT : NUMBER OF K-POINTS: 819 ------- FeSe.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00022: 22 0.082089 0.146894 2.00000000 :BAN00023: 23 0.100478 0.157831 2.00000000 :BAN00024: 24 0.121242 0.179314 2.00000000 :BAN00025: 25 0.156510 0.239986 2.00000000 :BAN00026: 26 0.201335 0.287483 2.00000000 :BAN00027: 27 0.222396 0.300000 2.00000000 :BAN00028: 28 0.224544 0.328536 2.00000000 :BAN00029: 29 0.268171 0.358215 1.92532615 :BAN00030: 30 0.268171 0.358215 1.86099153 :BAN00031: 31 0.305632 0.453875 0.11781775 :BAN00032: 32 0.305897 0.455109 0.09586457 :BAN00033: 33 0.392310 0.527781 0.00000000 :BAN00034: 34 0.392310 0.527781 0.00000000 :BAN00035: 35 0.588202 0.851704 0.00000000 :BAN00036: 36 0.695036 0.862310 0.00000000 :BAN00037: 37 0.771333 0.970674 0.00000000 Energy to separate low and high energystates: -0.08916 :NLDA : NUMBER OF ELECTRONS = 60.000 :FLDA : F E R M I - ENERGY = 0.82887 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 60.000 :FER : F E R M I - ENERGY = 0.42230 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.045161 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3851 6.4398 6.1760 0.0345 2.1286 4.3112 0.0000 1.3616 1.2202 1.2409 2.3533 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0624 -0.6212 6.0476 -3.5344 0.0564 -0.6157 0.0065 -0.7518 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3227 0.0523 0.3922 0.1026 6.1196 0.2524 0.0281 0.1457 :VZZ001: EFG INSIDE SPHERE 1 = 0.359637 UP TO R = 2.38000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.646764 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.4031 2.187210.0434 0.0107 0.7445 1.4427 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: 1.2991 -0.5904 0.0147 -0.6849 9.9819 -3.1210 0.0002 -2.7263 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.1040 0.0797 2.1725 0.0999 0.0615 0.2124 0.0105 0.2511 :VZZ002: EFG INSIDE SPHERE 2 = -4.205329 UP TO R = 2.11000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 60.000000 :SUM : SUM OF EIGENVALUES = -103.136695947 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 76.9952230478 = 26.1549527493 sum_i Sigma_oo(i)*n(i)/2= 81.7973013632 *n/2= 81.7810209013 :EORB -0.703499370434 ------- FeSe.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.460636882 Ry :2S 001: 2S -59.385666484 Ry :2PP001: 2P* -51.087733907 Ry :2P 001: 2P -50.170324426 Ry :3S 001: 3S -6.057571092 Ry 2.ATOM Se 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 1415.754 0.000 0.000 -1415.754 :1S 002: 1S -918.025072409 Ry :2S 002: 2S -117.290871728 Ry :2PP002: 2P* -105.138435205 Ry :2P 002: 2P -102.069058087 Ry :3S 002: 3S -14.904292616 Ry :3PP002: 3P* -10.748997073 Ry :3P 002: 3P -10.317450450 Ry ------- FeSe.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.823817 0.000000 14883.056651 14888.880468 :RTO002: 2 54.269480 0.000000 39112.288762 39166.558242 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 6.6161093 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0442278 :NTO002: TOTAL CHARGE IN SPHERE 2 = 31.6463660 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 120.00000 119.99730 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 6.6180257 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0447665 :OTO002: TOTAL CHARGE IN SPHERE 2 = 31.6462206 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 120.00000 120.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0004261 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0001405 :DIS : CHARGE DISTANCE ( 0.0004261 for atom 1 spin 1) 0.0002833 :BIG check (qbig,qrms,qtot) 0.142D-03 0.224D-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 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 8.77613 DISTAN 0.0001433 :CHARG: CLM CHARGE TOTAL 3.20593 DISTAN 0.0002843 :REDuction and DMIX in Broyd: 1.0994 0.2000 :INFO : Dynamic rescale 0.469D+01 :INFO : Number of Memory Steps 8 Skipping 221 :INFO : Reduction 0.6992 Expected 0.1693 Next 0.2615 All 0.6716 :INFO : Bounds 0.390D-01 0.200D+00 0.382D+00 0.390D-01 :DIRM : MEMORY 8/8 RESCALE 4.690 RED 0.699 PRED 0.169 NEXT 0.262 :INFO : DMIXM and Projections 0.390D-01 0.262D+00 :DIRP : |BROYD|= 0.193D-03 |PRATT|= 0.151D-03 ANGLE= 79.8 DEGREES :DIRB : |BROYD|= 0.412D-03 |PRATT|= 0.674D-03 ANGLE= 68.1 DEGREES MSEC1 MIXING SCHEME WITH 0.039 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 6.6179879 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0447730 :CTO002: TOTAL CHARGE IN SPHERE 2 = 31.6462330 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 120.00000 120.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14812.657922 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 368.397 0.000 0.000 368.397 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 0.000 368.397 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 368.397000000 partial forces ------- FeSe.scf0 -------- --------- :ITE746:746. ITERATION --------- :NATO : 2 INDEPENDEND AND 4 TOTAL ATOMS IN UNITCELL SUBSTANCE: FeSe LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.12881 7.12881 10.43450 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 530.28024 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 80 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.31330E+00 :EFG001: EFG = 0.47874 *10**21 V / m**2 V20 TOT/SRF= 0.41460 -0.05138 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.23937 0.00000 0.00000 -0.23937 0.00000 0.00000 0.00000 -0.23937 0.00000 0.00000 -0.23937 0.00000 0.00000 0.00000 0.47874 0.00000 0.00000 0.47874 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 Se VCOUL-ZERO = 0.13074E+00 :EFG002: EFG = -4.12830 *10**21 V / m**2 V20 TOT/SRF= -3.57522 0.01025 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 2.06415 0.00000 0.00000 2.06415 0.00000 0.00000 0.00000 2.06415 0.00000 0.00000 2.06415 0.00000 0.00000 0.00000 -4.12830 0.00000 0.00000 -4.12830 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 1783.376 0.000 0.000 1783.376 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.5510714E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.5510714E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4443178E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4443178E-03 :DEN : DENSITY INTEGRALS = -6223.966510 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.65959 0.65238 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.42740 -0.65959 -0.76781 v5,v5c,v5x 0.17314 0.65238 -0.47924 :VZERY:v0,v0c,v0x -0.69294 0.00000 -0.69294 v5,v5c,v5x -0.69294 0.00000 -0.69294 :VZERX:v0,v0c,v0x 0.07553 0.75347 -0.67794 v5,v5c,v5x 0.07553 0.75347 -0.67794 ------- FeSe.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5675 E(BOTTOM)= -3.605 E(TOP)= -3.530 LOCAL ORBITAL :E2_0001: E( 2)= 0.2350 E(BOTTOM)= -0.010 E(TOP)= 0.480 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Se :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= 0.3000 APW+lo :E2_0002: E( 2)= -3.1250 E(BOTTOM)= -3.160 E(TOP)= -3.090 LOCAL ORBITAL :E0_0002: E( 0)= -1.0100 E(BOTTOM)= -1.550 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 551LOs: 54 RKM= 7.99 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5713179 -3.5713179 -3.5628480 -3.5628480 -3.5594002 :EIG00006: -3.5575201 -3.1218336 -3.1217741 -3.1213201 -3.1212990 :EIG00011: -3.1209129 -3.1209129 -3.1208651 -3.1208651 -3.1202041 :EIG00016: -3.1201608 -0.6606337 -0.5692267 -0.0391568 0.0781246 :EIG00021: 0.0947909 0.0947909 0.1505288 0.1593369 0.1593369 :EIG00026: 0.2836903 0.2865827 0.3285445 0.3442676 0.3442676 :EIG00031: 0.3776127 0.4275829 0.5277830 0.5277830 0.5882064 :EIG00036: 0.7359340 0.7979999 0.8921242 0.8921242 0.9149910 :EIG00041: 1.2867506 1.3448829 1.3578232 1.3700306 1.3755167 :EIG00046: 1.3790199 1.3790199 1.4300966 1.4678150 1.4678150 :EIG00051: 1.5871181 1.5871181 1.6774184 1.7094559 1.8902876 :EIG00056: 1.9661827 ******************************************************** :KPT : NUMBER OF K-POINTS: 819 ------- FeSe.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00022: 22 0.082093 0.146900 2.00000000 :BAN00023: 23 0.100484 0.157840 2.00000000 :BAN00024: 24 0.121249 0.179319 2.00000000 :BAN00025: 25 0.156519 0.239994 2.00000000 :BAN00026: 26 0.201339 0.287484 2.00000000 :BAN00027: 27 0.222403 0.299999 2.00000000 :BAN00028: 28 0.224548 0.328544 2.00000000 :BAN00029: 29 0.268174 0.358218 1.92533234 :BAN00030: 30 0.268174 0.358218 1.86098578 :BAN00031: 31 0.305634 0.453878 0.11781963 :BAN00032: 32 0.305899 0.455112 0.09586224 :BAN00033: 33 0.392314 0.527783 0.00000000 :BAN00034: 34 0.392314 0.527783 0.00000000 :BAN00035: 35 0.588206 0.851709 0.00000000 :BAN00036: 36 0.695038 0.862312 0.00000000 :BAN00037: 37 0.771334 0.970678 0.00000000 Energy to separate low and high energystates: -0.08916 :NLDA : NUMBER OF ELECTRONS = 60.000 :FLDA : F E R M I - ENERGY = 0.82887 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 60.000 :FER : F E R M I - ENERGY = 0.42231 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.045150 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3851 6.4398 6.1760 0.0345 2.1286 4.3112 0.0000 1.3616 1.2202 1.2409 2.3534 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0624 -0.6212 6.0476 -3.5344 0.0564 -0.6157 0.0065 -0.7518 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3227 0.0523 0.3922 0.1026 6.1196 0.2524 0.0281 0.1457 :VZZ001: EFG INSIDE SPHERE 1 = 0.356629 UP TO R = 2.38000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.646762 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.4031 2.187210.0434 0.0107 0.7445 1.4427 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: 1.2991 -0.5904 0.0147 -0.6849 9.9819 -3.1210 0.0002 -2.7263 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.1040 0.0797 2.1725 0.0999 0.0615 0.2124 0.0105 0.2511 :VZZ002: EFG INSIDE SPHERE 2 = -4.205495 UP TO R = 2.11000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 60.000000 :SUM : SUM OF EIGENVALUES = -103.136358355 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 76.9952230478 = 26.1549527493 sum_i Sigma_oo(i)*n(i)/2= 81.7973013632 *n/2= 81.7810209013 :EORB -0.703499370434 ------- FeSe.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.460639794 Ry :2S 001: 2S -59.385668445 Ry :2PP001: 2P* -51.087736033 Ry :2P 001: 2P -50.170326535 Ry :3S 001: 3S -6.057567721 Ry 2.ATOM Se 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 1415.303 0.000 0.000 -1415.303 :1S 002: 1S -918.025065843 Ry :2S 002: 2S -117.290865547 Ry :2PP002: 2P* -105.138429053 Ry :2P 002: 2P -102.069051932 Ry :3S 002: 3S -14.904284652 Ry :3PP002: 3P* -10.748989135 Ry :3P 002: 3P -10.317442488 Ry ------- FeSe.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.823783 0.000000 14883.056813 14888.880596 :RTO002: 2 54.269287 0.000000 39112.288853 39166.558139 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 6.6161343 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0442170 :NTO002: TOTAL CHARGE IN SPHERE 2 = 31.6463642 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 120.00000 119.99730 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 6.6179879 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0447730 :OTO002: TOTAL CHARGE IN SPHERE 2 = 31.6462330 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 120.00000 120.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0004253 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0001298 :DIS : CHARGE DISTANCE ( 0.0004253 for atom 1 spin 1) 0.0002775 :BIG check (qbig,qrms,qtot) 0.142D-03 0.222D-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 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 8.77622 DISTAN 0.0001437 :CHARG: CLM CHARGE TOTAL 3.20593 DISTAN 0.0002833 :REDuction and DMIX in Broyd: 1.0994 0.2000 :INFO : Dynamic rescale 0.462D+01 :INFO : Number of Memory Steps 8 Skipping 222 :INFO : Reduction 0.9996 Expected 0.2615 Next 0.2574 All 0.9969 :INFO : Bounds 0.391D-01 0.200D+00 0.388D+00 0.391D-01 :DIRM : MEMORY 8/8 RESCALE 4.620 RED 1.000 PRED 0.262 NEXT 0.257 :INFO : DMIXM and Projections 0.391D-01 0.257D+00 :DIRP : |BROYD|= 0.249D-03 |PRATT|= 0.149D-03 ANGLE= 93.9 DEGREES :DIRB : |BROYD|= 0.521D-03 |PRATT|= 0.673D-03 ANGLE= 110.6 DEGREES MSEC1 MIXING SCHEME WITH 0.039 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 6.6180311 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0447545 :CTO002: TOTAL CHARGE IN SPHERE 2 = 31.6462299 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 120.00000 120.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14812.657920 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 368.073 0.000 0.000 368.073 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 0.000 368.073 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 368.073000000 partial forces ------- FeSe.scf0 -------- --------- :ITE747:747. ITERATION --------- :NATO : 2 INDEPENDEND AND 4 TOTAL ATOMS IN UNITCELL SUBSTANCE: FeSe LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.12881 7.12881 10.43450 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 530.28024 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 80 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.31328E+00 :EFG001: EFG = 0.47649 *10**21 V / m**2 V20 TOT/SRF= 0.41265 -0.05138 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.23824 0.00000 0.00000 -0.23824 0.00000 0.00000 0.00000 -0.23824 0.00000 0.00000 -0.23824 0.00000 0.00000 0.00000 0.47649 0.00000 0.00000 0.47649 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 Se VCOUL-ZERO = 0.13074E+00 :EFG002: EFG = -4.12104 *10**21 V / m**2 V20 TOT/SRF= -3.56892 0.01026 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 2.06052 0.00000 0.00000 2.06052 0.00000 0.00000 0.00000 2.06052 0.00000 0.00000 2.06052 0.00000 0.00000 0.00000 -4.12104 0.00000 0.00000 -4.12104 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 1784.629 0.000 0.000 1784.629 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.5510253E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.5510253E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4443050E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4443050E-03 :DEN : DENSITY INTEGRALS = -6223.966405 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.65960 0.65241 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.42741 -0.65960 -0.76781 v5,v5c,v5x 0.17316 0.65241 -0.47924 :VZERY:v0,v0c,v0x -0.69294 0.00000 -0.69294 v5,v5c,v5x -0.69294 0.00000 -0.69294 :VZERX:v0,v0c,v0x 0.07553 0.75347 -0.67794 v5,v5c,v5x 0.07553 0.75347 -0.67794 ------- FeSe.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5675 E(BOTTOM)= -3.605 E(TOP)= -3.530 LOCAL ORBITAL :E2_0001: E( 2)= 0.2350 E(BOTTOM)= -0.010 E(TOP)= 0.480 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Se :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= 0.3000 APW+lo :E2_0002: E( 2)= -3.1250 E(BOTTOM)= -3.160 E(TOP)= -3.090 LOCAL ORBITAL :E0_0002: E( 0)= -1.0100 E(BOTTOM)= -1.550 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 551LOs: 54 RKM= 7.99 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5713255 -3.5713255 -3.5628556 -3.5628556 -3.5594037 :EIG00006: -3.5575236 -3.1218334 -3.1217739 -3.1213198 -3.1212987 :EIG00011: -3.1209146 -3.1209146 -3.1208668 -3.1208668 -3.1202065 :EIG00016: -3.1201632 -0.6606402 -0.5692329 -0.0391596 0.0781161 :EIG00021: 0.0947822 0.0947822 0.1505160 0.1593298 0.1593298 :EIG00026: 0.2836839 0.2865794 0.3285346 0.3442614 0.3442614 :EIG00031: 0.3776027 0.4275855 0.5277813 0.5277813 0.5881998 :EIG00036: 0.7359261 0.7979973 0.8921202 0.8921202 0.9149872 :EIG00041: 1.2867543 1.3448858 1.3578217 1.3700299 1.3755175 :EIG00046: 1.3790097 1.3790097 1.4300903 1.4678166 1.4678166 :EIG00051: 1.5871209 1.5871209 1.6774152 1.7094507 1.8902825 :EIG00056: 1.9661807 ******************************************************** :KPT : NUMBER OF K-POINTS: 819 ------- FeSe.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00022: 22 0.082085 0.146893 2.00000000 :BAN00023: 23 0.100478 0.157828 2.00000000 :BAN00024: 24 0.121239 0.179311 2.00000000 :BAN00025: 25 0.156507 0.239983 2.00000000 :BAN00026: 26 0.201331 0.287477 2.00000000 :BAN00027: 27 0.222393 0.299998 2.00000000 :BAN00028: 28 0.224539 0.328535 2.00000000 :BAN00029: 29 0.268166 0.358211 1.92532517 :BAN00030: 30 0.268166 0.358211 1.86099249 :BAN00031: 31 0.305627 0.453875 0.11780844 :BAN00032: 32 0.305892 0.455109 0.09585597 :BAN00033: 33 0.392307 0.527781 0.00000000 :BAN00034: 34 0.392307 0.527781 0.00000000 :BAN00035: 35 0.588200 0.851701 0.00000000 :BAN00036: 36 0.695036 0.862311 0.00000000 :BAN00037: 37 0.771334 0.970674 0.00000000 Energy to separate low and high energystates: -0.08916 :NLDA : NUMBER OF ELECTRONS = 60.000 :FLDA : F E R M I - ENERGY = 0.82886 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 60.000 :FER : F E R M I - ENERGY = 0.42230 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.045194 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3851 6.4398 6.1760 0.0345 2.1286 4.3112 0.0000 1.3616 1.2202 1.2409 2.3534 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0624 -0.6212 6.0476 -3.5344 0.0564 -0.6157 0.0065 -0.7518 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3227 0.0523 0.3922 0.1026 6.1196 0.2524 0.0281 0.1457 :VZZ001: EFG INSIDE SPHERE 1 = 0.357730 UP TO R = 2.38000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.646739 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.4031 2.187210.0434 0.0107 0.7445 1.4427 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: 1.2991 -0.5904 0.0147 -0.6849 9.9819 -3.1210 0.0002 -2.7262 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.1040 0.0798 2.1725 0.0999 0.0615 0.2124 0.0105 0.2511 :VZZ002: EFG INSIDE SPHERE 2 = -4.205137 UP TO R = 2.11000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 60.000000 :SUM : SUM OF EIGENVALUES = -103.136651357 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 76.9952230478 = 26.1549527493 sum_i Sigma_oo(i)*n(i)/2= 81.7973013632 *n/2= 81.7810209013 :EORB -0.703499370434 ------- FeSe.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.460628599 Ry :2S 001: 2S -59.385658803 Ry :2PP001: 2P* -51.087725980 Ry :2P 001: 2P -50.170316525 Ry :3S 001: 3S -6.057572999 Ry 2.ATOM Se 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 1416.018 0.000 0.000 -1416.018 :1S 002: 1S -918.025065880 Ry :2S 002: 2S -117.290864611 Ry :2PP002: 2P* -105.138428163 Ry :2P 002: 2P -102.069051035 Ry :3S 002: 3S -14.904285742 Ry :3PP002: 3P* -10.748990231 Ry :3P 002: 3P -10.317443631 Ry ------- FeSe.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.823898 0.000000 14883.056355 14888.880253 :RTO002: 2 54.269449 0.000000 39112.288689 39166.558138 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 6.6160915 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0442612 :NTO002: TOTAL CHARGE IN SPHERE 2 = 31.6463415 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 120.00000 119.99730 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 6.6180311 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0447545 :OTO002: TOTAL CHARGE IN SPHERE 2 = 31.6462299 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 120.00000 120.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0004175 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0001132 :DIS : CHARGE DISTANCE ( 0.0004175 for atom 1 spin 1) 0.0002653 :BIG check (qbig,qrms,qtot) 0.139D-03 0.216D-03 0.265D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 8.77614 DISTAN 0.0001425 :CHARG: CLM CHARGE TOTAL 3.20593 DISTAN 0.0002856 :REDuction and DMIX in Broyd: 1.0994 0.2000 :INFO : Dynamic rescale 0.456D+01 :INFO : Number of Memory Steps 8 Skipping 223 :INFO : Reduction 0.9998 Expected 0.2574 Next 0.1112 All 1.0073 :INFO : Bounds 0.388D-01 0.200D+00 0.900D+00 0.388D-01 :DIRM : MEMORY 8/8 RESCALE 4.558 RED 1.000 PRED 0.257 NEXT 0.111 :INFO : DMIXM and Projections 0.388D-01 0.111D+00 :DIRP : |BROYD|= 0.922D-03 |PRATT|= 0.145D-03 ANGLE= 35.2 DEGREES :DIRB : |BROYD|= 0.307D-02 |PRATT|= 0.673D-03 ANGLE= 36.2 DEGREES MSEC1 MIXING SCHEME WITH 0.039 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 6.6180105 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0447644 :CTO002: TOTAL CHARGE IN SPHERE 2 = 31.6462303 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 120.00000 120.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14812.657929 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 368.611 0.000 0.000 368.611 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 368.611 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 368.611000000 partial forces ------- FeSe.scf0 -------- --------- :ITE748:748. ITERATION --------- :NATO : 2 INDEPENDEND AND 4 TOTAL ATOMS IN UNITCELL SUBSTANCE: FeSe LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.12881 7.12881 10.43450 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 530.28024 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 80 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.31324E+00 :EFG001: EFG = 0.46886 *10**21 V / m**2 V20 TOT/SRF= 0.40604 -0.05138 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.23443 0.00000 0.00000 -0.23443 0.00000 0.00000 0.00000 -0.23443 0.00000 0.00000 -0.23443 0.00000 0.00000 0.00000 0.46886 0.00000 0.00000 0.46886 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 Se VCOUL-ZERO = 0.13073E+00 :EFG002: EFG = -4.12787 *10**21 V / m**2 V20 TOT/SRF= -3.57484 0.01025 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 2.06393 0.00000 0.00000 2.06393 0.00000 0.00000 0.00000 2.06393 0.00000 0.00000 2.06393 0.00000 0.00000 0.00000 -4.12787 0.00000 0.00000 -4.12787 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 1786.800 0.000 0.000 1786.800 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.5511864E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.5511864E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4440853E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4440853E-03 :DEN : DENSITY INTEGRALS = -6223.968208 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.65963 0.65245 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.42743 -0.65963 -0.76780 v5,v5c,v5x 0.17320 0.65245 -0.47926 :VZERY:v0,v0c,v0x -0.69294 0.00000 -0.69294 v5,v5c,v5x -0.69294 0.00000 -0.69294 :VZERX:v0,v0c,v0x 0.07552 0.75347 -0.67795 v5,v5c,v5x 0.07552 0.75347 -0.67795 ------- FeSe.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5675 E(BOTTOM)= -3.605 E(TOP)= -3.530 LOCAL ORBITAL :E2_0001: E( 2)= 0.2350 E(BOTTOM)= -0.010 E(TOP)= 0.480 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Se :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= 0.3000 APW+lo :E2_0002: E( 2)= -3.1250 E(BOTTOM)= -3.160 E(TOP)= -3.090 LOCAL ORBITAL :E0_0002: E( 0)= -1.0100 E(BOTTOM)= -1.550 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 551LOs: 54 RKM= 7.99 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5713226 -3.5713226 -3.5628524 -3.5628524 -3.5593720 :EIG00006: -3.5574918 -3.1218216 -3.1217621 -3.1213077 -3.1212866 :EIG00011: -3.1209016 -3.1209016 -3.1208538 -3.1208538 -3.1201933 :EIG00016: -3.1201500 -0.6606506 -0.5692430 -0.0391589 0.0781060 :EIG00021: 0.0947811 0.0947811 0.1505088 0.1593244 0.1593244 :EIG00026: 0.2836978 0.2865961 0.3285258 0.3442718 0.3442718 :EIG00031: 0.3776034 0.4275954 0.5277904 0.5277904 0.5881895 :EIG00036: 0.7359128 0.7980011 0.8921165 0.8921165 0.9149858 :EIG00041: 1.2867655 1.3448910 1.3578176 1.3700320 1.3755191 :EIG00046: 1.3789960 1.3789960 1.4300818 1.4678205 1.4678205 :EIG00051: 1.5871301 1.5871301 1.6774102 1.7094458 1.8902728 :EIG00056: 1.9661845 ******************************************************** :KPT : NUMBER OF K-POINTS: 819 ------- FeSe.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00022: 22 0.082085 0.146884 2.00000000 :BAN00023: 23 0.100472 0.157821 2.00000000 :BAN00024: 24 0.121234 0.179305 2.00000000 :BAN00025: 25 0.156500 0.239983 2.00000000 :BAN00026: 26 0.201337 0.287491 2.00000000 :BAN00027: 27 0.222387 0.300015 2.00000000 :BAN00028: 28 0.224541 0.328526 2.00000000 :BAN00029: 29 0.268174 0.358218 1.92531592 :BAN00030: 30 0.268174 0.358218 1.86098753 :BAN00031: 31 0.305640 0.453881 0.11781851 :BAN00032: 32 0.305905 0.455116 0.09587805 :BAN00033: 33 0.392317 0.527790 0.00000000 :BAN00034: 34 0.392317 0.527790 0.00000000 :BAN00035: 35 0.588190 0.851692 0.00000000 :BAN00036: 36 0.695041 0.862315 0.00000000 :BAN00037: 37 0.771338 0.970674 0.00000000 Energy to separate low and high energystates: -0.08916 :NLDA : NUMBER OF ELECTRONS = 60.000 :FLDA : F E R M I - ENERGY = 0.82887 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 60.000 :FER : F E R M I - ENERGY = 0.42230 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.045161 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3851 6.4398 6.1760 0.0345 2.1286 4.3112 0.0000 1.3615 1.2203 1.2409 2.3532 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0624 -0.6212 6.0476 -3.5344 0.0564 -0.6157 0.0065 -0.7518 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3227 0.0523 0.3922 0.1026 6.1195 0.2524 0.0281 0.1457 :VZZ001: EFG INSIDE SPHERE 1 = 0.366547 UP TO R = 2.38000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.646749 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.4031 2.187210.0434 0.0107 0.7445 1.4427 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: 1.2991 -0.5904 0.0147 -0.6849 9.9819 -3.1210 0.0002 -2.7263 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.1040 0.0797 2.1725 0.0999 0.0615 0.2124 0.0105 0.2511 :VZZ002: EFG INSIDE SPHERE 2 = -4.204408 UP TO R = 2.11000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 60.000000 :SUM : SUM OF EIGENVALUES = -103.136280214 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 76.9952230478 = 26.1549527493 sum_i Sigma_oo(i)*n(i)/2= 81.7973013632 *n/2= 81.7810209013 :EORB -0.703499370434 ------- FeSe.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.460608641 Ry :2S 001: 2S -59.385626869 Ry :2PP001: 2P* -51.087695072 Ry :2P 001: 2P -50.170285535 Ry :3S 001: 3S -6.057558283 Ry 2.ATOM Se 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 1417.205 0.000 0.000 -1417.205 :1S 002: 1S -918.025035708 Ry :2S 002: 2S -117.290835554 Ry :2PP002: 2P* -105.138398550 Ry :2P 002: 2P -102.069021499 Ry :3S 002: 3S -14.904272361 Ry :3PP002: 3P* -10.748976986 Ry :3P 002: 3P -10.317430745 Ry ------- FeSe.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.824023 0.000000 14883.055570 14888.879592 :RTO002: 2 54.269687 0.000000 39112.288070 39166.557757 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 6.6161373 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0442280 :NTO002: TOTAL CHARGE IN SPHERE 2 = 31.6463517 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 120.00000 119.99730 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 6.6180105 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0447644 :OTO002: TOTAL CHARGE IN SPHERE 2 = 31.6462303 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 120.00000 120.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0005405 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0001450 :DIS : CHARGE DISTANCE ( 0.0005405 for atom 1 spin 1) 0.0003428 :BIG check (qbig,qrms,qtot) 0.180D-03 0.280D-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 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 8.77610 DISTAN 0.0001117 :CHARG: CLM CHARGE TOTAL 3.20592 DISTAN 0.0002477 :REDuction and DMIX in Broyd: 1.0993 0.2000 :INFO : Dynamic rescale 0.452D+01 :INFO : Number of Memory Steps 8 Skipping 224 :INFO : Reduction 0.8267 Expected 0.1112 Next 0.1165 All 0.8637 :INFO : Bounds 0.449D-01 0.200D+00 0.858D+00 0.449D-01 :DIRM : MEMORY 8/8 RESCALE 4.523 RED 0.827 PRED 0.111 NEXT 0.116 :INFO : DMIXM and Projections 0.449D-01 0.116D+00 :DIRP : |BROYD|= 0.186D-03 |PRATT|= 0.131D-03 ANGLE= 36.4 DEGREES :DIRB : |BROYD|= 0.598D-03 |PRATT|= 0.673D-03 ANGLE= 39.6 DEGREES MSEC1 MIXING SCHEME WITH 0.045 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 6.6180158 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0447688 :CTO002: TOTAL CHARGE IN SPHERE 2 = 31.6462233 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 120.00000 120.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14812.657922 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 369.595 0.000 0.000 369.595 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 369.595 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 369.595000000 partial forces ------- FeSe.scf0 -------- --------- :ITE749:749. ITERATION --------- :NATO : 2 INDEPENDEND AND 4 TOTAL ATOMS IN UNITCELL SUBSTANCE: FeSe LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.12881 7.12881 10.43450 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 530.28024 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 80 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.31324E+00 :EFG001: EFG = 0.46654 *10**21 V / m**2 V20 TOT/SRF= 0.40404 -0.05138 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.23327 0.00000 0.00000 -0.23327 0.00000 0.00000 0.00000 -0.23327 0.00000 0.00000 -0.23327 0.00000 0.00000 0.00000 0.46654 0.00000 0.00000 0.46654 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 Se VCOUL-ZERO = 0.13073E+00 :EFG002: EFG = -4.13078 *10**21 V / m**2 V20 TOT/SRF= -3.57736 0.01025 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 2.06539 0.00000 0.00000 2.06539 0.00000 0.00000 0.00000 2.06539 0.00000 0.00000 2.06539 0.00000 0.00000 0.00000 -4.13078 0.00000 0.00000 -4.13078 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 1787.218 0.000 0.000 1787.218 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.5512082E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.5512082E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4440490E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4440490E-03 :DEN : DENSITY INTEGRALS = -6223.967759 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.65964 0.65246 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.42743 -0.65964 -0.76779 v5,v5c,v5x 0.17320 0.65246 -0.47926 :VZERY:v0,v0c,v0x -0.69294 0.00000 -0.69294 v5,v5c,v5x -0.69294 0.00000 -0.69294 :VZERX:v0,v0c,v0x 0.07552 0.75347 -0.67795 v5,v5c,v5x 0.07552 0.75347 -0.67795 ------- FeSe.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5675 E(BOTTOM)= -3.605 E(TOP)= -3.530 LOCAL ORBITAL :E2_0001: E( 2)= 0.2350 E(BOTTOM)= -0.010 E(TOP)= 0.480 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Se :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= 0.3000 APW+lo :E2_0002: E( 2)= -3.1250 E(BOTTOM)= -3.160 E(TOP)= -3.090 LOCAL ORBITAL :E0_0002: E( 0)= -1.0100 E(BOTTOM)= -1.550 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 551LOs: 54 RKM= 7.99 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5713286 -3.5713286 -3.5628584 -3.5628584 -3.5593693 :EIG00006: -3.5574890 -3.1218254 -3.1217659 -3.1213115 -3.1212904 :EIG00011: -3.1209049 -3.1209049 -3.1208571 -3.1208571 -3.1201964 :EIG00016: -3.1201531 -0.6606544 -0.5692471 -0.0391603 0.0781007 :EIG00021: 0.0947788 0.0947788 0.1505027 0.1593215 0.1593215 :EIG00026: 0.2836980 0.2865968 0.3285182 0.3442707 0.3442707 :EIG00031: 0.3775974 0.4275954 0.5277891 0.5277891 0.5881868 :EIG00036: 0.7359077 0.7980010 0.8921145 0.8921145 0.9149858 :EIG00041: 1.2867662 1.3448918 1.3578155 1.3700310 1.3755190 :EIG00046: 1.3789931 1.3789931 1.4300795 1.4678203 1.4678203 :EIG00051: 1.5871303 1.5871303 1.6774093 1.7094442 1.8902700 :EIG00056: 1.9661829 ******************************************************** :KPT : NUMBER OF K-POINTS: 819 ------- FeSe.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00022: 22 0.082082 0.146880 2.00000000 :BAN00023: 23 0.100467 0.157815 2.00000000 :BAN00024: 24 0.121231 0.179301 2.00000000 :BAN00025: 25 0.156494 0.239979 2.00000000 :BAN00026: 26 0.201335 0.287491 2.00000000 :BAN00027: 27 0.222383 0.300016 2.00000000 :BAN00028: 28 0.224539 0.328518 2.00000000 :BAN00029: 29 0.268172 0.358216 1.92531043 :BAN00030: 30 0.268172 0.358216 1.86098789 :BAN00031: 31 0.305639 0.453879 0.11781954 :BAN00032: 32 0.305904 0.455114 0.09588215 :BAN00033: 33 0.392315 0.527789 0.00000000 :BAN00034: 34 0.392315 0.527789 0.00000000 :BAN00035: 35 0.588187 0.851689 0.00000000 :BAN00036: 36 0.695040 0.862314 0.00000000 :BAN00037: 37 0.771338 0.970672 0.00000000 Energy to separate low and high energystates: -0.08916 :NLDA : NUMBER OF ELECTRONS = 60.000 :FLDA : F E R M I - ENERGY = 0.82887 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 60.000 :FER : F E R M I - ENERGY = 0.42230 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.045168 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3851 6.4398 6.1760 0.0345 2.1286 4.3112 0.0000 1.3615 1.2203 1.2409 2.3532 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0625 -0.6213 6.0476 -3.5344 0.0564 -0.6157 0.0065 -0.7518 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3227 0.0523 0.3922 0.1026 6.1195 0.2524 0.0281 0.1457 :VZZ001: EFG INSIDE SPHERE 1 = 0.369085 UP TO R = 2.38000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.646751 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.4031 2.187210.0434 0.0107 0.7445 1.4427 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: 1.2991 -0.5904 0.0147 -0.6849 9.9819 -3.1210 0.0002 -2.7264 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.1040 0.0797 2.1725 0.0999 0.0615 0.2124 0.0105 0.2511 :VZZ002: EFG INSIDE SPHERE 2 = -4.204117 UP TO R = 2.11000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 60.000000 :SUM : SUM OF EIGENVALUES = -103.136467912 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 76.9952230478 = 26.1549527493 sum_i Sigma_oo(i)*n(i)/2= 81.7973013632 *n/2= 81.7810209013 :EORB -0.703499370434 ------- FeSe.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.460620407 Ry :2S 001: 2S -59.385634381 Ry :2PP001: 2P* -51.087703157 Ry :2P 001: 2P -50.170293570 Ry :3S 001: 3S -6.057561322 Ry 2.ATOM Se 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 1417.431 0.000 0.000 -1417.431 :1S 002: 1S -918.025036370 Ry :2S 002: 2S -117.290836729 Ry :2PP002: 2P* -105.138399585 Ry :2P 002: 2P -102.069022553 Ry :3S 002: 3S -14.904275875 Ry :3PP002: 3P* -10.748980492 Ry :3P 002: 3P -10.317434289 Ry ------- FeSe.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.824028 0.000000 14883.055633 14888.879661 :RTO002: 2 54.269807 0.000000 39112.288005 39166.557812 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 6.6161209 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0442349 :NTO002: TOTAL CHARGE IN SPHERE 2 = 31.6463530 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 120.00000 119.99730 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 6.6180158 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0447688 :OTO002: TOTAL CHARGE IN SPHERE 2 = 31.6462233 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 120.00000 120.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0005402 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0001524 :DIS : CHARGE DISTANCE ( 0.0005402 for atom 1 spin 1) 0.0003463 :BIG check (qbig,qrms,qtot) 0.180D-03 0.281D-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 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 8.77606 DISTAN 0.0001051 :CHARG: CLM CHARGE TOTAL 3.20592 DISTAN 0.0002384 :REDuction and DMIX in Broyd: 1.0993 0.2000 :INFO : Dynamic rescale 0.450D+01 :INFO : Number of Memory Steps 8 Skipping 225 :INFO : Reduction 0.9519 Expected 0.1165 Next 0.0793 All 0.9617 :INFO : Bounds 0.467D-01 0.200D+00 0.126D+01 0.467D-01 :DIRM : MEMORY 8/8 RESCALE 4.497 RED 0.952 PRED 0.116 NEXT 0.079 :INFO : DMIXM and Projections 0.467D-01 0.793D-01 :DIRP : |BROYD|= 0.379D-03 |PRATT|= 0.127D-03 ANGLE= 92.3 DEGREES :DIRB : |BROYD|= 0.141D-02 |PRATT|= 0.673D-03 ANGLE= 129.5 DEGREES MSEC1 MIXING SCHEME WITH 0.047 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 6.6180452 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0447838 :CTO002: TOTAL CHARGE IN SPHERE 2 = 31.6461936 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 120.00000 120.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14812.657923 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 369.787 0.000 0.000 369.787 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 0.000 369.787 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 369.787000000 partial forces ------- FeSe.scf0 -------- --------- :ITE750:750. ITERATION --------- :NATO : 2 INDEPENDEND AND 4 TOTAL ATOMS IN UNITCELL SUBSTANCE: FeSe LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.12881 7.12881 10.43450 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 530.28024 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 80 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.31322E+00 :EFG001: EFG = 0.47645 *10**21 V / m**2 V20 TOT/SRF= 0.41262 -0.05138 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.23822 0.00000 0.00000 -0.23822 0.00000 0.00000 0.00000 -0.23822 0.00000 0.00000 -0.23822 0.00000 0.00000 0.00000 0.47645 0.00000 0.00000 0.47645 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 Se VCOUL-ZERO = 0.13072E+00 :EFG002: EFG = -4.13622 *10**21 V / m**2 V20 TOT/SRF= -3.58207 0.01026 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 2.06811 0.00000 0.00000 2.06811 0.00000 0.00000 0.00000 2.06811 0.00000 0.00000 2.06811 0.00000 0.00000 0.00000 -4.13622 0.00000 0.00000 -4.13622 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 1788.235 0.000 0.000 1788.235 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.5511850E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.5511850E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4441349E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4441349E-03 :DEN : DENSITY INTEGRALS = -6223.966086 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.65963 0.65248 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.42741 -0.65963 -0.76778 v5,v5c,v5x 0.17322 0.65248 -0.47927 :VZERY:v0,v0c,v0x -0.69294 0.00000 -0.69294 v5,v5c,v5x -0.69294 0.00000 -0.69294 :VZERX:v0,v0c,v0x 0.07552 0.75347 -0.67796 v5,v5c,v5x 0.07552 0.75347 -0.67796 ------- FeSe.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5675 E(BOTTOM)= -3.605 E(TOP)= -3.530 LOCAL ORBITAL :E2_0001: E( 2)= 0.2350 E(BOTTOM)= -0.010 E(TOP)= 0.480 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Se :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= 0.3000 APW+lo :E2_0002: E( 2)= -3.1250 E(BOTTOM)= -3.160 E(TOP)= -3.090 LOCAL ORBITAL :E0_0002: E( 0)= -1.0100 E(BOTTOM)= -1.550 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 551LOs: 54 RKM= 7.99 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5713109 -3.5713109 -3.5628406 -3.5628406 -3.5594002 :EIG00006: -3.5575200 -3.1218489 -3.1217894 -3.1213350 -3.1213139 :EIG00011: -3.1209279 -3.1209279 -3.1208801 -3.1208801 -3.1202192 :EIG00016: -3.1201759 -0.6606671 -0.5692613 -0.0391659 0.0781067 :EIG00021: 0.0947674 0.0947674 0.1505162 0.1593108 0.1593108 :EIG00026: 0.2836803 0.2865824 0.3285392 0.3442621 0.3442621 :EIG00031: 0.3776175 0.4275968 0.5277801 0.5277801 0.5881793 :EIG00036: 0.7359084 0.7979925 0.8921136 0.8921136 0.9149766 :EIG00041: 1.2867660 1.3448953 1.3578076 1.3700289 1.3755214 :EIG00046: 1.3789878 1.3789878 1.4300700 1.4678184 1.4678184 :EIG00051: 1.5871288 1.5871288 1.6774084 1.7094368 1.8902633 :EIG00056: 1.9661853 ******************************************************** :KPT : NUMBER OF K-POINTS: 819 ------- FeSe.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00022: 22 0.082072 0.146875 2.00000000 :BAN00023: 23 0.100471 0.157828 2.00000000 :BAN00024: 24 0.121224 0.179290 2.00000000 :BAN00025: 25 0.156507 0.239985 2.00000000 :BAN00026: 26 0.201330 0.287473 2.00000000 :BAN00027: 27 0.222386 0.300005 2.00000000 :BAN00028: 28 0.224530 0.328539 2.00000000 :BAN00029: 29 0.268162 0.358207 1.92533897 :BAN00030: 30 0.268162 0.358207 1.86099091 :BAN00031: 31 0.305629 0.453877 0.11780859 :BAN00032: 32 0.305894 0.455111 0.09586154 :BAN00033: 33 0.392314 0.527780 0.00000000 :BAN00034: 34 0.392314 0.527780 0.00000000 :BAN00035: 35 0.588179 0.851679 0.00000000 :BAN00036: 36 0.695036 0.862315 0.00000000 :BAN00037: 37 0.771342 0.970670 0.00000000 Energy to separate low and high energystates: -0.08917 :NLDA : NUMBER OF ELECTRONS = 60.000 :FLDA : F E R M I - ENERGY = 0.82886 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 60.000 :FER : F E R M I - ENERGY = 0.42230 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.045148 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3851 6.4398 6.1759 0.0345 2.1286 4.3112 0.0000 1.3616 1.2201 1.2408 2.3534 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0625 -0.6213 6.0476 -3.5344 0.0564 -0.6157 0.0065 -0.7518 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3227 0.0523 0.3922 0.1026 6.1195 0.2524 0.0281 0.1457 :VZZ001: EFG INSIDE SPHERE 1 = 0.354871 UP TO R = 2.38000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.646780 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.4031 2.187210.0434 0.0107 0.7445 1.4427 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: 1.2991 -0.5904 0.0147 -0.6849 9.9819 -3.1210 0.0002 -2.7264 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.1040 0.0797 2.1725 0.0998 0.0615 0.2124 0.0105 0.2511 :VZZ002: EFG INSIDE SPHERE 2 = -4.203836 UP TO R = 2.11000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 60.000000 :SUM : SUM OF EIGENVALUES = -103.137064817 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 76.9952230478 = 26.1549527493 sum_i Sigma_oo(i)*n(i)/2= 81.7973013632 *n/2= 81.7810209013 :EORB -0.703499370434 ------- FeSe.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.460647442 Ry :2S 001: 2S -59.385647453 Ry :2PP001: 2P* -51.087718213 Ry :2P 001: 2P -50.170308450 Ry :3S 001: 3S -6.057559322 Ry 2.ATOM Se 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 1417.958 0.000 0.000 -1417.958 :1S 002: 1S -918.025051797 Ry :2S 002: 2S -117.290855948 Ry :2PP002: 2P* -105.138418120 Ry :2P 002: 2P -102.069041180 Ry :3S 002: 3S -14.904299684 Ry :3PP002: 3P* -10.749004148 Ry :3P 002: 3P -10.317457950 Ry ------- FeSe.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.824029 0.000000 14883.056066 14888.880095 :RTO002: 2 54.270233 0.000000 39112.287931 39166.558164 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 6.6161018 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0442147 :NTO002: TOTAL CHARGE IN SPHERE 2 = 31.6463828 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 120.00000 119.99730 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 6.6180452 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0447838 :OTO002: TOTAL CHARGE IN SPHERE 2 = 31.6461936 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 120.00000 120.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0005995 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0001917 :DIS : CHARGE DISTANCE ( 0.0005995 for atom 1 spin 1) 0.0003956 :BIG check (qbig,qrms,qtot) 0.200D-03 0.315D-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 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 8.77582 DISTAN 0.0001086 :CHARG: CLM CHARGE TOTAL 3.20592 DISTAN 0.0002643 :REDuction and DMIX in Broyd: 1.0992 0.2000 :INFO : Dynamic rescale 0.449D+01 :INFO : Number of Memory Steps 8 Skipping 226 :INFO : Reduction 1.0716 Expected 0.0793 Next 0.0691 All 1.1061 :INFO : Bounds 0.422D-01 0.200D+00 0.145D+01 0.422D-01 :DIRM : MEMORY 8/8 RESCALE 4.490 RED 1.072 PRED 0.079 NEXT 0.069 :INFO : DMIXM and Projections 0.422D-01 0.691D-01 :DIRP : |BROYD|= 0.113D-03 |PRATT|= 0.119D-03 ANGLE= 147.5 DEGREES :DIRB : |BROYD|= 0.473D-03 |PRATT|= 0.673D-03 ANGLE= 150.7 DEGREES MSEC1 MIXING SCHEME WITH 0.042 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 6.6180435 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0447823 :CTO002: TOTAL CHARGE IN SPHERE 2 = 31.6461959 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 120.00000 120.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14812.657919 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 370.277 0.000 0.000 370.277 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 370.277 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 370.277000000 partial forces ------- FeSe.scf0 -------- --------- :ITE751:751. ITERATION --------- :NATO : 2 INDEPENDEND AND 4 TOTAL ATOMS IN UNITCELL SUBSTANCE: FeSe LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.12881 7.12881 10.43450 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 530.28024 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 80 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.31323E+00 :EFG001: EFG = 0.48001 *10**21 V / m**2 V20 TOT/SRF= 0.41570 -0.05137 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.24000 0.00000 0.00000 -0.24000 0.00000 0.00000 0.00000 -0.24000 0.00000 0.00000 -0.24000 0.00000 0.00000 0.00000 0.48001 0.00000 0.00000 0.48001 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 Se VCOUL-ZERO = 0.13072E+00 :EFG002: EFG = -4.13375 *10**21 V / m**2 V20 TOT/SRF= -3.57993 0.01026 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 2.06688 0.00000 0.00000 2.06688 0.00000 0.00000 0.00000 2.06688 0.00000 0.00000 2.06688 0.00000 0.00000 0.00000 -4.13375 0.00000 0.00000 -4.13375 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 1788.061 0.000 0.000 1788.061 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.5511787E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.5511787E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4441548E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4441548E-03 :DEN : DENSITY INTEGRALS = -6223.966325 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.65961 0.65248 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.42740 -0.65961 -0.76779 v5,v5c,v5x 0.17321 0.65248 -0.47927 :VZERY:v0,v0c,v0x -0.69294 0.00000 -0.69294 v5,v5c,v5x -0.69294 0.00000 -0.69294 :VZERX:v0,v0c,v0x 0.07552 0.75348 -0.67796 v5,v5c,v5x 0.07552 0.75348 -0.67796 ------- FeSe.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5675 E(BOTTOM)= -3.605 E(TOP)= -3.530 LOCAL ORBITAL :E2_0001: E( 2)= 0.2350 E(BOTTOM)= -0.010 E(TOP)= 0.480 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Se :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= 0.3000 APW+lo :E2_0002: E( 2)= -3.1250 E(BOTTOM)= -3.160 E(TOP)= -3.090 LOCAL ORBITAL :E0_0002: E( 0)= -1.0100 E(BOTTOM)= -1.550 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 551LOs: 54 RKM= 7.99 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5712997 -3.5712997 -3.5628293 -3.5628293 -3.5594063 :EIG00006: -3.5575261 -3.1218486 -3.1217891 -3.1213346 -3.1213136 :EIG00011: -3.1209281 -3.1209281 -3.1208803 -3.1208803 -3.1202196 :EIG00016: -3.1201763 -0.6606662 -0.5692605 -0.0391650 0.0781140 :EIG00021: 0.0947683 0.0947683 0.1505269 0.1593117 0.1593117 :EIG00026: 0.2836779 0.2865800 0.3285523 0.3442632 0.3442632 :EIG00031: 0.3776297 0.4275971 0.5277803 0.5277803 0.5881802 :EIG00036: 0.7359135 0.7979911 0.8921158 0.8921158 0.9149741 :EIG00041: 1.2867652 1.3448947 1.3578076 1.3700293 1.3755219 :EIG00046: 1.3789899 1.3789899 1.4300698 1.4678178 1.4678178 :EIG00051: 1.5871283 1.5871283 1.6774086 1.7094367 1.8902642 :EIG00056: 1.9661878 ******************************************************** :KPT : NUMBER OF K-POINTS: 819 ------- FeSe.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00022: 22 0.082072 0.146878 2.00000000 :BAN00023: 23 0.100476 0.157838 2.00000000 :BAN00024: 24 0.121227 0.179291 2.00000000 :BAN00025: 25 0.156517 0.239993 2.00000000 :BAN00026: 26 0.201332 0.287471 2.00000000 :BAN00027: 27 0.222393 0.300003 2.00000000 :BAN00028: 28 0.224532 0.328552 2.00000000 :BAN00029: 29 0.268164 0.358208 1.92535030 :BAN00030: 30 0.268164 0.358208 1.86098765 :BAN00031: 31 0.305630 0.453879 0.11780696 :BAN00032: 32 0.305895 0.455113 0.09585509 :BAN00033: 33 0.392318 0.527780 0.00000000 :BAN00034: 34 0.392318 0.527780 0.00000000 :BAN00035: 35 0.588180 0.851680 0.00000000 :BAN00036: 36 0.695036 0.862316 0.00000000 :BAN00037: 37 0.771343 0.970672 0.00000000 Energy to separate low and high energystates: -0.08916 :NLDA : NUMBER OF ELECTRONS = 60.000 :FLDA : F E R M I - ENERGY = 0.82887 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 60.000 :FER : F E R M I - ENERGY = 0.42231 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.045125 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3851 6.4398 6.1759 0.0345 2.1286 4.3112 0.0000 1.3616 1.2201 1.2408 2.3534 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0624 -0.6213 6.0476 -3.5344 0.0564 -0.6157 0.0065 -0.7518 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3227 0.0523 0.3922 0.1026 6.1195 0.2524 0.0281 0.1457 :VZZ001: EFG INSIDE SPHERE 1 = 0.349920 UP TO R = 2.38000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.646790 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.4031 2.187210.0434 0.0107 0.7445 1.4427 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: 1.2991 -0.5904 0.0147 -0.6849 9.9819 -3.1210 0.0002 -2.7264 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.1040 0.0797 2.1725 0.0998 0.0615 0.2124 0.0105 0.2511 :VZZ002: EFG INSIDE SPHERE 2 = -4.204208 UP TO R = 2.11000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 60.000000 :SUM : SUM OF EIGENVALUES = -103.136928015 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 76.9952230478 = 26.1549527493 sum_i Sigma_oo(i)*n(i)/2= 81.7973013632 *n/2= 81.7810209013 :EORB -0.703499370434 ------- FeSe.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.460643237 Ry :2S 001: 2S -59.385641615 Ry :2PP001: 2P* -51.087712579 Ry :2P 001: 2P -50.170302800 Ry :3S 001: 3S -6.057553662 Ry 2.ATOM Se 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 1417.849 0.000 0.000 -1417.849 :1S 002: 1S -918.025053330 Ry :2S 002: 2S -117.290856933 Ry :2PP002: 2P* -105.138419196 Ry :2P 002: 2P -102.069042244 Ry :3S 002: 3S -14.904299762 Ry :3PP002: 3P* -10.749004227 Ry :3P 002: 3P -10.317458013 Ry ------- FeSe.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.824015 0.000000 14883.056024 14888.880039 :RTO002: 2 54.270185 0.000000 39112.287928 39166.558113 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 6.6161277 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0441916 :NTO002: TOTAL CHARGE IN SPHERE 2 = 31.6463930 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 120.00000 119.99730 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 6.6180435 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0447823 :OTO002: TOTAL CHARGE IN SPHERE 2 = 31.6461959 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 120.00000 120.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0006244 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0001977 :DIS : CHARGE DISTANCE ( 0.0006244 for atom 1 spin 1) 0.0004111 :BIG check (qbig,qrms,qtot) 0.208D-03 0.327D-03 0.411D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 8.77580 DISTAN 0.0001135 :CHARG: CLM CHARGE TOTAL 3.20592 DISTAN 0.0002756 :REDuction and DMIX in Broyd: 1.0992 0.2000 :INFO : Dynamic rescale 0.470D+01 :INFO : Number of Memory Steps 8 Skipping 227 :INFO : Reduction 1.0439 Expected 0.0691 Next 0.1263 All 1.0427 :INFO : Bounds 0.405D-01 0.200D+00 0.792D+00 0.405D-01 :DIRM : MEMORY 8/8 RESCALE 4.698 RED 1.044 PRED 0.069 NEXT 0.126 :INFO : DMIXM and Projections 0.405D-01 0.126D+00 :DIRP : |BROYD|= 0.255D-02 |PRATT|= 0.124D-03 ANGLE= 30.7 DEGREES :DIRB : |BROYD|= 0.112D-01 |PRATT|= 0.674D-03 ANGLE= 25.6 DEGREES MSEC1 MIXING SCHEME WITH 0.041 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 6.6181830 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0447474 :CTO002: TOTAL CHARGE IN SPHERE 2 = 31.6461611 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 120.00000 120.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14812.657915 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 370.212 0.000 0.000 370.212 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 370.212 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 370.212000000 partial forces ------- FeSe.scf0 -------- --------- :ITE752:752. ITERATION --------- :NATO : 2 INDEPENDEND AND 4 TOTAL ATOMS IN UNITCELL SUBSTANCE: FeSe LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.12881 7.12881 10.43450 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 530.28024 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 80 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.31319E+00 :EFG001: EFG = 0.38768 *10**21 V / m**2 V20 TOT/SRF= 0.33574 -0.05156 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.19384 0.00000 0.00000 -0.19384 0.00000 0.00000 0.00000 -0.19384 0.00000 0.00000 -0.19384 0.00000 0.00000 0.00000 0.38768 0.00000 0.00000 0.38768 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 Se VCOUL-ZERO = 0.13071E+00 :EFG002: EFG = -4.15235 *10**21 V / m**2 V20 TOT/SRF= -3.59604 0.01030 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 2.07618 0.00000 0.00000 2.07618 0.00000 0.00000 0.00000 2.07618 0.00000 0.00000 2.07618 0.00000 0.00000 0.00000 -4.15235 0.00000 0.00000 -4.15235 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 1791.418 0.000 0.000 1791.418 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.5513110E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.5513110E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4433743E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4433743E-03 :DEN : DENSITY INTEGRALS = -6223.958305 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.65986 0.65255 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.42763 -0.65986 -0.76777 v5,v5c,v5x 0.17327 0.65255 -0.47928 :VZERY:v0,v0c,v0x -0.69294 0.00000 -0.69294 v5,v5c,v5x -0.69294 0.00000 -0.69294 :VZERX:v0,v0c,v0x 0.07551 0.75347 -0.67795 v5,v5c,v5x 0.07551 0.75347 -0.67795 ------- FeSe.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5675 E(BOTTOM)= -3.605 E(TOP)= -3.530 LOCAL ORBITAL :E2_0001: E( 2)= 0.2350 E(BOTTOM)= -0.010 E(TOP)= 0.480 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Se :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= 0.3000 APW+lo :E2_0002: E( 2)= -3.1250 E(BOTTOM)= -3.160 E(TOP)= -3.090 LOCAL ORBITAL :E0_0002: E( 0)= -1.0100 E(BOTTOM)= -1.550 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 551LOs: 54 RKM= 7.99 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5715695 -3.5715695 -3.5631003 -3.5631003 -3.5592796 :EIG00006: -3.5573992 -3.1218588 -3.1217992 -3.1213446 -3.1213236 :EIG00011: -3.1209350 -3.1209350 -3.1208871 -3.1208871 -3.1202253 :EIG00016: -3.1201820 -0.6606891 -0.5692826 -0.0391850 0.0779497 :EIG00021: 0.0947419 0.0947419 0.1502842 0.1592870 0.1592870 :EIG00026: 0.2837161 0.2866169 0.3282467 0.3442317 0.3442317 :EIG00031: 0.3773432 0.4275746 0.5277654 0.5277654 0.5881574 :EIG00036: 0.7357911 0.7980145 0.8920674 0.8920674 0.9150157 :EIG00041: 1.2867670 1.3448933 1.3577996 1.3700079 1.3755061 :EIG00046: 1.3789468 1.3789468 1.4300681 1.4678192 1.4678192 :EIG00051: 1.5871288 1.5871288 1.6773964 1.7094321 1.8902392 :EIG00056: 1.9661223 ******************************************************** :KPT : NUMBER OF K-POINTS: 819 ------- FeSe.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00022: 22 0.082050 0.146809 2.00000000 :BAN00023: 23 0.100346 0.157605 2.00000000 :BAN00024: 24 0.121158 0.179260 2.00000000 :BAN00025: 25 0.156283 0.239817 2.00000000 :BAN00026: 26 0.201264 0.287509 2.00000000 :BAN00027: 27 0.222244 0.300038 2.00000000 :BAN00028: 28 0.224489 0.328247 2.00000000 :BAN00029: 29 0.268083 0.358174 1.92509358 :BAN00030: 30 0.268115 0.358174 1.86106073 :BAN00031: 31 0.305593 0.453816 0.11785775 :BAN00032: 32 0.305858 0.455054 0.09600691 :BAN00033: 33 0.392213 0.527765 0.00000000 :BAN00034: 34 0.392213 0.527765 0.00000000 :BAN00035: 35 0.588157 0.851661 0.00000000 :BAN00036: 36 0.695022 0.862292 0.00000000 :BAN00037: 37 0.771300 0.970622 0.00000000 Energy to separate low and high energystates: -0.08918 :NLDA : NUMBER OF ELECTRONS = 60.000 :FLDA : F E R M I - ENERGY = 0.82877 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 60.000 :FER : F E R M I - ENERGY = 0.42218 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.045647 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3851 6.4398 6.1764 0.0345 2.1286 4.3112 0.0000 1.3610 1.2215 1.2415 2.3524 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0625 -0.6213 6.0476 -3.5346 0.0564 -0.6157 0.0065 -0.7518 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3227 0.0522 0.3922 0.1025 6.1200 0.2523 0.0281 0.1456 :VZZ001: EFG INSIDE SPHERE 1 = 0.464444 UP TO R = 2.38000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.646567 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.4031 2.187010.0434 0.0107 0.7444 1.4426 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: 1.2990 -0.5904 0.0147 -0.6848 9.9819 -3.1210 0.0002 -2.7268 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.1041 0.0797 2.1722 0.0998 0.0615 0.2123 0.0105 0.2510 :VZZ002: EFG INSIDE SPHERE 2 = -4.199095 UP TO R = 2.11000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 60.000000 :SUM : SUM OF EIGENVALUES = -103.140540001 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 76.9952230478 = 26.1549527493 sum_i Sigma_oo(i)*n(i)/2= 81.7973013632 *n/2= 81.7810209013 :EORB -0.703499370434 ------- FeSe.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.460821248 Ry :2S 001: 2S -59.385821422 Ry :2PP001: 2P* -51.087892572 Ry :2P 001: 2P -50.170482761 Ry :3S 001: 3S -6.057696363 Ry 2.ATOM Se 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 1419.861 0.000 0.000 -1419.861 :1S 002: 1S -918.025071179 Ry :2S 002: 2S -117.290865740 Ry :2PP002: 2P* -105.138429215 Ry :2P 002: 2P -102.069052095 Ry :3S 002: 3S -14.904307354 Ry :3PP002: 3P* -10.749011976 Ry :3P 002: 3P -10.317465839 Ry ------- FeSe.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.824203 0.000000 14883.056360 14888.880563 :RTO002: 2 54.270964 0.000000 39112.287980 39166.558945 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 6.6155303 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0447142 :NTO002: TOTAL CHARGE IN SPHERE 2 = 31.6461691 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 120.00000 119.99730 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 6.6181830 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0447474 :OTO002: TOTAL CHARGE IN SPHERE 2 = 31.6461611 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 120.00000 120.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0000917 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000686 :DIS : CHARGE DISTANCE ( 0.0000917 for atom 1 spin 1) 0.0000802 :BIG check (qbig,qrms,qtot) 0.306D-04 0.573D-04 0.802D-04 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 8.77586 DISTAN 0.0000336 :CHARG: CLM CHARGE TOTAL 3.20592 DISTAN 0.0000296 :REDuction and DMIX in Broyd: 1.0998 0.2000 :INFO : Dynamic rescale 0.438D+01 :INFO : Number of Memory Steps 8 Skipping 228 :INFO : Reduction 0.2228 Expected 0.1263 Next 0.9950 All 0.1176 :INFO : Bounds 0.810D-01 0.200D+00 0.100D+00 0.810D-01 :DIRM : MEMORY 8/8 RESCALE 4.385 RED 0.223 PRED 0.126 NEXT 0.995 :INFO : DMIXM and Projections 0.810D-01 0.995D+00 :DIRP : |BROYD|= 0.860D-04 |PRATT|= 0.688D-04 ANGLE= 27.9 DEGREES :DIRB : |BROYD|= 0.173D-03 |PRATT|= 0.158D-03 ANGLE= 22.0 DEGREES MSEC1 MIXING SCHEME WITH 0.081 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 6.6181920 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0447464 :CTO002: TOTAL CHARGE IN SPHERE 2 = 31.6461576 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 120.00000 120.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14812.658018 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 371.557 0.000 0.000 371.557 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 371.557 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 371.557000000 partial forces ------- FeSe.scf0 -------- --------- :ITE753:753. ITERATION --------- :NATO : 2 INDEPENDEND AND 4 TOTAL ATOMS IN UNITCELL SUBSTANCE: FeSe LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.12881 7.12881 10.43450 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 530.28024 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 80 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.31319E+00 :EFG001: EFG = 0.38699 *10**21 V / m**2 V20 TOT/SRF= 0.33514 -0.05158 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.19349 0.00000 0.00000 -0.19349 0.00000 0.00000 0.00000 -0.19349 0.00000 0.00000 -0.19349 0.00000 0.00000 0.00000 0.38699 0.00000 0.00000 0.38699 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 Se VCOUL-ZERO = 0.13071E+00 :EFG002: EFG = -4.15456 *10**21 V / m**2 V20 TOT/SRF= -3.59795 0.01030 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 2.07728 0.00000 0.00000 2.07728 0.00000 0.00000 0.00000 2.07728 0.00000 0.00000 2.07728 0.00000 0.00000 0.00000 -4.15456 0.00000 0.00000 -4.15456 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 1791.307 0.000 0.000 1791.307 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.5512587E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.5512587E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4433904E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4433904E-03 :DEN : DENSITY INTEGRALS = -6223.957953 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.65987 0.65255 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.42764 -0.65987 -0.76776 v5,v5c,v5x 0.17327 0.65255 -0.47928 :VZERY:v0,v0c,v0x -0.69294 0.00000 -0.69294 v5,v5c,v5x -0.69294 0.00000 -0.69294 :VZERX:v0,v0c,v0x 0.07551 0.75347 -0.67795 v5,v5c,v5x 0.07551 0.75347 -0.67795 ------- FeSe.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5675 E(BOTTOM)= -3.605 E(TOP)= -3.530 LOCAL ORBITAL :E2_0001: E( 2)= 0.2350 E(BOTTOM)= -0.010 E(TOP)= 0.480 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Se :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= 0.3000 APW+lo :E2_0002: E( 2)= -3.1250 E(BOTTOM)= -3.160 E(TOP)= -3.090 LOCAL ORBITAL :E0_0002: E( 0)= -1.0100 E(BOTTOM)= -1.550 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 551LOs: 54 RKM= 7.99 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5715709 -3.5715709 -3.5631017 -3.5631017 -3.5592777 :EIG00006: -3.5573973 -3.1218650 -3.1218055 -3.1213509 -3.1213299 :EIG00011: -3.1209409 -3.1209409 -3.1208931 -3.1208931 -3.1202310 :EIG00016: -3.1201877 -0.6606898 -0.5692832 -0.0391866 0.0779473 :EIG00021: 0.0947419 0.0947419 0.1502813 0.1592869 0.1592869 :EIG00026: 0.2837174 0.2866178 0.3282445 0.3442317 0.3442317 :EIG00031: 0.3773408 0.4275740 0.5277657 0.5277657 0.5881572 :EIG00036: 0.7357907 0.7980151 0.8920657 0.8920657 0.9150171 :EIG00041: 1.2867667 1.3448944 1.3577994 1.3700083 1.3755060 :EIG00046: 1.3789460 1.3789460 1.4300683 1.4678199 1.4678199 :EIG00051: 1.5871288 1.5871288 1.6773975 1.7094319 1.8902390 :EIG00056: 1.9661215 ******************************************************** :KPT : NUMBER OF K-POINTS: 819 ------- FeSe.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00022: 22 0.082050 0.146808 2.00000000 :BAN00023: 23 0.100344 0.157602 2.00000000 :BAN00024: 24 0.121158 0.179260 2.00000000 :BAN00025: 25 0.156280 0.239815 2.00000000 :BAN00026: 26 0.201263 0.287510 2.00000000 :BAN00027: 27 0.222242 0.300039 2.00000000 :BAN00028: 28 0.224489 0.328244 2.00000000 :BAN00029: 29 0.268082 0.358173 1.92509170 :BAN00030: 30 0.268115 0.358173 1.86106248 :BAN00031: 31 0.305594 0.453816 0.11785722 :BAN00032: 32 0.305859 0.455054 0.09600814 :BAN00033: 33 0.392212 0.527766 0.00000000 :BAN00034: 34 0.392212 0.527766 0.00000000 :BAN00035: 35 0.588157 0.851660 0.00000000 :BAN00036: 36 0.695022 0.862292 0.00000000 :BAN00037: 37 0.771300 0.970620 0.00000000 Energy to separate low and high energystates: -0.08919 :NLDA : NUMBER OF ELECTRONS = 60.000 :FLDA : F E R M I - ENERGY = 0.82877 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 60.000 :FER : F E R M I - ENERGY = 0.42238 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.044866 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3852 6.4398 6.1756 0.0345 2.1287 4.3111 0.0000 1.3599 1.2284 1.2411 2.3462 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0625 -0.6213 6.0476 -3.5346 0.0564 -0.6157 0.0065 -0.7518 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3227 0.0524 0.3922 0.1026 6.1192 0.2524 0.0281 0.1455 :VZZ001: EFG INSIDE SPHERE 1 = 0.758592 UP TO R = 2.38000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.647174 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.4031 2.187610.0434 0.0107 0.7445 1.4432 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: 1.2990 -0.5904 0.0147 -0.6848 9.9819 -3.1210 0.0002 -2.7268 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.1041 0.0796 2.1729 0.0998 0.0615 0.2123 0.0105 0.2510 :VZZ002: EFG INSIDE SPHERE 2 = -4.148872 UP TO R = 2.11000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 60.000000 :SUM : SUM OF EIGENVALUES = -103.139433452 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 76.980198857 = 26.1529336087 sum_i Sigma_oo(i)*n(i)/2= 81.7847313652 *n/2= 81.7945499631 :EORB -0.707696621514 ------- FeSe.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.460812866 Ry :2S 001: 2S -59.385817189 Ry :2PP001: 2P* -51.087887792 Ry :2P 001: 2P -50.170478031 Ry :3S 001: 3S -6.057696580 Ry 2.ATOM Se 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 1419.790 0.000 0.000 -1419.790 :1S 002: 1S -918.025081925 Ry :2S 002: 2S -117.290876437 Ry :2PP002: 2P* -105.138440029 Ry :2P 002: 2P -102.069062892 Ry :3S 002: 3S -14.904313656 Ry :3PP002: 3P* -10.749018227 Ry :3P 002: 3P -10.317471981 Ry ------- FeSe.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.824907 0.000000 14883.056340 14888.881247 :RTO002: 2 54.269023 0.000000 39112.288146 39166.557169 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 6.6158786 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0439329 :NTO002: TOTAL CHARGE IN SPHERE 2 = 31.6467763 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 120.00000 119.99730 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 6.6181920 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0447464 :OTO002: TOTAL CHARGE IN SPHERE 2 = 31.6461576 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 120.00000 120.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0005934 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0005814 :DIS : CHARGE DISTANCE ( 0.0005934 for atom 1 spin 1) 0.0005874 :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 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 8.77583 DISTAN 0.0001708 :CHARG: CLM CHARGE TOTAL 3.20592 DISTAN 0.0003731 :REDuction and DMIX in Broyd: 1.0988 0.2000 :INFO : Dynamic rescale 0.439D+01 :INFO : Number of Memory Steps 8 Skipping 229 :INFO : Reduction 9.6039 Expected 0.9950 Next 0.0822 All 11.5531 :INFO : Bounds 0.405D-01 0.200D+00 0.122D+01 0.405D-01 :DIRM : MEMORY 8/8 RESCALE 4.387 RED 9.604 PRED 0.995 NEXT 0.082 :INFO : DMIXM and Projections 0.405D-01 0.822D-01 :DIRP : |BROYD|= 0.228D-03 |PRATT|= 0.175D-03 ANGLE= 30.7 DEGREES :DIRB : |BROYD|= 0.922D-03 |PRATT|= 0.913D-03 ANGLE= 26.6 DEGREES MSEC1 MIXING SCHEME WITH 0.041 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 6.6181829 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0447428 :CTO002: TOTAL CHARGE IN SPHERE 2 = 31.6461657 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 120.00000 120.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14812.660965 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 371.517 0.000 0.000 371.517 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 371.517 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 371.517000000 partial forces ------- FeSe.scf0 -------- --------- :ITE754:754. ITERATION --------- :NATO : 2 INDEPENDEND AND 4 TOTAL ATOMS IN UNITCELL SUBSTANCE: FeSe LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.12881 7.12881 10.43450 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 530.28024 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 80 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.31320E+00 :EFG001: EFG = 0.39316 *10**21 V / m**2 V20 TOT/SRF= 0.34048 -0.05156 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.19658 0.00000 0.00000 -0.19658 0.00000 0.00000 0.00000 -0.19658 0.00000 0.00000 -0.19658 0.00000 0.00000 0.00000 0.39316 0.00000 0.00000 0.39316 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 Se VCOUL-ZERO = 0.13071E+00 :EFG002: EFG = -4.15108 *10**21 V / m**2 V20 TOT/SRF= -3.59494 0.01030 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 2.07554 0.00000 0.00000 2.07554 0.00000 0.00000 0.00000 2.07554 0.00000 0.00000 2.07554 0.00000 0.00000 0.00000 -4.15108 0.00000 0.00000 -4.15108 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 1790.861 0.000 0.000 1790.861 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.5512605E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.5512605E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4434454E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4434454E-03 :DEN : DENSITY INTEGRALS = -6223.958310 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.65985 0.65254 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.42762 -0.65985 -0.76777 v5,v5c,v5x 0.17326 0.65254 -0.47928 :VZERY:v0,v0c,v0x -0.69294 0.00000 -0.69294 v5,v5c,v5x -0.69294 0.00000 -0.69294 :VZERX:v0,v0c,v0x 0.07551 0.75347 -0.67795 v5,v5c,v5x 0.07551 0.75347 -0.67795 ------- FeSe.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5675 E(BOTTOM)= -3.605 E(TOP)= -3.530 LOCAL ORBITAL :E2_0001: E( 2)= 0.2350 E(BOTTOM)= -0.010 E(TOP)= 0.480 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Se :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= 0.3000 APW+lo :E2_0002: E( 2)= -3.1250 E(BOTTOM)= -3.160 E(TOP)= -3.090 LOCAL ORBITAL :E0_0002: E( 0)= -1.0100 E(BOTTOM)= -1.550 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 551LOs: 54 RKM= 7.99 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5715603 -3.5715603 -3.5630911 -3.5630911 -3.5592931 :EIG00006: -3.5574128 -3.1218597 -3.1218002 -3.1213456 -3.1213246 :EIG00011: -3.1209362 -3.1209362 -3.1208883 -3.1208883 -3.1202265 :EIG00016: -3.1201832 -0.6606857 -0.5692790 -0.0391848 0.0779571 :EIG00021: 0.0947422 0.0947422 0.1502936 0.1592890 0.1592890 :EIG00026: 0.2837100 0.2866109 0.3282593 0.3442296 0.3442296 :EIG00031: 0.3773534 0.4275744 0.5277645 0.5277645 0.5881603 :EIG00036: 0.7357981 0.7980123 0.8920696 0.8920696 0.9150142 :EIG00041: 1.2867653 1.3448929 1.3578011 1.3700092 1.3755064 :EIG00046: 1.3789500 1.3789500 1.4300700 1.4678194 1.4678194 :EIG00051: 1.5871279 1.5871279 1.6773981 1.7094328 1.8902422 :EIG00056: 1.9661242 ******************************************************** :KPT : NUMBER OF K-POINTS: 819 ------- FeSe.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00022: 22 0.082050 0.146813 2.00000000 :BAN00023: 23 0.100352 0.157614 2.00000000 :BAN00024: 24 0.121161 0.179262 2.00000000 :BAN00025: 25 0.156292 0.239822 2.00000000 :BAN00026: 26 0.201264 0.287503 2.00000000 :BAN00027: 27 0.222250 0.300032 2.00000000 :BAN00028: 28 0.224489 0.328259 2.00000000 :BAN00029: 29 0.268085 0.358172 1.92510296 :BAN00030: 30 0.268114 0.358172 1.86105609 :BAN00031: 31 0.305590 0.453818 0.11784847 :BAN00032: 32 0.305855 0.455055 0.09599248 :BAN00033: 33 0.392213 0.527764 0.00000000 :BAN00034: 34 0.392213 0.527764 0.00000000 :BAN00035: 35 0.588160 0.851663 0.00000000 :BAN00036: 36 0.695022 0.862293 0.00000000 :BAN00037: 37 0.771301 0.970623 0.00000000 Energy to separate low and high energystates: -0.08918 :NLDA : NUMBER OF ELECTRONS = 60.000 :FLDA : F E R M I - ENERGY = 0.82877 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 60.000 :FER : F E R M I - ENERGY = 0.42238 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.044863 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3852 6.4398 6.1756 0.0345 2.1287 4.3111 0.0000 1.3600 1.2283 1.2410 2.3463 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0625 -0.6213 6.0476 -3.5346 0.0564 -0.6157 0.0065 -0.7518 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3227 0.0524 0.3922 0.1026 6.1192 0.2524 0.0281 0.1455 :VZZ001: EFG INSIDE SPHERE 1 = 0.751006 UP TO R = 2.38000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.647171 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.4031 2.187610.0434 0.0107 0.7445 1.4432 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: 1.2990 -0.5904 0.0147 -0.6848 9.9819 -3.1210 0.0002 -2.7268 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.1041 0.0796 2.1729 0.0998 0.0615 0.2123 0.0105 0.2510 :VZZ002: EFG INSIDE SPHERE 2 = -4.149154 UP TO R = 2.11000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 60.000000 :SUM : SUM OF EIGENVALUES = -103.139233720 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 76.980198857 = 26.1529336087 sum_i Sigma_oo(i)*n(i)/2= 81.7847313652 *n/2= 81.7945499631 :EORB -0.707696621514 ------- FeSe.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.460814235 Ry :2S 001: 2S -59.385818266 Ry :2PP001: 2P* -51.087888960 Ry :2P 001: 2P -50.170479190 Ry :3S 001: 3S -6.057694838 Ry 2.ATOM Se 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 1419.540 0.000 0.000 -1419.540 :1S 002: 1S -918.025077142 Ry :2S 002: 2S -117.290871736 Ry :2PP002: 2P* -105.138435334 Ry :2P 002: 2P -102.069058197 Ry :3S 002: 3S -14.904308650 Ry :3PP002: 3P* -10.749013234 Ry :3P 002: 3P -10.317466989 Ry ------- FeSe.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.824889 0.000000 14883.056428 14888.881318 :RTO002: 2 54.268870 0.000000 39112.288145 39166.557014 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 6.6158901 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0439302 :NTO002: TOTAL CHARGE IN SPHERE 2 = 31.6467731 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 120.00000 119.99730 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 6.6181829 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0447428 :OTO002: TOTAL CHARGE IN SPHERE 2 = 31.6461657 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 120.00000 120.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0005955 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0005722 :DIS : CHARGE DISTANCE ( 0.0005955 for atom 1 spin 1) 0.0005839 :BIG check (qbig,qrms,qtot) 0.199D-03 0.413D-03 0.584D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 8.77587 DISTAN 0.0001615 :CHARG: CLM CHARGE TOTAL 3.20592 DISTAN 0.0003546 :REDuction and DMIX in Broyd: 1.0988 0.2000 :INFO : Dynamic rescale 0.441D+01 :INFO : Number of Memory Steps 8 Skipping 230 :INFO : Reduction 0.9479 Expected 0.0822 Next 0.0736 All 0.9502 :INFO : Bounds 0.426D-01 0.200D+00 0.136D+01 0.426D-01 :DIRM : MEMORY 8/8 RESCALE 4.409 RED 0.948 PRED 0.082 NEXT 0.074 :INFO : DMIXM and Projections 0.426D-01 0.736D-01 :DIRP : |BROYD|= 0.584D-03 |PRATT|= 0.175D-03 ANGLE= 156.2 DEGREES :DIRB : |BROYD|= 0.234D-02 |PRATT|= 0.913D-03 ANGLE= 157.3 DEGREES MSEC1 MIXING SCHEME WITH 0.043 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 6.6182050 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0447681 :CTO002: TOTAL CHARGE IN SPHERE 2 = 31.6461294 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 120.00000 120.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14812.660965 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 371.321 0.000 0.000 371.321 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 371.321 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 371.321000000 partial forces ------- FeSe.scf0 -------- --------- :ITE755:755. ITERATION --------- :NATO : 2 INDEPENDEND AND 4 TOTAL ATOMS IN UNITCELL SUBSTANCE: FeSe LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.12881 7.12881 10.43450 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 530.28024 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 80 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.31320E+00 :EFG001: EFG = 0.37384 *10**21 V / m**2 V20 TOT/SRF= 0.32376 -0.05165 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.18692 0.00000 0.00000 -0.18692 0.00000 0.00000 0.00000 -0.18692 0.00000 0.00000 -0.18692 0.00000 0.00000 0.00000 0.37384 0.00000 0.00000 0.37384 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 Se VCOUL-ZERO = 0.13071E+00 :EFG002: EFG = -4.16548 *10**21 V / m**2 V20 TOT/SRF= -3.60741 0.01031 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 2.08274 0.00000 0.00000 2.08274 0.00000 0.00000 0.00000 2.08274 0.00000 0.00000 2.08274 0.00000 0.00000 0.00000 -4.16548 0.00000 0.00000 -4.16548 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 1791.040 0.000 0.000 1791.040 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.5511581E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.5511581E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4433555E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4433555E-03 :DEN : DENSITY INTEGRALS = -6223.956860 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.65991 0.65255 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.42767 -0.65991 -0.76776 v5,v5c,v5x 0.17327 0.65255 -0.47928 :VZERY:v0,v0c,v0x -0.69294 0.00000 -0.69294 v5,v5c,v5x -0.69294 0.00000 -0.69294 :VZERX:v0,v0c,v0x 0.07551 0.75346 -0.67795 v5,v5c,v5x 0.07551 0.75346 -0.67795 ------- FeSe.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5675 E(BOTTOM)= -3.605 E(TOP)= -3.530 LOCAL ORBITAL :E2_0001: E( 2)= 0.2350 E(BOTTOM)= -0.010 E(TOP)= 0.480 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Se :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= 0.3000 APW+lo :E2_0002: E( 2)= -3.1250 E(BOTTOM)= -3.160 E(TOP)= -3.090 LOCAL ORBITAL :E0_0002: E( 0)= -1.0100 E(BOTTOM)= -1.550 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 551LOs: 54 RKM= 7.99 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5715846 -3.5715846 -3.5631154 -3.5631154 -3.5592312 :EIG00006: -3.5573508 -3.1218901 -3.1218305 -3.1213762 -3.1213551 :EIG00011: -3.1209639 -3.1209639 -3.1209160 -3.1209160 -3.1202532 :EIG00016: -3.1202099 -0.6606954 -0.5692897 -0.0391904 0.0779323 :EIG00021: 0.0947511 0.0947511 0.1502646 0.1592886 0.1592886 :EIG00026: 0.2837462 0.2866412 0.3282229 0.3442457 0.3442457 :EIG00031: 0.3773220 0.4275682 0.5277709 0.5277709 0.5881559 :EIG00036: 0.7357836 0.7980256 0.8920582 0.8920582 0.9150290 :EIG00041: 1.2867654 1.3448966 1.3577966 1.3700066 1.3755043 :EIG00046: 1.3789462 1.3789462 1.4300695 1.4678195 1.4678195 :EIG00051: 1.5871267 1.5871267 1.6774006 1.7094350 1.8902361 :EIG00056: 1.9661164 ******************************************************** :KPT : NUMBER OF K-POINTS: 819 ------- FeSe.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00022: 22 0.082058 0.146804 2.00000000 :BAN00023: 23 0.100332 0.157587 2.00000000 :BAN00024: 24 0.121159 0.179263 2.00000000 :BAN00025: 25 0.156277 0.239810 2.00000000 :BAN00026: 26 0.201272 0.287540 2.00000000 :BAN00027: 27 0.222236 0.300058 2.00000000 :BAN00028: 28 0.224501 0.328223 2.00000000 :BAN00029: 29 0.268086 0.358186 1.92505641 :BAN00030: 30 0.268130 0.358186 1.86104367 :BAN00031: 31 0.305613 0.453817 0.11786467 :BAN00032: 32 0.305878 0.455054 0.09603526 :BAN00033: 33 0.392217 0.527771 0.00000000 :BAN00034: 34 0.392217 0.527771 0.00000000 :BAN00035: 35 0.588156 0.851662 0.00000000 :BAN00036: 36 0.695027 0.862290 0.00000000 :BAN00037: 37 0.771296 0.970616 0.00000000 Energy to separate low and high energystates: -0.08919 :NLDA : NUMBER OF ELECTRONS = 60.000 :FLDA : F E R M I - ENERGY = 0.82877 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 60.000 :FER : F E R M I - ENERGY = 0.42238 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.044802 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3852 6.4398 6.1755 0.0345 2.1287 4.3111 0.0000 1.3598 1.2286 1.2412 2.3460 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0625 -0.6213 6.0476 -3.5346 0.0564 -0.6157 0.0065 -0.7518 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3227 0.0524 0.3922 0.1026 6.1191 0.2524 0.0281 0.1455 :VZZ001: EFG INSIDE SPHERE 1 = 0.776029 UP TO R = 2.38000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.647222 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.4031 2.187710.0434 0.0107 0.7445 1.4432 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: 1.2990 -0.5904 0.0147 -0.6848 9.9819 -3.1211 0.0002 -2.7270 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.1041 0.0796 2.1730 0.0998 0.0615 0.2123 0.0105 0.2510 :VZZ002: EFG INSIDE SPHERE 2 = -4.148990 UP TO R = 2.11000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 60.000000 :SUM : SUM OF EIGENVALUES = -103.139806469 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 76.980198857 = 26.1529336087 sum_i Sigma_oo(i)*n(i)/2= 81.7847313652 *n/2= 81.7945499631 :EORB -0.707696621514 ------- FeSe.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.460791272 Ry :2S 001: 2S -59.385805369 Ry :2PP001: 2P* -51.087874753 Ry :2P 001: 2P -50.170465099 Ry :3S 001: 3S -6.057690236 Ry 2.ATOM Se 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 1419.646 0.000 0.000 -1419.646 :1S 002: 1S -918.025113337 Ry :2S 002: 2S -117.290907998 Ry :2PP002: 2P* -105.138471739 Ry :2P 002: 2P -102.069094581 Ry :3S 002: 3S -14.904338061 Ry :3PP002: 3P* -10.749042506 Ry :3P 002: 3P -10.317496061 Ry ------- FeSe.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.824840 0.000000 14883.056420 14888.881260 :RTO002: 2 54.269355 0.000000 39112.288516 39166.557871 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 6.6159088 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0438692 :NTO002: TOTAL CHARGE IN SPHERE 2 = 31.6468248 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 120.00000 119.99730 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 6.6182050 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0447681 :OTO002: TOTAL CHARGE IN SPHERE 2 = 31.6461294 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 120.00000 120.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0006458 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0006411 :DIS : CHARGE DISTANCE ( 0.0006458 for atom 1 spin 1) 0.0006435 :BIG check (qbig,qrms,qtot) 0.215D-03 0.455D-03 0.643D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 8.77577 DISTAN 0.0001892 :CHARG: CLM CHARGE TOTAL 3.20592 DISTAN 0.0004088 :REDuction and DMIX in Broyd: 1.0987 0.2000 :INFO : Dynamic rescale 0.443D+01 :INFO : Number of Memory Steps 8 Skipping 231 :INFO : Reduction 1.1624 Expected 0.0736 Next 0.0640 All 1.1535 :INFO : Bounds 0.370D-01 0.200D+00 0.156D+01 0.370D-01 :DIRM : MEMORY 8/8 RESCALE 4.430 RED 1.162 PRED 0.074 NEXT 0.064 :INFO : DMIXM and Projections 0.370D-01 0.640D-01 :DIRP : |BROYD|= 0.241D-03 |PRATT|= 0.178D-03 ANGLE= 161.5 DEGREES :DIRB : |BROYD|= 0.935D-03 |PRATT|= 0.913D-03 ANGLE= 160.5 DEGREES MSEC1 MIXING SCHEME WITH 0.037 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 6.6182145 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0447824 :CTO002: TOTAL CHARGE IN SPHERE 2 = 31.6461103 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 120.00000 120.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14812.660950 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 371.394 0.000 0.000 371.394 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 0.000 371.394 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 371.394000000 partial forces ------- FeSe.scf0 -------- --------- :ITE756:756. ITERATION --------- :NATO : 2 INDEPENDEND AND 4 TOTAL ATOMS IN UNITCELL SUBSTANCE: FeSe LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.12881 7.12881 10.43450 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 530.28024 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 80 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.31320E+00 :EFG001: EFG = 0.36566 *10**21 V / m**2 V20 TOT/SRF= 0.31667 -0.05168 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.18283 0.00000 0.00000 -0.18283 0.00000 0.00000 0.00000 -0.18283 0.00000 0.00000 -0.18283 0.00000 0.00000 0.00000 0.36566 0.00000 0.00000 0.36566 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 Se VCOUL-ZERO = 0.13070E+00 :EFG002: EFG = -4.17128 *10**21 V / m**2 V20 TOT/SRF= -3.61244 0.01032 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 2.08564 0.00000 0.00000 2.08564 0.00000 0.00000 0.00000 2.08564 0.00000 0.00000 2.08564 0.00000 0.00000 0.00000 -4.17128 0.00000 0.00000 -4.17128 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 1791.078 0.000 0.000 1791.078 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.5511186E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.5511186E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4433214E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4433214E-03 :DEN : DENSITY INTEGRALS = -6223.956111 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.65994 0.65255 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.42769 -0.65994 -0.76775 v5,v5c,v5x 0.17327 0.65255 -0.47928 :VZERY:v0,v0c,v0x -0.69295 0.00000 -0.69295 v5,v5c,v5x -0.69295 0.00000 -0.69295 :VZERX:v0,v0c,v0x 0.07551 0.75346 -0.67794 v5,v5c,v5x 0.07551 0.75346 -0.67794 ------- FeSe.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5675 E(BOTTOM)= -3.605 E(TOP)= -3.530 LOCAL ORBITAL :E2_0001: E( 2)= 0.2350 E(BOTTOM)= -0.010 E(TOP)= 0.480 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Se :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= 0.3000 APW+lo :E2_0002: E( 2)= -3.1250 E(BOTTOM)= -3.160 E(TOP)= -3.090 LOCAL ORBITAL :E0_0002: E( 0)= -1.0100 E(BOTTOM)= -1.550 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 551LOs: 54 RKM= 7.99 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5715950 -3.5715950 -3.5631258 -3.5631258 -3.5592054 :EIG00006: -3.5573249 -3.1219037 -3.1218442 -3.1213899 -3.1213688 :EIG00011: -3.1209764 -3.1209764 -3.1209285 -3.1209285 -3.1202653 :EIG00016: -3.1202220 -0.6607000 -0.5692950 -0.0391927 0.0779225 :EIG00021: 0.0947551 0.0947551 0.1502536 0.1592882 0.1592882 :EIG00026: 0.2837617 0.2866538 0.3282082 0.3442527 0.3442527 :EIG00031: 0.3773090 0.4275644 0.5277727 0.5277727 0.5881542 :EIG00036: 0.7357777 0.7980311 0.8920538 0.8920538 0.9150350 :EIG00041: 1.2867645 1.3448976 1.3577940 1.3700046 1.3755032 :EIG00046: 1.3789459 1.3789459 1.4300691 1.4678186 1.4678186 :EIG00051: 1.5871250 1.5871250 1.6774016 1.7094360 1.8902334 :EIG00056: 1.9661126 ******************************************************** :KPT : NUMBER OF K-POINTS: 819 ------- FeSe.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00022: 22 0.082061 0.146800 2.00000000 :BAN00023: 23 0.100324 0.157576 2.00000000 :BAN00024: 24 0.121158 0.179264 2.00000000 :BAN00025: 25 0.156277 0.239805 2.00000000 :BAN00026: 26 0.201276 0.287555 2.00000000 :BAN00027: 27 0.222231 0.300068 2.00000000 :BAN00028: 28 0.224507 0.328208 2.00000000 :BAN00029: 29 0.268087 0.358192 1.92503420 :BAN00030: 30 0.268137 0.358192 1.86103197 :BAN00031: 31 0.305622 0.453816 0.11786872 :BAN00032: 32 0.305887 0.455054 0.09605098 :BAN00033: 33 0.392218 0.527773 0.00000000 :BAN00034: 34 0.392218 0.527773 0.00000000 :BAN00035: 35 0.588154 0.851662 0.00000000 :BAN00036: 36 0.695029 0.862288 0.00000000 :BAN00037: 37 0.771294 0.970612 0.00000000 Energy to separate low and high energystates: -0.08919 :NLDA : NUMBER OF ELECTRONS = 60.000 :FLDA : F E R M I - ENERGY = 0.82877 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 60.000 :FER : F E R M I - ENERGY = 0.42238 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.044768 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3852 6.4398 6.1755 0.0345 2.1287 4.3111 0.0000 1.3597 1.2287 1.2413 2.3458 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0625 -0.6213 6.0476 -3.5346 0.0564 -0.6158 0.0065 -0.7518 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3227 0.0524 0.3922 0.1026 6.1191 0.2524 0.0281 0.1455 :VZZ001: EFG INSIDE SPHERE 1 = 0.786572 UP TO R = 2.38000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.647251 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.4031 2.187710.0434 0.0107 0.7445 1.4432 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: 1.2990 -0.5905 0.0147 -0.6848 9.9819 -3.1211 0.0002 -2.7271 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.1041 0.0796 2.1730 0.0998 0.0615 0.2123 0.0105 0.2510 :VZZ002: EFG INSIDE SPHERE 2 = -4.149000 UP TO R = 2.11000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 60.000000 :SUM : SUM OF EIGENVALUES = -103.140064101 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 76.980198857 = 26.1529336087 sum_i Sigma_oo(i)*n(i)/2= 81.7847313652 *n/2= 81.7945499631 :EORB -0.707696621514 ------- FeSe.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.460790368 Ry :2S 001: 2S -59.385806196 Ry :2PP001: 2P* -51.087875430 Ry :2P 001: 2P -50.170465788 Ry :3S 001: 3S -6.057688690 Ry 2.ATOM Se 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 1419.674 0.000 0.000 -1419.674 :1S 002: 1S -918.025126541 Ry :2S 002: 2S -117.290921669 Ry :2PP002: 2P* -105.138485344 Ry :2P 002: 2P -102.069108195 Ry :3S 002: 3S -14.904351267 Ry :3PP002: 3P* -10.749055656 Ry :3P 002: 3P -10.317509174 Ry ------- FeSe.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.824792 0.000000 14883.056543 14888.881335 :RTO002: 2 54.269570 0.000000 39112.288604 39166.558173 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 6.6159183 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0438354 :NTO002: TOTAL CHARGE IN SPHERE 2 = 31.6468539 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 120.00000 119.99730 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 6.6182145 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0447824 :OTO002: TOTAL CHARGE IN SPHERE 2 = 31.6461103 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 120.00000 120.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0006797 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0006814 :DIS : CHARGE DISTANCE ( 0.0006814 for atom 2 spin 1) 0.0006805 :BIG check (qbig,qrms,qtot) 0.227D-03 0.481D-03 0.681D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 8.77571 DISTAN 0.0002014 :CHARG: CLM CHARGE TOTAL 3.20592 DISTAN 0.0004313 :REDuction and DMIX in Broyd: 1.0986 0.2000 :INFO : Dynamic rescale 0.445D+01 :INFO : Number of Memory Steps 8 Skipping 232 :INFO : Reduction 1.0597 Expected 0.0640 Next 0.0470 All 1.0555 :INFO : Bounds 0.350D-01 0.200D+00 0.213D+01 0.350D-01 :DIRM : MEMORY 8/8 RESCALE 4.445 RED 1.060 PRED 0.064 NEXT 0.047 :INFO : DMIXM and Projections 0.350D-01 0.470D-01 :DIRP : |BROYD|= 0.104D-02 |PRATT|= 0.180D-03 ANGLE= 17.9 DEGREES :DIRB : |BROYD|= 0.425D-02 |PRATT|= 0.913D-03 ANGLE= 19.4 DEGREES MSEC1 MIXING SCHEME WITH 0.035 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 6.6181846 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0447174 :CTO002: TOTAL CHARGE IN SPHERE 2 = 31.6461903 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 120.00000 120.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14812.660942 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 371.404 0.000 0.000 371.404 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 371.404 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 371.404000000 partial forces ------- FeSe.scf0 -------- --------- :ITE757:757. ITERATION --------- :NATO : 2 INDEPENDEND AND 4 TOTAL ATOMS IN UNITCELL SUBSTANCE: FeSe LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.12881 7.12881 10.43450 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 530.28024 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 80 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.31319E+00 :EFG001: EFG = 0.40211 *10**21 V / m**2 V20 TOT/SRF= 0.34824 -0.05159 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.20106 0.00000 0.00000 -0.20106 0.00000 0.00000 0.00000 -0.20106 0.00000 0.00000 -0.20106 0.00000 0.00000 0.00000 0.40211 0.00000 0.00000 0.40211 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 Se VCOUL-ZERO = 0.13072E+00 :EFG002: EFG = -4.15230 *10**21 V / m**2 V20 TOT/SRF= -3.59600 0.01030 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 2.07615 0.00000 0.00000 2.07615 0.00000 0.00000 0.00000 2.07615 0.00000 0.00000 2.07615 0.00000 0.00000 0.00000 -4.15230 0.00000 0.00000 -4.15230 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 1790.441 0.000 0.000 1790.441 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.5512029E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.5512029E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4435225E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4435225E-03 :DEN : DENSITY INTEGRALS = -6223.958474 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.65987 0.65255 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.42764 -0.65987 -0.76777 v5,v5c,v5x 0.17328 0.65255 -0.47928 :VZERY:v0,v0c,v0x -0.69294 0.00000 -0.69294 v5,v5c,v5x -0.69294 0.00000 -0.69294 :VZERX:v0,v0c,v0x 0.07552 0.75347 -0.67795 v5,v5c,v5x 0.07552 0.75347 -0.67795 ------- FeSe.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5675 E(BOTTOM)= -3.605 E(TOP)= -3.530 LOCAL ORBITAL :E2_0001: E( 2)= 0.2350 E(BOTTOM)= -0.010 E(TOP)= 0.480 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Se :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= 0.3000 APW+lo :E2_0002: E( 2)= -3.1250 E(BOTTOM)= -3.160 E(TOP)= -3.090 LOCAL ORBITAL :E0_0002: E( 0)= -1.0100 E(BOTTOM)= -1.550 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 551LOs: 54 RKM= 7.99 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5715495 -3.5715495 -3.5630802 -3.5630802 -3.5593193 :EIG00006: -3.5574390 -3.1218604 -3.1218009 -3.1213464 -3.1213254 :EIG00011: -3.1209368 -3.1209368 -3.1208890 -3.1208890 -3.1202271 :EIG00016: -3.1201838 -0.6606795 -0.5692710 -0.0391860 0.0779623 :EIG00021: 0.0947379 0.0947379 0.1502989 0.1592906 0.1592906 :EIG00026: 0.2836948 0.2865993 0.3282717 0.3442216 0.3442216 :EIG00031: 0.3773645 0.4275805 0.5277658 0.5277658 0.5881621 :EIG00036: 0.7358052 0.7980077 0.8920702 0.8920702 0.9150120 :EIG00041: 1.2867683 1.3448956 1.3578059 1.3700157 1.3755078 :EIG00046: 1.3789461 1.3789461 1.4300722 1.4678250 1.4678250 :EIG00051: 1.5871332 1.5871332 1.6774001 1.7094316 1.8902459 :EIG00056: 1.9661289 ******************************************************** :KPT : NUMBER OF K-POINTS: 819 ------- FeSe.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00022: 22 0.082047 0.146819 2.00000000 :BAN00023: 23 0.100357 0.157618 2.00000000 :BAN00024: 24 0.121161 0.179262 2.00000000 :BAN00025: 25 0.156297 0.239823 2.00000000 :BAN00026: 26 0.201257 0.287487 2.00000000 :BAN00027: 27 0.222250 0.300023 2.00000000 :BAN00028: 28 0.224479 0.328272 2.00000000 :BAN00029: 29 0.268081 0.358165 1.92512193 :BAN00030: 30 0.268103 0.358165 1.86107106 :BAN00031: 31 0.305579 0.453820 0.11783533 :BAN00032: 32 0.305844 0.455057 0.09597169 :BAN00033: 33 0.392211 0.527766 0.00000000 :BAN00034: 34 0.392211 0.527766 0.00000000 :BAN00035: 35 0.588162 0.851663 0.00000000 :BAN00036: 36 0.695022 0.862296 0.00000000 :BAN00037: 37 0.771305 0.970625 0.00000000 Energy to separate low and high energystates: -0.08919 :NLDA : NUMBER OF ELECTRONS = 60.000 :FLDA : F E R M I - ENERGY = 0.82877 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 60.000 :FER : F E R M I - ENERGY = 0.42238 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.044928 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3852 6.4398 6.1757 0.0345 2.1287 4.3112 0.0000 1.3600 1.2282 1.2410 2.3464 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0625 -0.6213 6.0476 -3.5346 0.0564 -0.6157 0.0065 -0.7518 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3227 0.0524 0.3922 0.1026 6.1192 0.2524 0.0281 0.1455 :VZZ001: EFG INSIDE SPHERE 1 = 0.740008 UP TO R = 2.38000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.647120 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.4031 2.187610.0434 0.0107 0.7444 1.4432 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: 1.2990 -0.5904 0.0147 -0.6848 9.9819 -3.1210 0.0002 -2.7267 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.1041 0.0796 2.1729 0.0998 0.0615 0.2123 0.0105 0.2510 :VZZ002: EFG INSIDE SPHERE 2 = -4.148961 UP TO R = 2.11000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 60.000000 :SUM : SUM OF EIGENVALUES = -103.139267400 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 76.980198857 = 26.1529336087 sum_i Sigma_oo(i)*n(i)/2= 81.7847313652 *n/2= 81.7945499631 :EORB -0.707696621514 ------- FeSe.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.460769410 Ry :2S 001: 2S -59.385789669 Ry :2PP001: 2P* -51.087857945 Ry :2P 001: 2P -50.170448394 Ry :3S 001: 3S -6.057695419 Ry 2.ATOM Se 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 1419.270 0.000 0.000 -1419.270 :1S 002: 1S -918.025101804 Ry :2S 002: 2S -117.290894122 Ry :2PP002: 2P* -105.138458604 Ry :2P 002: 2P -102.069081344 Ry :3S 002: 3S -14.904309790 Ry :3PP002: 3P* -10.749014275 Ry :3P 002: 3P -10.317467587 Ry ------- FeSe.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.825046 0.000000 14883.055956 14888.881002 :RTO002: 2 54.268748 0.000000 39112.288819 39166.557567 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 6.6158636 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0439945 :NTO002: TOTAL CHARGE IN SPHERE 2 = 31.6467222 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 120.00000 119.99730 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 6.6181846 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0447174 :OTO002: TOTAL CHARGE IN SPHERE 2 = 31.6461903 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 120.00000 120.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0005156 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0004929 :DIS : CHARGE DISTANCE ( 0.0005156 for atom 1 spin 1) 0.0005042 :BIG check (qbig,qrms,qtot) 0.172D-03 0.357D-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 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 8.77592 DISTAN 0.0001488 :CHARG: CLM CHARGE TOTAL 3.20592 DISTAN 0.0003298 :REDuction and DMIX in Broyd: 1.0990 0.2000 :INFO : Dynamic rescale 0.445D+01 :INFO : Number of Memory Steps 8 Skipping 233 :INFO : Reduction 0.7518 Expected 0.0470 Next 0.0430 All 0.7636 :INFO : Bounds 0.459D-01 0.200D+00 0.233D+01 0.459D-01 :DIRM : MEMORY 8/8 RESCALE 4.445 RED 0.752 PRED 0.047 NEXT 0.043 :INFO : DMIXM and Projections 0.459D-01 0.430D-01 :DIRP : |BROYD|= 0.122D-02 |PRATT|= 0.175D-03 ANGLE= 21.1 DEGREES :DIRB : |BROYD|= 0.524D-02 |PRATT|= 0.913D-03 ANGLE= 20.1 DEGREES MSEC1 MIXING SCHEME WITH 0.046 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 6.6181695 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0446446 :CTO002: TOTAL CHARGE IN SPHERE 2 = 31.6462707 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 120.00000 120.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14812.660981 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 371.171 0.000 0.000 371.171 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 0.000 371.171 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 371.171000000 partial forces ------- FeSe.scf0 -------- --------- :ITE758:758. ITERATION --------- :NATO : 2 INDEPENDEND AND 4 TOTAL ATOMS IN UNITCELL SUBSTANCE: FeSe LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.12881 7.12881 10.43450 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 530.28024 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 80 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.31317E+00 :EFG001: EFG = 0.44578 *10**21 V / m**2 V20 TOT/SRF= 0.38605 -0.05150 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.22289 0.00000 0.00000 -0.22289 0.00000 0.00000 0.00000 -0.22289 0.00000 0.00000 -0.22289 0.00000 0.00000 0.00000 0.44578 0.00000 0.00000 0.44578 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 Se VCOUL-ZERO = 0.13075E+00 :EFG002: EFG = -4.13485 *10**21 V / m**2 V20 TOT/SRF= -3.58089 0.01029 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 2.06743 0.00000 0.00000 2.06743 0.00000 0.00000 0.00000 2.06743 0.00000 0.00000 2.06743 0.00000 0.00000 0.00000 -4.13485 0.00000 0.00000 -4.13485 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 1789.511 0.000 0.000 1789.511 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.5512457E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.5512457E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4438030E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4438030E-03 :DEN : DENSITY INTEGRALS = -6223.959922 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.65980 0.65256 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.42759 -0.65980 -0.76778 v5,v5c,v5x 0.17329 0.65256 -0.47928 :VZERY:v0,v0c,v0x -0.69294 0.00000 -0.69294 v5,v5c,v5x -0.69294 0.00000 -0.69294 :VZERX:v0,v0c,v0x 0.07552 0.75348 -0.67796 v5,v5c,v5x 0.07552 0.75348 -0.67796 ------- FeSe.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5675 E(BOTTOM)= -3.605 E(TOP)= -3.530 LOCAL ORBITAL :E2_0001: E( 2)= 0.2350 E(BOTTOM)= -0.010 E(TOP)= 0.480 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Se :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= 0.3000 APW+lo :E2_0002: E( 2)= -3.1250 E(BOTTOM)= -3.160 E(TOP)= -3.090 LOCAL ORBITAL :E0_0002: E( 0)= -1.0100 E(BOTTOM)= -1.550 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 551LOs: 54 RKM= 7.99 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5714992 -3.5714992 -3.5630297 -3.5630297 -3.5594612 :EIG00006: -3.5575811 -3.1218253 -3.1217658 -3.1213112 -3.1212902 :EIG00011: -3.1209054 -3.1209054 -3.1208575 -3.1208575 -3.1201969 :EIG00016: -3.1201536 -0.6606583 -0.5692462 -0.0391816 0.0780063 :EIG00021: 0.0947147 0.0947147 0.1503496 0.1592910 0.1592910 :EIG00026: 0.2836120 0.2865311 0.3283443 0.3441809 0.3441809 :EIG00031: 0.3774268 0.4275970 0.5277538 0.5277538 0.5881704 :EIG00036: 0.7358366 0.7979786 0.8920874 0.8920874 0.9149854 :EIG00041: 1.2867705 1.3448941 1.3578178 1.3700277 1.3755130 :EIG00046: 1.3789460 1.3789460 1.4300750 1.4678318 1.4678318 :EIG00051: 1.5871410 1.5871410 1.6774000 1.7094251 1.8902597 :EIG00056: 1.9661462 ******************************************************** :KPT : NUMBER OF K-POINTS: 819 ------- FeSe.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00022: 22 0.082027 0.146841 2.00000000 :BAN00023: 23 0.100393 0.157665 2.00000000 :BAN00024: 24 0.121161 0.179257 2.00000000 :BAN00025: 25 0.156344 0.239840 2.00000000 :BAN00026: 26 0.201231 0.287403 2.00000000 :BAN00027: 27 0.222269 0.299967 2.00000000 :BAN00028: 28 0.224442 0.328344 2.00000000 :BAN00029: 29 0.268059 0.358130 1.92522303 :BAN00030: 30 0.268059 0.358130 1.86111574 :BAN00031: 31 0.305524 0.453822 0.11778922 :BAN00032: 32 0.305789 0.455058 0.09587201 :BAN00033: 33 0.392199 0.527754 0.00000000 :BAN00034: 34 0.392199 0.527754 0.00000000 :BAN00035: 35 0.588170 0.851662 0.00000000 :BAN00036: 36 0.695012 0.862303 0.00000000 :BAN00037: 37 0.771316 0.970638 0.00000000 Energy to separate low and high energystates: -0.08918 :NLDA : NUMBER OF ELECTRONS = 60.000 :FLDA : F E R M I - ENERGY = 0.82876 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 60.000 :FER : F E R M I - ENERGY = 0.42238 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.045125 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3852 6.4398 6.1758 0.0345 2.1287 4.3112 0.0000 1.3604 1.2276 1.2407 2.3472 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0625 -0.6213 6.0476 -3.5346 0.0564 -0.6157 0.0065 -0.7518 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3227 0.0524 0.3922 0.1026 6.1194 0.2524 0.0281 0.1455 :VZZ001: EFG INSIDE SPHERE 1 = 0.683731 UP TO R = 2.38000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.646970 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.4031 2.187510.0434 0.0107 0.7444 1.4431 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: 1.2990 -0.5904 0.0147 -0.6848 9.9819 -3.1210 0.0002 -2.7264 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.1041 0.0796 2.1727 0.0998 0.0615 0.2123 0.0105 0.2510 :VZZ002: EFG INSIDE SPHERE 2 = -4.148808 UP TO R = 2.11000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 60.000000 :SUM : SUM OF EIGENVALUES = -103.138779852 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 76.980198857 = 26.1529336087 sum_i Sigma_oo(i)*n(i)/2= 81.7847313652 *n/2= 81.7945499631 :EORB -0.707696621514 ------- FeSe.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.460753179 Ry :2S 001: 2S -59.385780258 Ry :2PP001: 2P* -51.087847341 Ry :2P 001: 2P -50.170437902 Ry :3S 001: 3S -6.057708346 Ry 2.ATOM Se 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 1418.680 0.000 0.000 -1418.680 :1S 002: 1S -918.025092714 Ry :2S 002: 2S -117.290882887 Ry :2PP002: 2P* -105.138448283 Ry :2P 002: 2P -102.069070897 Ry :3S 002: 3S -14.904276891 Ry :3PP002: 3P* -10.748981370 Ry :3P 002: 3P -10.317434279 Ry ------- FeSe.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.825332 0.000000 14883.055545 14888.880878 :RTO002: 2 54.267952 0.000000 39112.289329 39166.557281 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 6.6157689 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0441916 :NTO002: TOTAL CHARGE IN SPHERE 2 = 31.6465724 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 120.00000 119.99730 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 6.6181695 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0446446 :OTO002: TOTAL CHARGE IN SPHERE 2 = 31.6462707 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 120.00000 120.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0003245 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0002817 :DIS : CHARGE DISTANCE ( 0.0003245 for atom 1 spin 1) 0.0003031 :BIG check (qbig,qrms,qtot) 0.108D-03 0.215D-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 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 8.77608 DISTAN 0.0000890 :CHARG: CLM CHARGE TOTAL 3.20592 DISTAN 0.0002059 :REDuction and DMIX in Broyd: 1.0994 0.2000 :INFO : Dynamic rescale 0.445D+01 :INFO : Number of Memory Steps 8 Skipping 234 :INFO : Reduction 0.6115 Expected 0.0430 Next 0.0628 All 0.6234 :INFO : Bounds 0.736D-01 0.200D+00 0.159D+01 0.736D-01 :DIRM : MEMORY 8/8 RESCALE 4.449 RED 0.612 PRED 0.043 NEXT 0.063 :INFO : DMIXM and Projections 0.736D-01 0.628D-01 :DIRP : |BROYD|= 0.229D-03 |PRATT|= 0.168D-03 ANGLE= 24.2 DEGREES :DIRB : |BROYD|= 0.107D-02 |PRATT|= 0.913D-03 ANGLE= 19.6 DEGREES MSEC1 MIXING SCHEME WITH 0.074 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 6.6181763 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0446305 :CTO002: TOTAL CHARGE IN SPHERE 2 = 31.6462813 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 120.00000 120.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14812.661028 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 370.831 0.000 0.000 370.831 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 370.831 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 370.831000000 partial forces ------- FeSe.scf0 -------- --------- :ITE759:759. ITERATION --------- :NATO : 2 INDEPENDEND AND 4 TOTAL ATOMS IN UNITCELL SUBSTANCE: FeSe LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.12881 7.12881 10.43450 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 530.28024 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 80 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.31316E+00 :EFG001: EFG = 0.45464 *10**21 V / m**2 V20 TOT/SRF= 0.39373 -0.05148 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.22732 0.00000 0.00000 -0.22732 0.00000 0.00000 0.00000 -0.22732 0.00000 0.00000 -0.22732 0.00000 0.00000 0.00000 0.45464 0.00000 0.00000 0.45464 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 Se VCOUL-ZERO = 0.13075E+00 :EFG002: EFG = -4.13287 *10**21 V / m**2 V20 TOT/SRF= -3.57917 0.01029 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 2.06643 0.00000 0.00000 2.06643 0.00000 0.00000 0.00000 2.06643 0.00000 0.00000 2.06643 0.00000 0.00000 0.00000 -4.13287 0.00000 0.00000 -4.13287 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 1789.361 0.000 0.000 1789.361 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.5512450E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.5512450E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4438609E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4438609E-03 :DEN : DENSITY INTEGRALS = -6223.960007 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.65979 0.65257 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.42757 -0.65979 -0.76779 v5,v5c,v5x 0.17329 0.65257 -0.47928 :VZERY:v0,v0c,v0x -0.69294 0.00000 -0.69294 v5,v5c,v5x -0.69294 0.00000 -0.69294 :VZERX:v0,v0c,v0x 0.07553 0.75348 -0.67796 v5,v5c,v5x 0.07553 0.75348 -0.67796 ------- FeSe.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5675 E(BOTTOM)= -3.605 E(TOP)= -3.530 LOCAL ORBITAL :E2_0001: E( 2)= 0.2350 E(BOTTOM)= -0.010 E(TOP)= 0.480 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Se :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= 0.3000 APW+lo :E2_0002: E( 2)= -3.1250 E(BOTTOM)= -3.160 E(TOP)= -3.090 LOCAL ORBITAL :E0_0002: E( 0)= -1.0100 E(BOTTOM)= -1.550 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 551LOs: 54 RKM= 7.99 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5714899 -3.5714899 -3.5630203 -3.5630203 -3.5594938 :EIG00006: -3.5576137 -3.1218205 -3.1217610 -3.1213064 -3.1212854 :EIG00011: -3.1209010 -3.1209010 -3.1208532 -3.1208532 -3.1201928 :EIG00016: -3.1201495 -0.6606555 -0.5692429 -0.0391817 0.0780146 :EIG00021: 0.0947084 0.0947084 0.1503594 0.1592897 0.1592897 :EIG00026: 0.2835928 0.2865151 0.3283585 0.3441708 0.3441708 :EIG00031: 0.3774390 0.4275998 0.5277496 0.5277496 0.5881714 :EIG00036: 0.7358424 0.7979716 0.8920905 0.8920905 0.9149793 :EIG00041: 1.2867704 1.3448937 1.3578192 1.3700296 1.3755142 :EIG00046: 1.3789456 1.3789456 1.4300747 1.4678328 1.4678328 :EIG00051: 1.5871420 1.5871420 1.6774003 1.7094232 1.8902621 :EIG00056: 1.9661492 ******************************************************** :KPT : NUMBER OF K-POINTS: 819 ------- FeSe.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00022: 22 0.082021 0.146844 2.00000000 :BAN00023: 23 0.100400 0.157674 2.00000000 :BAN00024: 24 0.121160 0.179255 2.00000000 :BAN00025: 25 0.156353 0.239842 2.00000000 :BAN00026: 26 0.201224 0.287383 2.00000000 :BAN00027: 27 0.222272 0.299954 2.00000000 :BAN00028: 28 0.224433 0.328359 2.00000000 :BAN00029: 29 0.268048 0.358121 1.92524171 :BAN00030: 30 0.268048 0.358121 1.86112043 :BAN00031: 31 0.305510 0.453821 0.11777511 :BAN00032: 32 0.305775 0.455057 0.09584742 :BAN00033: 33 0.392195 0.527750 0.00000000 :BAN00034: 34 0.392195 0.527750 0.00000000 :BAN00035: 35 0.588171 0.851661 0.00000000 :BAN00036: 36 0.695009 0.862304 0.00000000 :BAN00037: 37 0.771318 0.970639 0.00000000 Energy to separate low and high energystates: -0.08918 :NLDA : NUMBER OF ELECTRONS = 60.000 :FLDA : F E R M I - ENERGY = 0.82876 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 60.000 :FER : F E R M I - ENERGY = 0.42238 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.045168 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3852 6.4398 6.1759 0.0345 2.1287 4.3112 0.0000 1.3605 1.2275 1.2406 2.3473 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0625 -0.6213 6.0476 -3.5346 0.0564 -0.6157 0.0065 -0.7518 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3227 0.0524 0.3922 0.1026 6.1194 0.2524 0.0281 0.1455 :VZZ001: EFG INSIDE SPHERE 1 = 0.671441 UP TO R = 2.38000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.646941 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.4031 2.187410.0434 0.0107 0.7444 1.4431 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: 1.2990 -0.5904 0.0147 -0.6848 9.9819 -3.1210 0.0002 -2.7263 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.1041 0.0796 2.1727 0.0998 0.0615 0.2123 0.0105 0.2510 :VZZ002: EFG INSIDE SPHERE 2 = -4.148701 UP TO R = 2.11000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 60.000000 :SUM : SUM OF EIGENVALUES = -103.138783469 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 76.980198857 = 26.1529336087 sum_i Sigma_oo(i)*n(i)/2= 81.7847313652 *n/2= 81.7945499631 :EORB -0.707696621514 ------- FeSe.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.460755251 Ry :2S 001: 2S -59.385782764 Ry :2PP001: 2P* -51.087849771 Ry :2P 001: 2P -50.170440339 Ry :3S 001: 3S -6.057712882 Ry 2.ATOM Se 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 1418.578 0.000 0.000 -1418.578 :1S 002: 1S -918.025088178 Ry :2S 002: 2S -117.290879661 Ry :2PP002: 2P* -105.138444922 Ry :2P 002: 2P -102.069067555 Ry :3S 002: 3S -14.904272425 Ry :3PP002: 3P* -10.748976881 Ry :3P 002: 3P -10.317429752 Ry ------- FeSe.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.825385 0.000000 14883.055546 14888.880931 :RTO002: 2 54.267846 0.000000 39112.289359 39166.557205 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 6.6157395 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0442353 :NTO002: TOTAL CHARGE IN SPHERE 2 = 31.6465434 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 120.00000 119.99730 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 6.6181763 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0446305 :OTO002: TOTAL CHARGE IN SPHERE 2 = 31.6462813 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 120.00000 120.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0002860 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0002446 :DIS : CHARGE DISTANCE ( 0.0002860 for atom 1 spin 1) 0.0002653 :BIG check (qbig,qrms,qtot) 0.953D-04 0.188D-03 0.265D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 8.77607 DISTAN 0.0000779 :CHARG: CLM CHARGE TOTAL 3.20592 DISTAN 0.0001800 :REDuction and DMIX in Broyd: 1.0995 0.2000 :INFO : Dynamic rescale 0.444D+01 :INFO : Number of Memory Steps 8 Skipping 235 :INFO : Reduction 0.8743 Expected 0.0628 Next 0.0543 All 0.8741 :INFO : Bounds 0.842D-01 0.200D+00 0.184D+01 0.842D-01 :DIRM : MEMORY 8/8 RESCALE 4.439 RED 0.874 PRED 0.063 NEXT 0.054 :INFO : DMIXM and Projections 0.842D-01 0.543D-01 :DIRP : |BROYD|= 0.184D-03 |PRATT|= 0.167D-03 ANGLE= 63.8 DEGREES :DIRB : |BROYD|= 0.719D-03 |PRATT|= 0.913D-03 ANGLE= 25.6 DEGREES MSEC1 MIXING SCHEME WITH 0.084 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 6.6182030 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0446220 :CTO002: TOTAL CHARGE IN SPHERE 2 = 31.6462765 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 120.00000 120.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14812.661039 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 370.783 0.000 0.000 370.783 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 370.783 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 370.783000000 partial forces ------- FeSe.scf0 -------- --------- :ITE760:760. ITERATION --------- :NATO : 2 INDEPENDEND AND 4 TOTAL ATOMS IN UNITCELL SUBSTANCE: FeSe LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.12881 7.12881 10.43450 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 530.28024 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 80 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.31316E+00 :EFG001: EFG = 0.45990 *10**21 V / m**2 V20 TOT/SRF= 0.39829 -0.05148 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.22995 0.00000 0.00000 -0.22995 0.00000 0.00000 0.00000 -0.22995 0.00000 0.00000 -0.22995 0.00000 0.00000 0.00000 0.45990 0.00000 0.00000 0.45990 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 Se VCOUL-ZERO = 0.13075E+00 :EFG002: EFG = -4.13618 *10**21 V / m**2 V20 TOT/SRF= -3.58204 0.01028 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 2.06809 0.00000 0.00000 2.06809 0.00000 0.00000 0.00000 2.06809 0.00000 0.00000 2.06809 0.00000 0.00000 0.00000 -4.13618 0.00000 0.00000 -4.13618 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 1789.236 0.000 0.000 1789.236 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.5512055E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.5512055E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4439024E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4439024E-03 :DEN : DENSITY INTEGRALS = -6223.959808 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.65978 0.65258 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.42757 -0.65978 -0.76779 v5,v5c,v5x 0.17329 0.65258 -0.47928 :VZERY:v0,v0c,v0x -0.69295 0.00000 -0.69295 v5,v5c,v5x -0.69295 0.00000 -0.69295 :VZERX:v0,v0c,v0x 0.07553 0.75348 -0.67796 v5,v5c,v5x 0.07553 0.75348 -0.67796 ------- FeSe.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5675 E(BOTTOM)= -3.605 E(TOP)= -3.530 LOCAL ORBITAL :E2_0001: E( 2)= 0.2350 E(BOTTOM)= -0.010 E(TOP)= 0.480 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Se :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= 0.3000 APW+lo :E2_0002: E( 2)= -3.1250 E(BOTTOM)= -3.160 E(TOP)= -3.090 LOCAL ORBITAL :E0_0002: E( 0)= -1.0100 E(BOTTOM)= -1.550 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 551LOs: 54 RKM= 7.99 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5714837 -3.5714837 -3.5630142 -3.5630142 -3.5595198 :EIG00006: -3.5576397 -3.1218231 -3.1217636 -3.1213090 -3.1212880 :EIG00011: -3.1209032 -3.1209032 -3.1208554 -3.1208554 -3.1201948 :EIG00016: -3.1201515 -0.6606564 -0.5692437 -0.0391838 0.0780188 :EIG00021: 0.0947019 0.0947019 0.1503654 0.1592867 0.1592867 :EIG00026: 0.2835775 0.2865022 0.3283680 0.3441621 0.3441621 :EIG00031: 0.3774474 0.4276008 0.5277445 0.5277445 0.5881712 :EIG00036: 0.7358458 0.7979658 0.8920912 0.8920912 0.9149747 :EIG00041: 1.2867694 1.3448938 1.3578184 1.3700303 1.3755152 :EIG00046: 1.3789445 1.3789445 1.4300733 1.4678331 1.4678331 :EIG00051: 1.5871420 1.5871420 1.6774022 1.7094209 1.8902632 :EIG00056: 1.9661506 ******************************************************** :KPT : NUMBER OF K-POINTS: 819 ------- FeSe.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00022: 22 0.082016 0.146845 2.00000000 :BAN00023: 23 0.100401 0.157680 2.00000000 :BAN00024: 24 0.121157 0.179251 2.00000000 :BAN00025: 25 0.156358 0.239843 2.00000000 :BAN00026: 26 0.201217 0.287368 2.00000000 :BAN00027: 27 0.222272 0.299943 2.00000000 :BAN00028: 28 0.224425 0.328368 2.00000000 :BAN00029: 29 0.268038 0.358112 1.92526131 :BAN00030: 30 0.268038 0.358112 1.86113295 :BAN00031: 31 0.305499 0.453818 0.11777139 :BAN00032: 32 0.305764 0.455054 0.09583435 :BAN00033: 33 0.392191 0.527745 0.00000000 :BAN00034: 34 0.392191 0.527745 0.00000000 :BAN00035: 35 0.588171 0.851659 0.00000000 :BAN00036: 36 0.695007 0.862304 0.00000000 :BAN00037: 37 0.771320 0.970639 0.00000000 Energy to separate low and high energystates: -0.08918 :NLDA : NUMBER OF ELECTRONS = 60.000 :FLDA : F E R M I - ENERGY = 0.82875 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 60.000 :FER : F E R M I - ENERGY = 0.42238 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.045199 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3852 6.4398 6.1759 0.0345 2.1287 4.3112 0.0000 1.3605 1.2274 1.2405 2.3475 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0625 -0.6213 6.0476 -3.5346 0.0564 -0.6157 0.0065 -0.7518 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3227 0.0524 0.3922 0.1026 6.1195 0.2524 0.0281 0.1455 :VZZ001: EFG INSIDE SPHERE 1 = 0.661991 UP TO R = 2.38000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.646927 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.4031 2.187410.0434 0.0107 0.7444 1.4430 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: 1.2990 -0.5904 0.0147 -0.6848 9.9819 -3.1210 0.0002 -2.7263 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.1041 0.0796 2.1727 0.0998 0.0615 0.2123 0.0105 0.2510 :VZZ002: EFG INSIDE SPHERE 2 = -4.148523 UP TO R = 2.11000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 60.000000 :SUM : SUM OF EIGENVALUES = -103.138961884 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 76.980198857 = 26.1529336087 sum_i Sigma_oo(i)*n(i)/2= 81.7847313652 *n/2= 81.7945499631 :EORB -0.707696621514 ------- FeSe.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.460756525 Ry :2S 001: 2S -59.385785699 Ry :2PP001: 2P* -51.087852516 Ry :2P 001: 2P -50.170443101 Ry :3S 001: 3S -6.057717393 Ry 2.ATOM Se 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 1418.486 0.000 0.000 -1418.486 :1S 002: 1S -918.025080637 Ry :2S 002: 2S -117.290877160 Ry :2PP002: 2P* -105.138441620 Ry :2P 002: 2P -102.069064363 Ry :3S 002: 3S -14.904274904 Ry :3PP002: 3P* -10.748979281 Ry :3P 002: 3P -10.317432191 Ry ------- FeSe.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.825419 0.000000 14883.055643 14888.881061 :RTO002: 2 54.267900 0.000000 39112.289270 39166.557169 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 6.6157059 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0442657 :NTO002: TOTAL CHARGE IN SPHERE 2 = 31.6465298 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 120.00000 119.99730 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 6.6182030 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0446220 :OTO002: TOTAL CHARGE IN SPHERE 2 = 31.6462765 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 120.00000 120.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0002604 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0002327 :DIS : CHARGE DISTANCE ( 0.0002604 for atom 1 spin 1) 0.0002465 :BIG check (qbig,qrms,qtot) 0.868D-04 0.175D-03 0.247D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 8.77599 DISTAN 0.0000730 :CHARG: CLM CHARGE TOTAL 3.20592 DISTAN 0.0001624 :REDuction and DMIX in Broyd: 1.0995 0.2000 :INFO : Dynamic rescale 0.442D+01 :INFO : Number of Memory Steps 8 Skipping 236 :INFO : Reduction 0.9200 Expected 0.0543 Next 0.0469 All 0.9035 :INFO : Bounds 0.932D-01 0.200D+00 0.213D+01 0.932D-01 :DIRM : MEMORY 8/8 RESCALE 4.421 RED 0.920 PRED 0.054 NEXT 0.047 :INFO : DMIXM and Projections 0.932D-01 0.469D-01 :DIRP : |BROYD|= 0.100D-03 |PRATT|= 0.173D-03 ANGLE= 64.5 DEGREES :DIRB : |BROYD|= 0.389D-03 |PRATT|= 0.913D-03 ANGLE= 24.6 DEGREES MSEC1 MIXING SCHEME WITH 0.093 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 6.6182181 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0446142 :CTO002: TOTAL CHARGE IN SPHERE 2 = 31.6462768 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 120.00000 120.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14812.661047 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 370.750 0.000 0.000 370.750 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 370.750 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 370.750000000 partial forces ------- FeSe.scf0 -------- --------- :ITE761:761. ITERATION --------- :NATO : 2 INDEPENDEND AND 4 TOTAL ATOMS IN UNITCELL SUBSTANCE: FeSe LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.12881 7.12881 10.43450 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 530.28024 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 80 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.31316E+00 :EFG001: EFG = 0.46219 *10**21 V / m**2 V20 TOT/SRF= 0.40027 -0.05148 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.23110 0.00000 0.00000 -0.23110 0.00000 0.00000 0.00000 -0.23110 0.00000 0.00000 -0.23110 0.00000 0.00000 0.00000 0.46219 0.00000 0.00000 0.46219 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 Se VCOUL-ZERO = 0.13075E+00 :EFG002: EFG = -4.13804 *10**21 V / m**2 V20 TOT/SRF= -3.58365 0.01028 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 2.06902 0.00000 0.00000 2.06902 0.00000 0.00000 0.00000 2.06902 0.00000 0.00000 2.06902 0.00000 0.00000 0.00000 -4.13804 0.00000 0.00000 -4.13804 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 1789.062 0.000 0.000 1789.062 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.5511769E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.5511769E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4439187E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4439187E-03 :DEN : DENSITY INTEGRALS = -6223.960122 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.65978 0.65258 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.42757 -0.65978 -0.76779 v5,v5c,v5x 0.17330 0.65258 -0.47928 :VZERY:v0,v0c,v0x -0.69295 0.00000 -0.69295 v5,v5c,v5x -0.69295 0.00000 -0.69295 :VZERX:v0,v0c,v0x 0.07553 0.75349 -0.67796 v5,v5c,v5x 0.07553 0.75349 -0.67796 ------- FeSe.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5675 E(BOTTOM)= -3.605 E(TOP)= -3.530 LOCAL ORBITAL :E2_0001: E( 2)= 0.2350 E(BOTTOM)= -0.010 E(TOP)= 0.480 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Se :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= 0.3000 APW+lo :E2_0002: E( 2)= -3.1250 E(BOTTOM)= -3.160 E(TOP)= -3.090 LOCAL ORBITAL :E0_0002: E( 0)= -1.0100 E(BOTTOM)= -1.550 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 551LOs: 54 RKM= 7.99 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5714790 -3.5714790 -3.5630094 -3.5630094 -3.5595326 :EIG00006: -3.5576525 -3.1218210 -3.1217615 -3.1213069 -3.1212859 :EIG00011: -3.1209009 -3.1209009 -3.1208531 -3.1208531 -3.1201923 :EIG00016: -3.1201490 -0.6606555 -0.5692426 -0.0391844 0.0780220 :EIG00021: 0.0946994 0.0946994 0.1503696 0.1592861 0.1592861 :EIG00026: 0.2835702 0.2864960 0.3283743 0.3441583 0.3441583 :EIG00031: 0.3774533 0.4276018 0.5277430 0.5277430 0.5881719 :EIG00036: 0.7358488 0.7979630 0.8920920 0.8920920 0.9149725 :EIG00041: 1.2867692 1.3448937 1.3578189 1.3700315 1.3755159 :EIG00046: 1.3789444 1.3789444 1.4300732 1.4678338 1.4678338 :EIG00051: 1.5871427 1.5871427 1.6774037 1.7094203 1.8902649 :EIG00056: 1.9661520 ******************************************************** :KPT : NUMBER OF K-POINTS: 819 ------- FeSe.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00022: 22 0.082013 0.146846 2.00000000 :BAN00023: 23 0.100400 0.157683 2.00000000 :BAN00024: 24 0.121156 0.179250 2.00000000 :BAN00025: 25 0.156362 0.239845 2.00000000 :BAN00026: 26 0.201215 0.287360 2.00000000 :BAN00027: 27 0.222274 0.299938 2.00000000 :BAN00028: 28 0.224422 0.328374 2.00000000 :BAN00029: 29 0.268034 0.358109 1.92527059 :BAN00030: 30 0.268034 0.358109 1.86113641 :BAN00031: 31 0.305494 0.453818 0.11776729 :BAN00032: 32 0.305759 0.455054 0.09582571 :BAN00033: 33 0.392190 0.527743 0.00000000 :BAN00034: 34 0.392190 0.527743 0.00000000 :BAN00035: 35 0.588172 0.851658 0.00000000 :BAN00036: 36 0.695007 0.862305 0.00000000 :BAN00037: 37 0.771321 0.970640 0.00000000 Energy to separate low and high energystates: -0.08918 :NLDA : NUMBER OF ELECTRONS = 60.000 :FLDA : F E R M I - ENERGY = 0.82875 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 60.000 :FER : F E R M I - ENERGY = 0.42238 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.045214 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3852 6.4398 6.1759 0.0345 2.1287 4.3112 0.0000 1.3606 1.2273 1.2405 2.3475 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0625 -0.6213 6.0476 -3.5346 0.0564 -0.6157 0.0065 -0.7518 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3227 0.0524 0.3922 0.1026 6.1195 0.2524 0.0281 0.1455 :VZZ001: EFG INSIDE SPHERE 1 = 0.656836 UP TO R = 2.38000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.646917 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.4031 2.187410.0434 0.0107 0.7444 1.4430 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: 1.2990 -0.5904 0.0147 -0.6848 9.9819 -3.1210 0.0002 -2.7263 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.1041 0.0796 2.1727 0.0998 0.0615 0.2123 0.0105 0.2510 :VZZ002: EFG INSIDE SPHERE 2 = -4.148463 UP TO R = 2.11000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 60.000000 :SUM : SUM OF EIGENVALUES = -103.138944361 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 76.980198857 = 26.1529336087 sum_i Sigma_oo(i)*n(i)/2= 81.7847313652 *n/2= 81.7945499631 :EORB -0.707696621514 ------- FeSe.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.460748711 Ry :2S 001: 2S -59.385781221 Ry :2PP001: 2P* -51.087847567 Ry :2P 001: 2P -50.170438196 Ry :3S 001: 3S -6.057718370 Ry 2.ATOM Se 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 1418.377 0.000 0.000 -1418.377 :1S 002: 1S -918.025070514 Ry :2S 002: 2S -117.290870542 Ry :2PP002: 2P* -105.138434429 Ry :2P 002: 2P -102.069057251 Ry :3S 002: 3S -14.904272631 Ry :3PP002: 3P* -10.748976976 Ry :3P 002: 3P -10.317429941 Ry ------- FeSe.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.825446 0.000000 14883.055605 14888.881052 :RTO002: 2 54.267887 0.000000 39112.289175 39166.557062 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 6.6156949 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0442813 :NTO002: TOTAL CHARGE IN SPHERE 2 = 31.6465197 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 120.00000 119.99730 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 6.6182181 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0446142 :OTO002: TOTAL CHARGE IN SPHERE 2 = 31.6462768 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 120.00000 120.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0002409 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0002222 :DIS : CHARGE DISTANCE ( 0.0002409 for atom 1 spin 1) 0.0002316 :BIG check (qbig,qrms,qtot) 0.803D-04 0.164D-03 0.232D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 8.77596 DISTAN 0.0000701 :CHARG: CLM CHARGE TOTAL 3.20592 DISTAN 0.0001528 :REDuction and DMIX in Broyd: 1.0995 0.2000 :INFO : Dynamic rescale 0.477D+01 :INFO : Number of Memory Steps 8 Skipping 237 :INFO : Reduction 0.9505 Expected 0.0469 Next 0.0772 All 0.9416 :INFO : Bounds 0.989D-01 0.200D+00 0.130D+01 0.989D-01 :DIRM : MEMORY 8/8 RESCALE 4.773 RED 0.951 PRED 0.047 NEXT 0.077 :INFO : DMIXM and Projections 0.989D-01 0.772D-01 :DIRP : |BROYD|= 0.155D-02 |PRATT|= 0.191D-03 ANGLE= 21.4 DEGREES :DIRB : |BROYD|= 0.637D-02 |PRATT|= 0.916D-03 ANGLE= 18.2 DEGREES MSEC1 MIXING SCHEME WITH 0.099 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 6.6182250 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0445190 :CTO002: TOTAL CHARGE IN SPHERE 2 = 31.6463685 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 120.00000 120.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14812.661050 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 370.685 0.000 0.000 370.685 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 0.000 370.685 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 370.685000000 partial forces ------- FeSe.scf0 -------- --------- :ITE762:762. ITERATION --------- :NATO : 2 INDEPENDEND AND 4 TOTAL ATOMS IN UNITCELL SUBSTANCE: FeSe LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.12881 7.12881 10.43450 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 530.28024 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 80 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.31314E+00 :EFG001: EFG = 0.51214 *10**21 V / m**2 V20 TOT/SRF= 0.44353 -0.05135 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.25607 0.00000 0.00000 -0.25607 0.00000 0.00000 0.00000 -0.25607 0.00000 0.00000 -0.25607 0.00000 0.00000 0.00000 0.51214 0.00000 0.00000 0.51214 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 Se VCOUL-ZERO = 0.13078E+00 :EFG002: EFG = -4.11804 *10**21 V / m**2 V20 TOT/SRF= -3.56632 0.01026 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 2.05902 0.00000 0.00000 2.05902 0.00000 0.00000 0.00000 2.05902 0.00000 0.00000 2.05902 0.00000 0.00000 0.00000 -4.11804 0.00000 0.00000 -4.11804 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 1787.850 0.000 0.000 1787.850 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.5512140E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.5512140E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4442250E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4442250E-03 :DEN : DENSITY INTEGRALS = -6223.963046 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.65969 0.65259 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.42751 -0.65969 -0.76781 v5,v5c,v5x 0.17331 0.65259 -0.47928 :VZERY:v0,v0c,v0x -0.69295 0.00000 -0.69295 v5,v5c,v5x -0.69295 0.00000 -0.69295 :VZERX:v0,v0c,v0x 0.07553 0.75350 -0.67797 v5,v5c,v5x 0.07553 0.75350 -0.67797 ------- FeSe.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5675 E(BOTTOM)= -3.605 E(TOP)= -3.530 LOCAL ORBITAL :E2_0001: E( 2)= 0.2350 E(BOTTOM)= -0.010 E(TOP)= 0.480 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Se :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= 0.3000 APW+lo :E2_0002: E( 2)= -3.1250 E(BOTTOM)= -3.160 E(TOP)= -3.090 LOCAL ORBITAL :E0_0002: E( 0)= -1.0100 E(BOTTOM)= -1.550 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 551LOs: 54 RKM= 7.99 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5714160 -3.5714160 -3.5629462 -3.5629462 -3.5597079 :EIG00006: -3.5578281 -3.1217675 -3.1217081 -3.1212533 -3.1212323 :EIG00011: -3.1208517 -3.1208517 -3.1208039 -3.1208039 -3.1201446 :EIG00016: -3.1201013 -0.6606296 -0.5692124 -0.0391781 0.0780780 :EIG00021: 0.0946706 0.0946706 0.1504342 0.1592862 0.1592862 :EIG00026: 0.2834676 0.2864114 0.3284651 0.3441082 0.3441082 :EIG00031: 0.3775319 0.4276217 0.5277274 0.5277274 0.5881830 :EIG00036: 0.7358889 0.7979266 0.8921142 0.8921142 0.9149382 :EIG00041: 1.2867715 1.3448898 1.3578334 1.3700456 1.3755228 :EIG00046: 1.3789456 1.3789456 1.4300762 1.4678414 1.4678414 :EIG00051: 1.5871518 1.5871518 1.6774055 1.7094131 1.8902840 :EIG00056: 1.9661735 ******************************************************** :KPT : NUMBER OF K-POINTS: 819 ------- FeSe.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00022: 22 0.081989 0.146872 2.00000000 :BAN00023: 23 0.100388 0.157743 2.00000000 :BAN00024: 24 0.121157 0.179243 2.00000000 :BAN00025: 25 0.156422 0.239867 2.00000000 :BAN00026: 26 0.201183 0.287256 2.00000000 :BAN00027: 27 0.222298 0.299867 2.00000000 :BAN00028: 28 0.224378 0.328465 2.00000000 :BAN00029: 29 0.267981 0.358066 1.92539525 :BAN00030: 30 0.267981 0.358066 1.86119081 :BAN00031: 31 0.305426 0.453820 0.11771303 :BAN00032: 32 0.305690 0.455055 0.09570091 :BAN00033: 33 0.392175 0.527727 0.00000000 :BAN00034: 34 0.392175 0.527727 0.00000000 :BAN00035: 35 0.588183 0.851658 0.00000000 :BAN00036: 36 0.694995 0.862314 0.00000000 :BAN00037: 37 0.771334 0.970655 0.00000000 Energy to separate low and high energystates: -0.08918 :NLDA : NUMBER OF ELECTRONS = 60.000 :FLDA : F E R M I - ENERGY = 0.82874 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 60.000 :FER : F E R M I - ENERGY = 0.42238 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.045450 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3852 6.4398 6.1761 0.0345 2.1287 4.3112 0.0000 1.3610 1.2266 1.2401 2.3484 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0625 -0.6212 6.0476 -3.5346 0.0564 -0.6157 0.0065 -0.7518 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3228 0.0524 0.3922 0.1026 6.1197 0.2523 0.0281 0.1455 :VZZ001: EFG INSIDE SPHERE 1 = 0.587127 UP TO R = 2.38000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.646737 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.4030 2.187210.0434 0.0107 0.7443 1.4429 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: 1.2990 -0.5904 0.0147 -0.6847 9.9819 -3.1209 0.0002 -2.7258 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.1041 0.0796 2.1725 0.0998 0.0615 0.2123 0.0105 0.2510 :VZZ002: EFG INSIDE SPHERE 2 = -4.148263 UP TO R = 2.11000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 60.000000 :SUM : SUM OF EIGENVALUES = -103.138122455 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 76.980198857 = 26.1529336087 sum_i Sigma_oo(i)*n(i)/2= 81.7847313652 *n/2= 81.7945499631 :EORB -0.707696621514 ------- FeSe.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.460724024 Ry :2S 001: 2S -59.385766192 Ry :2PP001: 2P* -51.087830885 Ry :2P 001: 2P -50.170421669 Ry :3S 001: 3S -6.057733797 Ry 2.ATOM Se 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 1417.628 0.000 0.000 -1417.628 :1S 002: 1S -918.025020684 Ry :2S 002: 2S -117.290825423 Ry :2PP002: 2P* -105.138388931 Ry :2P 002: 2P -102.069011805 Ry :3S 002: 3S -14.904221293 Ry :3PP002: 3P* -10.748925663 Ry :3P 002: 3P -10.317378509 Ry ------- FeSe.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.825783 0.000000 14883.055073 14888.880856 :RTO002: 2 54.266888 0.000000 39112.289227 39166.556115 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 6.6155835 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0445172 :NTO002: TOTAL CHARGE IN SPHERE 2 = 31.6463395 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 120.00000 119.99730 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 6.6182250 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0445190 :OTO002: TOTAL CHARGE IN SPHERE 2 = 31.6463685 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 120.00000 120.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0000151 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000253 :DIS : CHARGE DISTANCE ( 0.0000253 for atom 2 spin 1) 0.0000202 :BIG check (qbig,qrms,qtot) 0.844D-05 0.147D-04 0.202D-04 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 8.77610 DISTAN 0.0000119 :CHARG: CLM CHARGE TOTAL 3.20592 DISTAN 0.0000093 :REDuction and DMIX in Broyd: 1.1000 0.2000 :INFO : Dynamic rescale 0.436D+01 :INFO : Number of Memory Steps 8 Skipping 238 :INFO : Reduction 0.1271 Expected 0.0772 Next 0.9162 All 0.0678 :INFO : Bounds 0.200D+00 0.200D+00 0.109D+00 0.109D+00 :DIRM : MEMORY 8/8 RESCALE 4.357 RED 0.127 PRED 0.077 NEXT 0.916 :INFO : DMIXM and Projections 0.109D+00 0.916D+00 :DIRP : |BROYD|= 0.466D-04 |PRATT|= 0.325D-04 ANGLE= 29.0 DEGREES :DIRB : |BROYD|= 0.155D-03 |PRATT|= 0.682D-04 ANGLE= 29.8 DEGREES MSEC1 MIXING SCHEME WITH 0.109 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 6.6182347 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0445168 :CTO002: TOTAL CHARGE IN SPHERE 2 = 31.6463658 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 120.00000 120.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14812.661109 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 370.222 0.000 0.000 370.222 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 0.000 370.222 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 370.222000000 partial forces ------- FeSe.scf0 -------- --------- :ITE763:763. ITERATION --------- :NATO : 2 INDEPENDEND AND 4 TOTAL ATOMS IN UNITCELL SUBSTANCE: FeSe LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.12881 7.12881 10.43450 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 530.28024 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 80 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.31314E+00 :EFG001: EFG = 0.51042 *10**21 V / m**2 V20 TOT/SRF= 0.44203 -0.05135 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.25521 0.00000 0.00000 -0.25521 0.00000 0.00000 0.00000 -0.25521 0.00000 0.00000 -0.25521 0.00000 0.00000 0.00000 0.51042 0.00000 0.00000 0.51042 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 Se VCOUL-ZERO = 0.13078E+00 :EFG002: EFG = -4.11747 *10**21 V / m**2 V20 TOT/SRF= -3.56583 0.01026 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 2.05873 0.00000 0.00000 2.05873 0.00000 0.00000 0.00000 2.05873 0.00000 0.00000 2.05873 0.00000 0.00000 0.00000 -4.11747 0.00000 0.00000 -4.11747 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 1787.977 0.000 0.000 1787.977 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.5512167E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.5512167E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4442140E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4442140E-03 :DEN : DENSITY INTEGRALS = -6223.963086 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.65969 0.65259 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.42751 -0.65969 -0.76782 v5,v5c,v5x 0.17331 0.65259 -0.47929 :VZERY:v0,v0c,v0x -0.69295 0.00000 -0.69295 v5,v5c,v5x -0.69295 0.00000 -0.69295 :VZERX:v0,v0c,v0x 0.07553 0.75350 -0.67797 v5,v5c,v5x 0.07553 0.75350 -0.67797 ------- FeSe.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5675 E(BOTTOM)= -3.605 E(TOP)= -3.530 LOCAL ORBITAL :E2_0001: E( 2)= 0.2350 E(BOTTOM)= -0.010 E(TOP)= 0.480 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Se :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= 0.3000 APW+lo :E2_0002: E( 2)= -3.1250 E(BOTTOM)= -3.160 E(TOP)= -3.090 LOCAL ORBITAL :E0_0002: E( 0)= -1.0100 E(BOTTOM)= -1.550 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 551LOs: 54 RKM= 7.99 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5714174 -3.5714174 -3.5629476 -3.5629476 -3.5597074 :EIG00006: -3.5578275 -3.1217673 -3.1217079 -3.1212532 -3.1212321 :EIG00011: -3.1208517 -3.1208517 -3.1208039 -3.1208039 -3.1201447 :EIG00016: -3.1201014 -0.6606305 -0.5692135 -0.0391781 0.0780773 :EIG00021: 0.0946697 0.0946697 0.1504330 0.1592853 0.1592853 :EIG00026: 0.2834675 0.2864113 0.3284637 0.3441077 0.3441077 :EIG00031: 0.3775304 0.4276216 0.5277268 0.5277268 0.5881825 :EIG00036: 0.7358881 0.7979264 0.8921141 0.8921141 0.9149377 :EIG00041: 1.2867716 1.3448894 1.3578331 1.3700450 1.3755229 :EIG00046: 1.3789452 1.3789452 1.4300754 1.4678411 1.4678411 :EIG00051: 1.5871517 1.5871517 1.6774056 1.7094129 1.8902839 :EIG00056: 1.9661731 ******************************************************** :KPT : NUMBER OF K-POINTS: 819 ------- FeSe.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00022: 22 0.081988 0.146871 2.00000000 :BAN00023: 23 0.100387 0.157742 2.00000000 :BAN00024: 24 0.121156 0.179243 2.00000000 :BAN00025: 25 0.156421 0.239866 2.00000000 :BAN00026: 26 0.201182 0.287256 2.00000000 :BAN00027: 27 0.222298 0.299867 2.00000000 :BAN00028: 28 0.224377 0.328464 2.00000000 :BAN00029: 29 0.267981 0.358065 1.92539416 :BAN00030: 30 0.267981 0.358065 1.86119118 :BAN00031: 31 0.305425 0.453819 0.11771325 :BAN00032: 32 0.305690 0.455054 0.09570141 :BAN00033: 33 0.392175 0.527727 0.00000000 :BAN00034: 34 0.392175 0.527727 0.00000000 :BAN00035: 35 0.588183 0.851658 0.00000000 :BAN00036: 36 0.694994 0.862314 0.00000000 :BAN00037: 37 0.771334 0.970655 0.00000000 Energy to separate low and high energystates: -0.08918 :NLDA : NUMBER OF ELECTRONS = 60.000 :FLDA : F E R M I - ENERGY = 0.82874 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 60.000 :FER : F E R M I - ENERGY = 0.42264 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.043652 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3853 6.4400 6.1741 0.0345 2.1288 4.3112 0.0000 1.3613 1.2226 1.2403 2.3499 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0625 -0.6212 6.0476 -3.5346 0.0564 -0.6157 0.0065 -0.7518 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3228 0.0525 0.3924 0.1028 6.1176 0.2524 0.0281 0.1455 :VZZ001: EFG INSIDE SPHERE 1 = 0.443954 UP TO R = 2.38000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.647649 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.4031 2.188110.0434 0.0107 0.7447 1.4434 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: 1.2990 -0.5904 0.0147 -0.6847 9.9819 -3.1209 0.0002 -2.7258 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.1041 0.0793 2.1734 0.0999 0.0615 0.2125 0.0104 0.2510 :VZZ002: EFG INSIDE SPHERE 2 = -4.186079 UP TO R = 2.11000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 60.000000 :SUM : SUM OF EIGENVALUES = -103.137089920 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.0037255793 = 26.1570493601 sum_i Sigma_oo(i)*n(i)/2= 81.8102990236 *n/2= 81.8654186014 :EORB -0.714655755416 ------- FeSe.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.460723323 Ry :2S 001: 2S -59.385765711 Ry :2PP001: 2P* -51.087830360 Ry :2P 001: 2P -50.170421148 Ry :3S 001: 3S -6.057734541 Ry 2.ATOM Se 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 1417.711 0.000 0.000 -1417.711 :1S 002: 1S -918.025017279 Ry :2S 002: 2S -117.290822727 Ry :2PP002: 2P* -105.138386068 Ry :2P 002: 2P -102.069008965 Ry :3S 002: 3S -14.904221213 Ry :3PP002: 3P* -10.748925584 Ry :3P 002: 3P -10.317378478 Ry ------- FeSe.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.826477 0.000000 14883.055054 14888.881531 :RTO002: 2 54.268929 0.000000 39112.289165 39166.558094 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 6.6173567 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0427186 :NTO002: TOTAL CHARGE IN SPHERE 2 = 31.6472515 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 120.00000 119.99730 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 6.6182347 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0445168 :OTO002: TOTAL CHARGE IN SPHERE 2 = 31.6463658 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 120.00000 120.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0014711 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0008024 :DIS : CHARGE DISTANCE ( 0.0014711 for atom 1 spin 1) 0.0011367 :BIG check (qbig,qrms,qtot) 0.490D-03 0.838D-03 0.114D-02 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 8.77609 DISTAN 0.0001238 :CHARG: CLM CHARGE TOTAL 3.20592 DISTAN 0.0003220 :REDuction and DMIX in Broyd: 1.0977 0.2000 :INFO : Dynamic rescale 0.439D+01 :INFO : Number of Memory Steps 8 Skipping 239 :INFO : Reduction 25.6334 Expected 0.9162 Next 0.0319 All 30.8915 :INFO : Bounds 0.546D-01 0.200D+00 0.314D+01 0.546D-01 :DIRM : MEMORY 8/8 RESCALE 4.389 RED 25.633 PRED 0.916 NEXT 0.032 :INFO : DMIXM and Projections 0.546D-01 0.319D-01 :DIRP : |BROYD|= 0.422D-04 |PRATT|= 0.171D-03 ANGLE= 64.4 DEGREES :DIRB : |BROYD|= 0.159D-03 |PRATT|= 0.106D-02 ANGLE= 76.3 DEGREES MSEC1 MIXING SCHEME WITH 0.055 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 6.6182268 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0445188 :CTO002: TOTAL CHARGE IN SPHERE 2 = 31.6463678 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 120.00000 120.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14812.667008 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 370.266 0.000 0.000 370.266 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 370.266 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 370.266000000 partial forces ------- FeSe.scf0 -------- --------- :ITE764:764. ITERATION --------- :NATO : 2 INDEPENDEND AND 4 TOTAL ATOMS IN UNITCELL SUBSTANCE: FeSe LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.12881 7.12881 10.43450 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 530.28024 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 80 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.31314E+00 :EFG001: EFG = 0.51157 *10**21 V / m**2 V20 TOT/SRF= 0.44303 -0.05135 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.25578 0.00000 0.00000 -0.25578 0.00000 0.00000 0.00000 -0.25578 0.00000 0.00000 -0.25578 0.00000 0.00000 0.00000 0.51157 0.00000 0.00000 0.51157 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 Se VCOUL-ZERO = 0.13078E+00 :EFG002: EFG = -4.11787 *10**21 V / m**2 V20 TOT/SRF= -3.56618 0.01026 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 2.05893 0.00000 0.00000 2.05893 0.00000 0.00000 0.00000 2.05893 0.00000 0.00000 2.05893 0.00000 0.00000 0.00000 -4.11787 0.00000 0.00000 -4.11787 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 1787.961 0.000 0.000 1787.961 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.5512179E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.5512179E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4442224E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4442224E-03 :DEN : DENSITY INTEGRALS = -6223.962825 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.65969 0.65259 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.42751 -0.65969 -0.76781 v5,v5c,v5x 0.17331 0.65259 -0.47928 :VZERY:v0,v0c,v0x -0.69295 0.00000 -0.69295 v5,v5c,v5x -0.69295 0.00000 -0.69295 :VZERX:v0,v0c,v0x 0.07553 0.75350 -0.67797 v5,v5c,v5x 0.07553 0.75350 -0.67797 ------- FeSe.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5675 E(BOTTOM)= -3.605 E(TOP)= -3.530 LOCAL ORBITAL :E2_0001: E( 2)= 0.2350 E(BOTTOM)= -0.010 E(TOP)= 0.480 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Se :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= 0.3000 APW+lo :E2_0002: E( 2)= -3.1250 E(BOTTOM)= -3.160 E(TOP)= -3.090 LOCAL ORBITAL :E0_0002: E( 0)= -1.0100 E(BOTTOM)= -1.550 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 551LOs: 54 RKM= 7.99 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5714187 -3.5714187 -3.5629489 -3.5629489 -3.5597076 :EIG00006: -3.5578278 -3.1217689 -3.1217095 -3.1212548 -3.1212337 :EIG00011: -3.1208532 -3.1208532 -3.1208054 -3.1208054 -3.1201461 :EIG00016: -3.1201028 -0.6606303 -0.5692132 -0.0391785 0.0780762 :EIG00021: 0.0946697 0.0946697 0.1504316 0.1592854 0.1592854 :EIG00026: 0.2834673 0.2864112 0.3284621 0.3441073 0.3441073 :EIG00031: 0.3775289 0.4276216 0.5277269 0.5277269 0.5881824 :EIG00036: 0.7358873 0.7979265 0.8921136 0.8921136 0.9149383 :EIG00041: 1.2867716 1.3448900 1.3578331 1.3700453 1.3755227 :EIG00046: 1.3789447 1.3789447 1.4300757 1.4678414 1.4678414 :EIG00051: 1.5871518 1.5871518 1.6774051 1.7094127 1.8902833 :EIG00056: 1.9661728 ******************************************************** :KPT : NUMBER OF K-POINTS: 819 ------- FeSe.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00022: 22 0.081988 0.146871 2.00000000 :BAN00023: 23 0.100387 0.157741 2.00000000 :BAN00024: 24 0.121156 0.179243 2.00000000 :BAN00025: 25 0.156420 0.239865 2.00000000 :BAN00026: 26 0.201181 0.287255 2.00000000 :BAN00027: 27 0.222297 0.299867 2.00000000 :BAN00028: 28 0.224377 0.328462 2.00000000 :BAN00029: 29 0.267980 0.358065 1.92539314 :BAN00030: 30 0.267980 0.358065 1.86119222 :BAN00031: 31 0.305425 0.453819 0.11771293 :BAN00032: 32 0.305689 0.455054 0.09570171 :BAN00033: 33 0.392174 0.527727 0.00000000 :BAN00034: 34 0.392174 0.527727 0.00000000 :BAN00035: 35 0.588182 0.851658 0.00000000 :BAN00036: 36 0.694994 0.862314 0.00000000 :BAN00037: 37 0.771334 0.970655 0.00000000 Energy to separate low and high energystates: -0.08918 :NLDA : NUMBER OF ELECTRONS = 60.000 :FLDA : F E R M I - ENERGY = 0.82874 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 60.000 :FER : F E R M I - ENERGY = 0.42264 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.043657 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3853 6.4400 6.1741 0.0345 2.1288 4.3112 0.0000 1.3613 1.2226 1.2403 2.3499 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0625 -0.6212 6.0476 -3.5346 0.0564 -0.6157 0.0065 -0.7518 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3228 0.0525 0.3924 0.1028 6.1176 0.2524 0.0281 0.1455 :VZZ001: EFG INSIDE SPHERE 1 = 0.444239 UP TO R = 2.38000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.647646 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.4031 2.188110.0434 0.0107 0.7447 1.4434 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: 1.2990 -0.5904 0.0147 -0.6847 9.9819 -3.1209 0.0002 -2.7258 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.1041 0.0793 2.1734 0.0999 0.0615 0.2125 0.0104 0.2510 :VZZ002: EFG INSIDE SPHERE 2 = -4.186056 UP TO R = 2.11000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 60.000000 :SUM : SUM OF EIGENVALUES = -103.137141742 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.0037255793 = 26.1570493601 sum_i Sigma_oo(i)*n(i)/2= 81.8102990236 *n/2= 81.8654186014 :EORB -0.714655755416 ------- FeSe.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.460726868 Ry :2S 001: 2S -59.385768652 Ry :2PP001: 2P* -51.087833400 Ry :2P 001: 2P -50.170424179 Ry :3S 001: 3S -6.057735584 Ry 2.ATOM Se 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 1417.693 0.000 0.000 -1417.693 :1S 002: 1S -918.025024143 Ry :2S 002: 2S -117.290828266 Ry :2PP002: 2P* -105.138391888 Ry :2P 002: 2P -102.069014747 Ry :3S 002: 3S -14.904222790 Ry :3PP002: 3P* -10.748927155 Ry :3P 002: 3P -10.317379977 Ry ------- FeSe.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.826484 0.000000 14883.055082 14888.881566 :RTO002: 2 54.268929 0.000000 39112.289268 39166.558197 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 6.6173521 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0427243 :NTO002: TOTAL CHARGE IN SPHERE 2 = 31.6472481 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 120.00000 119.99730 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 6.6182268 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0445188 :OTO002: TOTAL CHARGE IN SPHERE 2 = 31.6463678 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 120.00000 120.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0014682 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0007965 :DIS : CHARGE DISTANCE ( 0.0014682 for atom 1 spin 1) 0.0011323 :BIG check (qbig,qrms,qtot) 0.489D-03 0.835D-03 0.113D-02 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 8.77610 DISTAN 0.0001227 :CHARG: CLM CHARGE TOTAL 3.20592 DISTAN 0.0003205 :REDuction and DMIX in Broyd: 1.0977 0.2000 :INFO : Dynamic rescale 0.443D+01 :INFO : Number of Memory Steps 8 Skipping 240 :INFO : Reduction 0.9934 Expected 0.0319 Next 0.0198 All 0.9953 :INFO : Bounds 0.548D-01 0.200D+00 0.505D+01 0.548D-01 :DIRM : MEMORY 8/8 RESCALE 4.426 RED 0.993 PRED 0.032 NEXT 0.020 :INFO : DMIXM and Projections 0.548D-01 0.198D-01 :DIRP : |BROYD|= 0.106D-03 |PRATT|= 0.171D-03 ANGLE= 115.6 DEGREES :DIRB : |BROYD|= 0.376D-03 |PRATT|= 0.106D-02 ANGLE= 103.7 DEGREES MSEC1 MIXING SCHEME WITH 0.055 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 6.6182442 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0445161 :CTO002: TOTAL CHARGE IN SPHERE 2 = 31.6463618 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 120.00000 120.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14812.667009 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 370.268 0.000 0.000 370.268 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 370.268 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 370.268000000 partial forces ------- FeSe.scf0 -------- --------- :ITE765:765. ITERATION --------- :NATO : 2 INDEPENDEND AND 4 TOTAL ATOMS IN UNITCELL SUBSTANCE: FeSe LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.12881 7.12881 10.43450 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 530.28024 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 80 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.31314E+00 :EFG001: EFG = 0.50862 *10**21 V / m**2 V20 TOT/SRF= 0.44048 -0.05133 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.25431 0.00000 0.00000 -0.25431 0.00000 0.00000 0.00000 -0.25431 0.00000 0.00000 -0.25431 0.00000 0.00000 0.00000 0.50862 0.00000 0.00000 0.50862 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 Se VCOUL-ZERO = 0.13078E+00 :EFG002: EFG = -4.11648 *10**21 V / m**2 V20 TOT/SRF= -3.56498 0.01026 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 2.05824 0.00000 0.00000 2.05824 0.00000 0.00000 0.00000 2.05824 0.00000 0.00000 2.05824 0.00000 0.00000 0.00000 -4.11648 0.00000 0.00000 -4.11648 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 1788.072 0.000 0.000 1788.072 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.5512216E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.5512216E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4442028E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4442028E-03 :DEN : DENSITY INTEGRALS = -6223.963245 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.65969 0.65259 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.42750 -0.65969 -0.76782 v5,v5c,v5x 0.17331 0.65259 -0.47929 :VZERY:v0,v0c,v0x -0.69295 0.00000 -0.69295 v5,v5c,v5x -0.69295 0.00000 -0.69295 :VZERX:v0,v0c,v0x 0.07553 0.75350 -0.67797 v5,v5c,v5x 0.07553 0.75350 -0.67797 ------- FeSe.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5675 E(BOTTOM)= -3.605 E(TOP)= -3.530 LOCAL ORBITAL :E2_0001: E( 2)= 0.2350 E(BOTTOM)= -0.010 E(TOP)= 0.480 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Se :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= 0.3000 APW+lo :E2_0002: E( 2)= -3.1250 E(BOTTOM)= -3.160 E(TOP)= -3.090 LOCAL ORBITAL :E0_0002: E( 0)= -1.0100 E(BOTTOM)= -1.550 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 551LOs: 54 RKM= 7.99 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5714153 -3.5714153 -3.5629455 -3.5629455 -3.5597050 :EIG00006: -3.5578252 -3.1217678 -3.1217084 -3.1212536 -3.1212326 :EIG00011: -3.1208525 -3.1208525 -3.1208047 -3.1208047 -3.1201455 :EIG00016: -3.1201022 -0.6606315 -0.5692147 -0.0391775 0.0780786 :EIG00021: 0.0946700 0.0946700 0.1504350 0.1592848 0.1592848 :EIG00026: 0.2834691 0.2864126 0.3284658 0.3441089 0.3441089 :EIG00031: 0.3775325 0.4276213 0.5277268 0.5277268 0.5881822 :EIG00036: 0.7358887 0.7979266 0.8921146 0.8921146 0.9149369 :EIG00041: 1.2867715 1.3448886 1.3578326 1.3700443 1.3755233 :EIG00046: 1.3789457 1.3789457 1.4300744 1.4678403 1.4678403 :EIG00051: 1.5871513 1.5871513 1.6774058 1.7094131 1.8902841 :EIG00056: 1.9661735 ******************************************************** :KPT : NUMBER OF K-POINTS: 819 ------- FeSe.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00022: 22 0.081988 0.146871 2.00000000 :BAN00023: 23 0.100388 0.157744 2.00000000 :BAN00024: 24 0.121156 0.179242 2.00000000 :BAN00025: 25 0.156423 0.239868 2.00000000 :BAN00026: 26 0.201184 0.287257 2.00000000 :BAN00027: 27 0.222299 0.299868 2.00000000 :BAN00028: 28 0.224379 0.328466 2.00000000 :BAN00029: 29 0.267983 0.358066 1.92539491 :BAN00030: 30 0.267983 0.358066 1.86118886 :BAN00031: 31 0.305427 0.453820 0.11771416 :BAN00032: 32 0.305692 0.455055 0.09570207 :BAN00033: 33 0.392177 0.527727 0.00000000 :BAN00034: 34 0.392177 0.527727 0.00000000 :BAN00035: 35 0.588182 0.851658 0.00000000 :BAN00036: 36 0.694995 0.862314 0.00000000 :BAN00037: 37 0.771334 0.970655 0.00000000 Energy to separate low and high energystates: -0.08918 :NLDA : NUMBER OF ELECTRONS = 60.000 :FLDA : F E R M I - ENERGY = 0.82874 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 60.000 :FER : F E R M I - ENERGY = 0.42264 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.043638 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3853 6.4400 6.1741 0.0345 2.1288 4.3112 0.0000 1.3613 1.2226 1.2403 2.3499 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0625 -0.6212 6.0476 -3.5346 0.0564 -0.6157 0.0065 -0.7518 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3228 0.0525 0.3924 0.1028 6.1176 0.2524 0.0281 0.1455 :VZZ001: EFG INSIDE SPHERE 1 = 0.444068 UP TO R = 2.38000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.647658 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.4031 2.188110.0434 0.0107 0.7447 1.4434 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: 1.2990 -0.5904 0.0147 -0.6848 9.9819 -3.1209 0.0002 -2.7258 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.1041 0.0793 2.1734 0.0999 0.0615 0.2125 0.0104 0.2510 :VZZ002: EFG INSIDE SPHERE 2 = -4.186141 UP TO R = 2.11000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 60.000000 :SUM : SUM OF EIGENVALUES = -103.137061948 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.0037255793 = 26.1570493601 sum_i Sigma_oo(i)*n(i)/2= 81.8102990236 *n/2= 81.8654186014 :EORB -0.714655755416 ------- FeSe.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.460719225 Ry :2S 001: 2S -59.385761632 Ry :2PP001: 2P* -51.087826254 Ry :2P 001: 2P -50.170417045 Ry :3S 001: 3S -6.057732301 Ry 2.ATOM Se 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 1417.780 0.000 0.000 -1417.780 :1S 002: 1S -918.025014078 Ry :2S 002: 2S -117.290820269 Ry :2PP002: 2P* -105.138383423 Ry :2P 002: 2P -102.069006345 Ry :3S 002: 3S -14.904221847 Ry :3PP002: 3P* -10.748926219 Ry :3P 002: 3P -10.317379171 Ry ------- FeSe.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.826466 0.000000 14883.055023 14888.881489 :RTO002: 2 54.268956 0.000000 39112.289094 39166.558051 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 6.6173663 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0427045 :NTO002: TOTAL CHARGE IN SPHERE 2 = 31.6472608 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 120.00000 119.99730 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 6.6182442 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0445161 :OTO002: TOTAL CHARGE IN SPHERE 2 = 31.6463618 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 120.00000 120.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0014818 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0008151 :DIS : CHARGE DISTANCE ( 0.0014818 for atom 1 spin 1) 0.0011485 :BIG check (qbig,qrms,qtot) 0.494D-03 0.846D-03 0.115D-02 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 8.77607 DISTAN 0.0001257 :CHARG: CLM CHARGE TOTAL 3.20592 DISTAN 0.0003248 :REDuction and DMIX in Broyd: 1.0977 0.2000 :INFO : Dynamic rescale 0.446D+01 :INFO : Number of Memory Steps 8 Skipping 241 :INFO : Reduction 1.0189 Expected 0.0198 Next 0.0100 All 1.0137 :INFO : Bounds 0.541D-01 0.200D+00 0.100D+02 0.541D-01 :DIRM : MEMORY 8/8 RESCALE 4.464 RED 1.019 PRED 0.020 NEXT 0.010 :INFO : DMIXM and Projections 0.541D-01 0.999D-02 :DIRP : |BROYD|= 0.805D-04 |PRATT|= 0.175D-03 ANGLE= 124.6 DEGREES :DIRB : |BROYD|= 0.249D-03 |PRATT|= 0.106D-02 ANGLE= 123.2 DEGREES MSEC1 MIXING SCHEME WITH 0.054 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 6.6182517 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0445206 :CTO002: TOTAL CHARGE IN SPHERE 2 = 31.6463535 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 120.00000 120.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14812.667004 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 370.292 0.000 0.000 370.292 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 370.292 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 370.292000000 partial forces ------- FeSe.scf0 -------- --------- :ITE766:766. ITERATION --------- :NATO : 2 INDEPENDEND AND 4 TOTAL ATOMS IN UNITCELL SUBSTANCE: FeSe LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.12881 7.12881 10.43450 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 530.28024 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 80 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.31314E+00 :EFG001: EFG = 0.50818 *10**21 V / m**2 V20 TOT/SRF= 0.44010 -0.05133 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.25409 0.00000 0.00000 -0.25409 0.00000 0.00000 0.00000 -0.25409 0.00000 0.00000 -0.25409 0.00000 0.00000 0.00000 0.50818 0.00000 0.00000 0.50818 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 Se VCOUL-ZERO = 0.13078E+00 :EFG002: EFG = -4.11575 *10**21 V / m**2 V20 TOT/SRF= -3.56435 0.01026 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 2.05788 0.00000 0.00000 2.05788 0.00000 0.00000 0.00000 2.05788 0.00000 0.00000 2.05788 0.00000 0.00000 0.00000 -4.11575 0.00000 0.00000 -4.11575 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 1788.280 0.000 0.000 1788.280 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.5512324E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.5512324E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4442081E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4442081E-03 :DEN : DENSITY INTEGRALS = -6223.962733 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.65968 0.65259 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.42750 -0.65968 -0.76782 v5,v5c,v5x 0.17330 0.65259 -0.47929 :VZERY:v0,v0c,v0x -0.69295 0.00000 -0.69295 v5,v5c,v5x -0.69295 0.00000 -0.69295 :VZERX:v0,v0c,v0x 0.07553 0.75351 -0.67797 v5,v5c,v5x 0.07553 0.75351 -0.67797 ------- FeSe.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5675 E(BOTTOM)= -3.605 E(TOP)= -3.530 LOCAL ORBITAL :E2_0001: E( 2)= 0.2350 E(BOTTOM)= -0.010 E(TOP)= 0.480 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Se :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= 0.3000 APW+lo :E2_0002: E( 2)= -3.1250 E(BOTTOM)= -3.160 E(TOP)= -3.090 LOCAL ORBITAL :E0_0002: E( 0)= -1.0100 E(BOTTOM)= -1.550 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 551LOs: 54 RKM= 7.99 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5714112 -3.5714112 -3.5629414 -3.5629414 -3.5597031 :EIG00006: -3.5578232 -3.1217770 -3.1217176 -3.1212628 -3.1212417 :EIG00011: -3.1208618 -3.1208618 -3.1208140 -3.1208140 -3.1201550 :EIG00016: -3.1201117 -0.6606345 -0.5692183 -0.0391777 0.0780801 :EIG00021: 0.0946698 0.0946698 0.1504383 0.1592833 0.1592833 :EIG00026: 0.2834708 0.2864139 0.3284700 0.3441104 0.3441104 :EIG00031: 0.3775365 0.4276205 0.5277260 0.5277260 0.5881807 :EIG00036: 0.7358892 0.7979266 0.8921146 0.8921146 0.9149359 :EIG00041: 1.2867711 1.3448884 1.3578308 1.3700431 1.3755238 :EIG00046: 1.3789457 1.3789457 1.4300724 1.4678390 1.4678390 :EIG00051: 1.5871503 1.5871503 1.6774055 1.7094125 1.8902829 :EIG00056: 1.9661740 ******************************************************** :KPT : NUMBER OF K-POINTS: 819 ------- FeSe.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00022: 22 0.081987 0.146870 2.00000000 :BAN00023: 23 0.100388 0.157747 2.00000000 :BAN00024: 24 0.121156 0.179241 2.00000000 :BAN00025: 25 0.156426 0.239871 2.00000000 :BAN00026: 26 0.201186 0.287259 2.00000000 :BAN00027: 27 0.222301 0.299869 2.00000000 :BAN00028: 28 0.224380 0.328470 2.00000000 :BAN00029: 29 0.267985 0.358067 1.92539764 :BAN00030: 30 0.267985 0.358067 1.86118567 :BAN00031: 31 0.305429 0.453820 0.11771457 :BAN00032: 32 0.305694 0.455055 0.09570212 :BAN00033: 33 0.392179 0.527726 0.00000000 :BAN00034: 34 0.392179 0.527726 0.00000000 :BAN00035: 35 0.588181 0.851656 0.00000000 :BAN00036: 36 0.694995 0.862314 0.00000000 :BAN00037: 37 0.771334 0.970655 0.00000000 Energy to separate low and high energystates: -0.08918 :NLDA : NUMBER OF ELECTRONS = 60.000 :FLDA : F E R M I - ENERGY = 0.82874 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 60.000 :FER : F E R M I - ENERGY = 0.42265 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.043613 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3853 6.4400 6.1740 0.0345 2.1288 4.3112 0.0000 1.3613 1.2225 1.2403 2.3499 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0625 -0.6212 6.0476 -3.5346 0.0564 -0.6157 0.0065 -0.7518 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3228 0.0525 0.3924 0.1028 6.1176 0.2524 0.0281 0.1455 :VZZ001: EFG INSIDE SPHERE 1 = 0.443466 UP TO R = 2.38000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.647677 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.4031 2.188110.0434 0.0107 0.7447 1.4434 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: 1.2990 -0.5904 0.0147 -0.6848 9.9819 -3.1210 0.0002 -2.7258 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.1041 0.0793 2.1734 0.0999 0.0615 0.2125 0.0104 0.2510 :VZZ002: EFG INSIDE SPHERE 2 = -4.186222 UP TO R = 2.11000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 60.000000 :SUM : SUM OF EIGENVALUES = -103.137200960 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.0037255793 = 26.1570493601 sum_i Sigma_oo(i)*n(i)/2= 81.8102990236 *n/2= 81.8654186014 :EORB -0.714655755416 ------- FeSe.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.460718642 Ry :2S 001: 2S -59.385759095 Ry :2PP001: 2P* -51.087823976 Ry :2P 001: 2P -50.170414745 Ry :3S 001: 3S -6.057728773 Ry 2.ATOM Se 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 1417.908 0.000 0.000 -1417.908 :1S 002: 1S -918.025028480 Ry :2S 002: 2S -117.290833362 Ry :2PP002: 2P* -105.138396761 Ry :2P 002: 2P -102.069019648 Ry :3S 002: 3S -14.904231422 Ry :3PP002: 3P* -10.748935756 Ry :3P 002: 3P -10.317388629 Ry ------- FeSe.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.826444 0.000000 14883.055064 14888.881508 :RTO002: 2 54.269067 0.000000 39112.289235 39166.558303 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 6.6173783 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0426795 :NTO002: TOTAL CHARGE IN SPHERE 2 = 31.6472797 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 120.00000 119.99730 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 6.6182517 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0445206 :OTO002: TOTAL CHARGE IN SPHERE 2 = 31.6463535 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 120.00000 120.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0015068 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0008366 :DIS : CHARGE DISTANCE ( 0.0015068 for atom 1 spin 1) 0.0011717 :BIG check (qbig,qrms,qtot) 0.502D-03 0.862D-03 0.117D-02 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 8.77604 DISTAN 0.0001290 :CHARG: CLM CHARGE TOTAL 3.20592 DISTAN 0.0003308 :REDuction and DMIX in Broyd: 1.0977 0.2000 :INFO : Dynamic rescale 0.449D+01 :INFO : Number of Memory Steps 8 Skipping 242 :INFO : Reduction 1.0222 Expected 0.0100 Next 0.0085 All 1.0186 :INFO : Bounds 0.531D-01 0.200D+00 0.118D+02 0.531D-01 :DIRM : MEMORY 8/8 RESCALE 4.493 RED 1.022 PRED 0.010 NEXT 0.009 :INFO : DMIXM and Projections 0.531D-01 0.850D-02 :DIRP : |BROYD|= 0.481D-04 |PRATT|= 0.177D-03 ANGLE= 112.1 DEGREES :DIRB : |BROYD|= 0.108D-03 |PRATT|= 0.106D-02 ANGLE= 127.9 DEGREES MSEC1 MIXING SCHEME WITH 0.053 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 6.6182569 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0445234 :CTO002: TOTAL CHARGE IN SPHERE 2 = 31.6463481 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 120.00000 120.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14812.666999 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 370.372 0.000 0.000 370.372 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 370.372 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 370.372000000 partial forces ------- FeSe.scf0 -------- --------- :ITE767:767. ITERATION --------- :NATO : 2 INDEPENDEND AND 4 TOTAL ATOMS IN UNITCELL SUBSTANCE: FeSe LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.12881 7.12881 10.43450 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 530.28024 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 80 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.31314E+00 :EFG001: EFG = 0.50831 *10**21 V / m**2 V20 TOT/SRF= 0.44021 -0.05133 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.25416 0.00000 0.00000 -0.25416 0.00000 0.00000 0.00000 -0.25416 0.00000 0.00000 -0.25416 0.00000 0.00000 0.00000 0.50831 0.00000 0.00000 0.50831 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 Se VCOUL-ZERO = 0.13078E+00 :EFG002: EFG = -4.11670 *10**21 V / m**2 V20 TOT/SRF= -3.56517 0.01026 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 2.05835 0.00000 0.00000 2.05835 0.00000 0.00000 0.00000 2.05835 0.00000 0.00000 2.05835 0.00000 0.00000 0.00000 -4.11670 0.00000 0.00000 -4.11670 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 1788.295 0.000 0.000 1788.295 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.5512278E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.5512278E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4442130E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4442130E-03 :DEN : DENSITY INTEGRALS = -6223.962598 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.65968 0.65259 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.42750 -0.65968 -0.76782 v5,v5c,v5x 0.17330 0.65259 -0.47929 :VZERY:v0,v0c,v0x -0.69295 0.00000 -0.69295 v5,v5c,v5x -0.69295 0.00000 -0.69295 :VZERX:v0,v0c,v0x 0.07553 0.75351 -0.67797 v5,v5c,v5x 0.07553 0.75351 -0.67797 ------- FeSe.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5675 E(BOTTOM)= -3.605 E(TOP)= -3.530 LOCAL ORBITAL :E2_0001: E( 2)= 0.2350 E(BOTTOM)= -0.010 E(TOP)= 0.480 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Se :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= 0.3000 APW+lo :E2_0002: E( 2)= -3.1250 E(BOTTOM)= -3.160 E(TOP)= -3.090 LOCAL ORBITAL :E0_0002: E( 0)= -1.0100 E(BOTTOM)= -1.550 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 551LOs: 54 RKM= 7.99 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5714081 -3.5714081 -3.5629383 -3.5629383 -3.5597033 :EIG00006: -3.5578235 -3.1217809 -3.1217214 -3.1212666 -3.1212456 :EIG00011: -3.1208656 -3.1208656 -3.1208178 -3.1208178 -3.1201587 :EIG00016: -3.1201154 -0.6606359 -0.5692200 -0.0391782 0.0780814 :EIG00021: 0.0946698 0.0946698 0.1504408 0.1592827 0.1592827 :EIG00026: 0.2834712 0.2864140 0.3284732 0.3441111 0.3441111 :EIG00031: 0.3775397 0.4276201 0.5277256 0.5277256 0.5881802 :EIG00036: 0.7358900 0.7979264 0.8921146 0.8921146 0.9149354 :EIG00041: 1.2867707 1.3448884 1.3578299 1.3700428 1.3755240 :EIG00046: 1.3789460 1.3789460 1.4300716 1.4678385 1.4678385 :EIG00051: 1.5871497 1.5871497 1.6774059 1.7094123 1.8902825 :EIG00056: 1.9661744 ******************************************************** :KPT : NUMBER OF K-POINTS: 819 ------- FeSe.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00022: 22 0.081987 0.146869 2.00000000 :BAN00023: 23 0.100388 0.157750 2.00000000 :BAN00024: 24 0.121156 0.179241 2.00000000 :BAN00025: 25 0.156429 0.239873 2.00000000 :BAN00026: 26 0.201187 0.287260 2.00000000 :BAN00027: 27 0.222303 0.299869 2.00000000 :BAN00028: 28 0.224381 0.328473 2.00000000 :BAN00029: 29 0.267986 0.358068 1.92540024 :BAN00030: 30 0.267986 0.358068 1.86118373 :BAN00031: 31 0.305430 0.453821 0.11771457 :BAN00032: 32 0.305695 0.455055 0.09570146 :BAN00033: 33 0.392181 0.527726 0.00000000 :BAN00034: 34 0.392181 0.527726 0.00000000 :BAN00035: 35 0.588180 0.851656 0.00000000 :BAN00036: 36 0.694995 0.862314 0.00000000 :BAN00037: 37 0.771335 0.970655 0.00000000 Energy to separate low and high energystates: -0.08918 :NLDA : NUMBER OF ELECTRONS = 60.000 :FLDA : F E R M I - ENERGY = 0.82875 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 60.000 :FER : F E R M I - ENERGY = 0.42265 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.043599 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3853 6.4400 6.1740 0.0345 2.1288 4.3112 0.0000 1.3613 1.2225 1.2403 2.3499 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0625 -0.6212 6.0476 -3.5346 0.0564 -0.6157 0.0065 -0.7518 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3228 0.0525 0.3924 0.1028 6.1176 0.2524 0.0281 0.1455 :VZZ001: EFG INSIDE SPHERE 1 = 0.442523 UP TO R = 2.38000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.647687 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.4031 2.188110.0434 0.0107 0.7447 1.4434 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: 1.2990 -0.5904 0.0147 -0.6848 9.9819 -3.1210 0.0002 -2.7258 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.1041 0.0793 2.1734 0.0999 0.0615 0.2125 0.0104 0.2510 :VZZ002: EFG INSIDE SPHERE 2 = -4.186302 UP TO R = 2.11000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 60.000000 :SUM : SUM OF EIGENVALUES = -103.137245949 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.0037255793 = 26.1570493601 sum_i Sigma_oo(i)*n(i)/2= 81.8102990236 *n/2= 81.8654186014 :EORB -0.714655755416 ------- FeSe.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.460717822 Ry :2S 001: 2S -59.385757695 Ry :2PP001: 2P* -51.087822667 Ry :2P 001: 2P -50.170413428 Ry :3S 001: 3S -6.057726754 Ry 2.ATOM Se 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 1417.916 0.000 0.000 -1417.916 :1S 002: 1S -918.025030835 Ry :2S 002: 2S -117.290836468 Ry :2PP002: 2P* -105.138399738 Ry :2P 002: 2P -102.069022643 Ry :3S 002: 3S -14.904235328 Ry :3PP002: 3P* -10.748939638 Ry :3P 002: 3P -10.317392512 Ry ------- FeSe.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.826431 0.000000 14883.055111 14888.881542 :RTO002: 2 54.269124 0.000000 39112.289237 39166.558361 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 6.6173853 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0426659 :NTO002: TOTAL CHARGE IN SPHERE 2 = 31.6472899 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 120.00000 119.99730 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 6.6182569 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0445234 :OTO002: TOTAL CHARGE IN SPHERE 2 = 31.6463481 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 120.00000 120.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0015201 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0008494 :DIS : CHARGE DISTANCE ( 0.0015201 for atom 1 spin 1) 0.0011847 :BIG check (qbig,qrms,qtot) 0.507D-03 0.871D-03 0.118D-02 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 8.77601 DISTAN 0.0001306 :CHARG: CLM CHARGE TOTAL 3.20592 DISTAN 0.0003340 :REDuction and DMIX in Broyd: 1.0976 0.2000 :INFO : Dynamic rescale 0.451D+01 :INFO : Number of Memory Steps 8 Skipping 243 :INFO : Reduction 1.0112 Expected 0.0085 Next 0.0087 All 1.0099 :INFO : Bounds 0.526D-01 0.200D+00 0.115D+02 0.526D-01 :DIRM : MEMORY 8/8 RESCALE 4.514 RED 1.011 PRED 0.009 NEXT 0.009 :INFO : DMIXM and Projections 0.526D-01 0.871D-02 :DIRP : |BROYD|= 0.107D-04 |PRATT|= 0.178D-03 ANGLE= 82.1 DEGREES :DIRB : |BROYD|= 0.161D-04 |PRATT|= 0.106D-02 ANGLE= 81.3 DEGREES MSEC1 MIXING SCHEME WITH 0.053 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 6.6182550 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0445233 :CTO002: TOTAL CHARGE IN SPHERE 2 = 31.6463492 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 120.00000 120.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14812.666996 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 370.379 0.000 0.000 370.379 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 370.379 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 370.379000000 partial forces ------- FeSe.scf0 -------- --------- :ITE768:768. ITERATION --------- :NATO : 2 INDEPENDEND AND 4 TOTAL ATOMS IN UNITCELL SUBSTANCE: FeSe LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.12881 7.12881 10.43450 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 530.28024 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 80 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.31314E+00 :EFG001: EFG = 0.50840 *10**21 V / m**2 V20 TOT/SRF= 0.44029 -0.05133 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.25420 0.00000 0.00000 -0.25420 0.00000 0.00000 0.00000 -0.25420 0.00000 0.00000 -0.25420 0.00000 0.00000 0.00000 0.50840 0.00000 0.00000 0.50840 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 Se VCOUL-ZERO = 0.13078E+00 :EFG002: EFG = -4.11642 *10**21 V / m**2 V20 TOT/SRF= -3.56493 0.01026 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 2.05821 0.00000 0.00000 2.05821 0.00000 0.00000 0.00000 2.05821 0.00000 0.00000 2.05821 0.00000 0.00000 0.00000 -4.11642 0.00000 0.00000 -4.11642 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 1788.288 0.000 0.000 1788.288 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.5512300E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.5512300E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4442131E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4442131E-03 :DEN : DENSITY INTEGRALS = -6223.962628 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.65968 0.65259 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.42750 -0.65968 -0.76782 v5,v5c,v5x 0.17330 0.65259 -0.47929 :VZERY:v0,v0c,v0x -0.69295 0.00000 -0.69295 v5,v5c,v5x -0.69295 0.00000 -0.69295 :VZERX:v0,v0c,v0x 0.07553 0.75351 -0.67797 v5,v5c,v5x 0.07553 0.75351 -0.67797 ------- FeSe.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5675 E(BOTTOM)= -3.605 E(TOP)= -3.530 LOCAL ORBITAL :E2_0001: E( 2)= 0.2350 E(BOTTOM)= -0.010 E(TOP)= 0.480 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Se :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= 0.3000 APW+lo :E2_0002: E( 2)= -3.1250 E(BOTTOM)= -3.160 E(TOP)= -3.090 LOCAL ORBITAL :E0_0002: E( 0)= -1.0100 E(BOTTOM)= -1.550 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 551LOs: 54 RKM= 7.99 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5714081 -3.5714081 -3.5629382 -3.5629382 -3.5597029 :EIG00006: -3.5578231 -3.1217804 -3.1217209 -3.1212661 -3.1212451 :EIG00011: -3.1208651 -3.1208651 -3.1208173 -3.1208173 -3.1201583 :EIG00016: -3.1201150 -0.6606356 -0.5692197 -0.0391780 0.0780815 :EIG00021: 0.0946700 0.0946700 0.1504409 0.1592829 0.1592829 :EIG00026: 0.2834714 0.2864142 0.3284733 0.3441113 0.3441113 :EIG00031: 0.3775397 0.4276202 0.5277258 0.5277258 0.5881803 :EIG00036: 0.7358901 0.7979265 0.8921147 0.8921147 0.9149355 :EIG00041: 1.2867708 1.3448884 1.3578300 1.3700428 1.3755240 :EIG00046: 1.3789460 1.3789460 1.4300718 1.4678385 1.4678385 :EIG00051: 1.5871498 1.5871498 1.6774058 1.7094124 1.8902826 :EIG00056: 1.9661745 ******************************************************** :KPT : NUMBER OF K-POINTS: 819 ------- FeSe.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00022: 22 0.081987 0.146870 2.00000000 :BAN00023: 23 0.100388 0.157750 2.00000000 :BAN00024: 24 0.121156 0.179241 2.00000000 :BAN00025: 25 0.156429 0.239873 2.00000000 :BAN00026: 26 0.201187 0.287260 2.00000000 :BAN00027: 27 0.222303 0.299869 2.00000000 :BAN00028: 28 0.224381 0.328473 2.00000000 :BAN00029: 29 0.267986 0.358068 1.92540011 :BAN00030: 30 0.267986 0.358068 1.86118368 :BAN00031: 31 0.305430 0.453821 0.11771464 :BAN00032: 32 0.305695 0.455056 0.09570157 :BAN00033: 33 0.392181 0.527726 0.00000000 :BAN00034: 34 0.392181 0.527726 0.00000000 :BAN00035: 35 0.588180 0.851656 0.00000000 :BAN00036: 36 0.694995 0.862314 0.00000000 :BAN00037: 37 0.771335 0.970655 0.00000000 Energy to separate low and high energystates: -0.08918 :NLDA : NUMBER OF ELECTRONS = 60.000 :FLDA : F E R M I - ENERGY = 0.82875 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 60.000 :FER : F E R M I - ENERGY = 0.42265 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.043599 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3853 6.4400 6.1740 0.0345 2.1288 4.3112 0.0000 1.3613 1.2225 1.2403 2.3499 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0625 -0.6212 6.0476 -3.5346 0.0564 -0.6157 0.0065 -0.7518 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3228 0.0525 0.3924 0.1028 6.1176 0.2524 0.0281 0.1455 :VZZ001: EFG INSIDE SPHERE 1 = 0.442604 UP TO R = 2.38000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.647687 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.4031 2.188110.0434 0.0107 0.7447 1.4434 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: 1.2990 -0.5904 0.0147 -0.6848 9.9819 -3.1210 0.0002 -2.7258 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.1041 0.0793 2.1734 0.0999 0.0615 0.2125 0.0104 0.2510 :VZZ002: EFG INSIDE SPHERE 2 = -4.186283 UP TO R = 2.11000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 60.000000 :SUM : SUM OF EIGENVALUES = -103.137229322 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.0037255793 = 26.1570493601 sum_i Sigma_oo(i)*n(i)/2= 81.8102990236 *n/2= 81.8654186014 :EORB -0.714655755416 ------- FeSe.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.460717448 Ry :2S 001: 2S -59.385757350 Ry :2PP001: 2P* -51.087822314 Ry :2P 001: 2P -50.170413075 Ry :3S 001: 3S -6.057726575 Ry 2.ATOM Se 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 1417.912 0.000 0.000 -1417.912 :1S 002: 1S -918.025031114 Ry :2S 002: 2S -117.290836460 Ry :2PP002: 2P* -105.138399781 Ry :2P 002: 2P -102.069022679 Ry :3S 002: 3S -14.904234847 Ry :3PP002: 3P* -10.748939161 Ry :3P 002: 3P -10.317392029 Ry ------- FeSe.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.826432 0.000000 14883.055099 14888.881531 :RTO002: 2 54.269113 0.000000 39112.289248 39166.558361 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 6.6173868 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0426658 :NTO002: TOTAL CHARGE IN SPHERE 2 = 31.6472893 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 120.00000 119.99730 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 6.6182550 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0445233 :OTO002: TOTAL CHARGE IN SPHERE 2 = 31.6463492 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 120.00000 120.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0015203 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0008481 :DIS : CHARGE DISTANCE ( 0.0015203 for atom 1 spin 1) 0.0011842 :BIG check (qbig,qrms,qtot) 0.507D-03 0.870D-03 0.118D-02 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 8.77601 DISTAN 0.0001305 :CHARG: CLM CHARGE TOTAL 3.20592 DISTAN 0.0003340 :REDuction and DMIX in Broyd: 1.0976 0.2000 :INFO : Dynamic rescale 0.453D+01 :INFO : Number of Memory Steps 8 Skipping 244 :INFO : Reduction 0.9995 Expected 0.0087 Next 0.0075 All 0.9998 :INFO : Bounds 0.526D-01 0.200D+00 0.132D+02 0.526D-01 :DIRM : MEMORY 8/8 RESCALE 4.535 RED 0.999 PRED 0.009 NEXT 0.008 :INFO : DMIXM and Projections 0.526D-01 0.755D-02 :DIRP : |BROYD|= 0.696D-04 |PRATT|= 0.179D-03 ANGLE= 49.5 DEGREES :DIRB : |BROYD|= 0.340D-03 |PRATT|= 0.106D-02 ANGLE= 46.4 DEGREES MSEC1 MIXING SCHEME WITH 0.053 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 6.6182695 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0445141 :CTO002: TOTAL CHARGE IN SPHERE 2 = 31.6463512 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 120.00000 120.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14812.666996 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 370.376 0.000 0.000 370.376 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 0.000 370.376 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 370.376000000 partial forces ------- FeSe.scf0 -------- --------- :ITE769:769. ITERATION --------- :NATO : 2 INDEPENDEND AND 4 TOTAL ATOMS IN UNITCELL SUBSTANCE: FeSe LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.12881 7.12881 10.43450 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 530.28024 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 80 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.31313E+00 :EFG001: EFG = 0.50564 *10**21 V / m**2 V20 TOT/SRF= 0.43790 -0.05134 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.25282 0.00000 0.00000 -0.25282 0.00000 0.00000 0.00000 -0.25282 0.00000 0.00000 -0.25282 0.00000 0.00000 0.00000 0.50564 0.00000 0.00000 0.50564 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 Se VCOUL-ZERO = 0.13078E+00 :EFG002: EFG = -4.11664 *10**21 V / m**2 V20 TOT/SRF= -3.56511 0.01026 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 2.05832 0.00000 0.00000 2.05832 0.00000 0.00000 0.00000 2.05832 0.00000 0.00000 2.05832 0.00000 0.00000 0.00000 -4.11664 0.00000 0.00000 -4.11664 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 1788.525 0.000 0.000 1788.525 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.5512182E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.5512182E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4441899E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4441899E-03 :DEN : DENSITY INTEGRALS = -6223.962203 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.65969 0.65260 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.42751 -0.65969 -0.76782 v5,v5c,v5x 0.17331 0.65260 -0.47929 :VZERY:v0,v0c,v0x -0.69295 0.00000 -0.69295 v5,v5c,v5x -0.69295 0.00000 -0.69295 :VZERX:v0,v0c,v0x 0.07553 0.75351 -0.67797 v5,v5c,v5x 0.07553 0.75351 -0.67797 ------- FeSe.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5675 E(BOTTOM)= -3.605 E(TOP)= -3.530 LOCAL ORBITAL :E2_0001: E( 2)= 0.2350 E(BOTTOM)= -0.010 E(TOP)= 0.480 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Se :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= 0.3000 APW+lo :E2_0002: E( 2)= -3.1250 E(BOTTOM)= -3.160 E(TOP)= -3.090 LOCAL ORBITAL :E0_0002: E( 0)= -1.0100 E(BOTTOM)= -1.550 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 551LOs: 54 RKM= 7.99 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5714246 -3.5714246 -3.5629549 -3.5629549 -3.5597074 :EIG00006: -3.5578276 -3.1217774 -3.1217180 -3.1212631 -3.1212421 :EIG00011: -3.1208621 -3.1208621 -3.1208143 -3.1208143 -3.1201552 :EIG00016: -3.1201119 -0.6606360 -0.5692198 -0.0391794 0.0780726 :EIG00021: 0.0946652 0.0946652 0.1504264 0.1592805 0.1592805 :EIG00026: 0.2834659 0.2864101 0.3284561 0.3441045 0.3441045 :EIG00031: 0.3775229 0.4276200 0.5277229 0.5277229 0.5881792 :EIG00036: 0.7358833 0.7979253 0.8921124 0.8921124 0.9149359 :EIG00041: 1.2867712 1.3448887 1.3578304 1.3700421 1.3755234 :EIG00046: 1.3789426 1.3789426 1.4300715 1.4678392 1.4678392 :EIG00051: 1.5871504 1.5871504 1.6774051 1.7094110 1.8902818 :EIG00056: 1.9661708 ******************************************************** :KPT : NUMBER OF K-POINTS: 819 ------- FeSe.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00022: 22 0.081983 0.146866 2.00000000 :BAN00023: 23 0.100382 0.157736 2.00000000 :BAN00024: 24 0.121151 0.179237 2.00000000 :BAN00025: 25 0.156415 0.239861 2.00000000 :BAN00026: 26 0.201179 0.287254 2.00000000 :BAN00027: 27 0.222293 0.299866 2.00000000 :BAN00028: 28 0.224374 0.328456 2.00000000 :BAN00029: 29 0.267978 0.358061 1.92538665 :BAN00030: 30 0.267978 0.358061 1.86118822 :BAN00031: 31 0.305422 0.453816 0.11770948 :BAN00032: 32 0.305686 0.455051 0.09570042 :BAN00033: 33 0.392171 0.527723 0.00000000 :BAN00034: 34 0.392171 0.527723 0.00000000 :BAN00035: 35 0.588179 0.851654 0.00000000 :BAN00036: 36 0.694993 0.862312 0.00000000 :BAN00037: 37 0.771332 0.970652 0.00000000 Energy to separate low and high energystates: -0.08918 :NLDA : NUMBER OF ELECTRONS = 60.000 :FLDA : F E R M I - ENERGY = 0.82874 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 60.000 :FER : F E R M I - ENERGY = 0.42264 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.043659 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3853 6.4400 6.1741 0.0345 2.1288 4.3112 0.0000 1.3613 1.2226 1.2403 2.3499 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0625 -0.6212 6.0476 -3.5346 0.0564 -0.6157 0.0065 -0.7518 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3228 0.0525 0.3924 0.1028 6.1177 0.2524 0.0281 0.1455 :VZZ001: EFG INSIDE SPHERE 1 = 0.445996 UP TO R = 2.38000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.647656 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.4031 2.188110.0434 0.0107 0.7447 1.4434 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: 1.2990 -0.5904 0.0147 -0.6847 9.9819 -3.1210 0.0002 -2.7258 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.1041 0.0793 2.1734 0.0999 0.0615 0.2125 0.0104 0.2510 :VZZ002: EFG INSIDE SPHERE 2 = -4.185815 UP TO R = 2.11000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 60.000000 :SUM : SUM OF EIGENVALUES = -103.137472093 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.0037255793 = 26.1570493601 sum_i Sigma_oo(i)*n(i)/2= 81.8102990236 *n/2= 81.8654186014 :EORB -0.714655755416 ------- FeSe.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.460730845 Ry :2S 001: 2S -59.385771677 Ry :2PP001: 2P* -51.087836544 Ry :2P 001: 2P -50.170427313 Ry :3S 001: 3S -6.057739456 Ry 2.ATOM Se 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 1418.049 0.000 0.000 -1418.049 :1S 002: 1S -918.025026521 Ry :2S 002: 2S -117.290832164 Ry :2PP002: 2P* -105.138395420 Ry :2P 002: 2P -102.069018327 Ry :3S 002: 3S -14.904231705 Ry :3PP002: 3P* -10.748936031 Ry :3P 002: 3P -10.317388925 Ry ------- FeSe.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.826472 0.000000 14883.055133 14888.881604 :RTO002: 2 54.269117 0.000000 39112.289175 39166.558292 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 6.6173279 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0427257 :NTO002: TOTAL CHARGE IN SPHERE 2 = 31.6472588 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 120.00000 119.99730 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 6.6182695 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0445141 :OTO002: TOTAL CHARGE IN SPHERE 2 = 31.6463512 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 120.00000 120.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0014618 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0008195 :DIS : CHARGE DISTANCE ( 0.0014618 for atom 1 spin 1) 0.0011406 :BIG check (qbig,qrms,qtot) 0.487D-03 0.838D-03 0.114D-02 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 8.77602 DISTAN 0.0001258 :CHARG: CLM CHARGE TOTAL 3.20592 DISTAN 0.0003208 :REDuction and DMIX in Broyd: 1.0977 0.2000 :INFO : Dynamic rescale 0.456D+01 :INFO : Number of Memory Steps 8 Skipping 245 :INFO : Reduction 0.9624 Expected 0.0075 Next 0.0077 All 0.9606 :INFO : Bounds 0.547D-01 0.200D+00 0.130D+02 0.547D-01 :DIRM : MEMORY 8/8 RESCALE 4.564 RED 0.962 PRED 0.008 NEXT 0.008 :INFO : DMIXM and Projections 0.547D-01 0.772D-02 :DIRP : |BROYD|= 0.113D-04 |PRATT|= 0.181D-03 ANGLE= 65.9 DEGREES :DIRB : |BROYD|= 0.413D-04 |PRATT|= 0.106D-02 ANGLE= 46.9 DEGREES MSEC1 MIXING SCHEME WITH 0.055 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 6.6182734 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0445123 :CTO002: TOTAL CHARGE IN SPHERE 2 = 31.6463510 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 120.00000 120.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14812.667009 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 370.476 0.000 0.000 370.476 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 370.476 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 370.476000000 partial forces ------- FeSe.scf0 -------- --------- :ITE770:770. ITERATION --------- :NATO : 2 INDEPENDEND AND 4 TOTAL ATOMS IN UNITCELL SUBSTANCE: FeSe LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.12881 7.12881 10.43450 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 530.28024 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 80 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.31313E+00 :EFG001: EFG = 0.50520 *10**21 V / m**2 V20 TOT/SRF= 0.43752 -0.05134 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.25260 0.00000 0.00000 -0.25260 0.00000 0.00000 0.00000 -0.25260 0.00000 0.00000 -0.25260 0.00000 0.00000 0.00000 0.50520 0.00000 0.00000 0.50520 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 Se VCOUL-ZERO = 0.13078E+00 :EFG002: EFG = -4.11682 *10**21 V / m**2 V20 TOT/SRF= -3.56527 0.01026 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 2.05841 0.00000 0.00000 2.05841 0.00000 0.00000 0.00000 2.05841 0.00000 0.00000 2.05841 0.00000 0.00000 0.00000 -4.11682 0.00000 0.00000 -4.11682 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 1788.566 0.000 0.000 1788.566 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.5512138E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.5512138E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4441871E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4441871E-03 :DEN : DENSITY INTEGRALS = -6223.962098 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.65969 0.65260 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.42751 -0.65969 -0.76782 v5,v5c,v5x 0.17331 0.65260 -0.47929 :VZERY:v0,v0c,v0x -0.69295 0.00000 -0.69295 v5,v5c,v5x -0.69295 0.00000 -0.69295 :VZERX:v0,v0c,v0x 0.07553 0.75351 -0.67797 v5,v5c,v5x 0.07553 0.75351 -0.67797 ------- FeSe.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5675 E(BOTTOM)= -3.605 E(TOP)= -3.530 LOCAL ORBITAL :E2_0001: E( 2)= 0.2350 E(BOTTOM)= -0.010 E(TOP)= 0.480 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Se :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= 0.3000 APW+lo :E2_0002: E( 2)= -3.1250 E(BOTTOM)= -3.160 E(TOP)= -3.090 LOCAL ORBITAL :E0_0002: E( 0)= -1.0100 E(BOTTOM)= -1.550 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 551LOs: 54 RKM= 7.99 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5714273 -3.5714273 -3.5629576 -3.5629576 -3.5597086 :EIG00006: -3.5578288 -3.1217774 -3.1217180 -3.1212632 -3.1212421 :EIG00011: -3.1208621 -3.1208621 -3.1208142 -3.1208142 -3.1201551 :EIG00016: -3.1201118 -0.6606362 -0.5692199 -0.0391798 0.0780711 :EIG00021: 0.0946642 0.0946642 0.1504241 0.1592799 0.1592799 :EIG00026: 0.2834647 0.2864092 0.3284534 0.3441032 0.3441032 :EIG00031: 0.3775202 0.4276199 0.5277223 0.5277223 0.5881789 :EIG00036: 0.7358822 0.7979249 0.8921120 0.8921120 0.9149358 :EIG00041: 1.2867712 1.3448888 1.3578304 1.3700419 1.3755233 :EIG00046: 1.3789419 1.3789419 1.4300714 1.4678393 1.4678393 :EIG00051: 1.5871505 1.5871505 1.6774051 1.7094107 1.8902817 :EIG00056: 1.9661701 ******************************************************** :KPT : NUMBER OF K-POINTS: 819 ------- FeSe.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00022: 22 0.081982 0.146865 2.00000000 :BAN00023: 23 0.100381 0.157733 2.00000000 :BAN00024: 24 0.121149 0.179237 2.00000000 :BAN00025: 25 0.156412 0.239859 2.00000000 :BAN00026: 26 0.201178 0.287253 2.00000000 :BAN00027: 27 0.222291 0.299866 2.00000000 :BAN00028: 28 0.224373 0.328453 2.00000000 :BAN00029: 29 0.267976 0.358060 1.92538790 :BAN00030: 30 0.267976 0.358060 1.86119476 :BAN00031: 31 0.305420 0.453815 0.11771274 :BAN00032: 32 0.305685 0.455050 0.09570305 :BAN00033: 33 0.392169 0.527722 0.00000000 :BAN00034: 34 0.392169 0.527722 0.00000000 :BAN00035: 35 0.588179 0.851654 0.00000000 :BAN00036: 36 0.694992 0.862312 0.00000000 :BAN00037: 37 0.771332 0.970652 0.00000000 Energy to separate low and high energystates: -0.08918 :NLDA : NUMBER OF ELECTRONS = 60.000 :FLDA : F E R M I - ENERGY = 0.82873 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 60.000 :FER : F E R M I - ENERGY = 0.42264 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.043669 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3853 6.4400 6.1741 0.0345 2.1288 4.3112 0.0000 1.3613 1.2226 1.2403 2.3499 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0625 -0.6212 6.0476 -3.5346 0.0564 -0.6157 0.0065 -0.7518 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3228 0.0525 0.3924 0.1028 6.1177 0.2524 0.0281 0.1455 :VZZ001: EFG INSIDE SPHERE 1 = 0.446391 UP TO R = 2.38000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.647651 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.4031 2.188110.0434 0.0107 0.7447 1.4434 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: 1.2990 -0.5904 0.0147 -0.6847 9.9819 -3.1210 0.0002 -2.7258 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.1041 0.0793 2.1734 0.0999 0.0615 0.2125 0.0104 0.2510 :VZZ002: EFG INSIDE SPHERE 2 = -4.185737 UP TO R = 2.11000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 60.000000 :SUM : SUM OF EIGENVALUES = -103.137527589 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.0037255793 = 26.1570493601 sum_i Sigma_oo(i)*n(i)/2= 81.8102990236 *n/2= 81.8654186014 :EORB -0.714655755416 ------- FeSe.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.460732937 Ry :2S 001: 2S -59.385774041 Ry :2PP001: 2P* -51.087838878 Ry :2P 001: 2P -50.170429651 Ry :3S 001: 3S -6.057741709 Ry 2.ATOM Se 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 1418.072 0.000 0.000 -1418.072 :1S 002: 1S -918.025026254 Ry :2S 002: 2S -117.290832032 Ry :2PP002: 2P* -105.138395267 Ry :2P 002: 2P -102.069018177 Ry :3S 002: 3S -14.904231701 Ry :3PP002: 3P* -10.748936025 Ry :3P 002: 3P -10.317388920 Ry ------- FeSe.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.826478 0.000000 14883.055144 14888.881622 :RTO002: 2 54.269124 0.000000 39112.289169 39166.558292 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 6.6173170 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0427362 :NTO002: TOTAL CHARGE IN SPHERE 2 = 31.6472538 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 120.00000 119.99730 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 6.6182734 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0445123 :OTO002: TOTAL CHARGE IN SPHERE 2 = 31.6463510 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 120.00000 120.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0014517 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0008149 :DIS : CHARGE DISTANCE ( 0.0014517 for atom 1 spin 1) 0.0011333 :BIG check (qbig,qrms,qtot) 0.484D-03 0.832D-03 0.113D-02 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 8.77602 DISTAN 0.0001252 :CHARG: CLM CHARGE TOTAL 3.20592 DISTAN 0.0003188 :REDuction and DMIX in Broyd: 1.0977 0.2000 :INFO : Dynamic rescale 0.460D+01 :INFO : Number of Memory Steps 8 Skipping 246 :INFO : Reduction 0.9943 Expected 0.0077 Next 0.0076 All 0.9938 :INFO : Bounds 0.551D-01 0.200D+00 0.132D+02 0.551D-01 :DIRM : MEMORY 8/8 RESCALE 4.598 RED 0.994 PRED 0.008 NEXT 0.008 :INFO : DMIXM and Projections 0.551D-01 0.758D-02 :DIRP : |BROYD|= 0.176D-04 |PRATT|= 0.183D-03 ANGLE= 45.2 DEGREES :DIRB : |BROYD|= 0.813D-04 |PRATT|= 0.106D-02 ANGLE= 48.0 DEGREES MSEC1 MIXING SCHEME WITH 0.055 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 6.6182779 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0445082 :CTO002: TOTAL CHARGE IN SPHERE 2 = 31.6463528 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 120.00000 120.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14812.667011 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 370.494 0.000 0.000 370.494 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 370.494 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 370.494000000 partial forces ------- FeSe.scf0 -------- --------- :ITE771:771. ITERATION --------- :NATO : 2 INDEPENDEND AND 4 TOTAL ATOMS IN UNITCELL SUBSTANCE: FeSe LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.12881 7.12881 10.43450 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 530.28024 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 80 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.31313E+00 :EFG001: EFG = 0.50457 *10**21 V / m**2 V20 TOT/SRF= 0.43697 -0.05134 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.25228 0.00000 0.00000 -0.25228 0.00000 0.00000 0.00000 -0.25228 0.00000 0.00000 -0.25228 0.00000 0.00000 0.00000 0.50457 0.00000 0.00000 0.50457 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 Se VCOUL-ZERO = 0.13078E+00 :EFG002: EFG = -4.11701 *10**21 V / m**2 V20 TOT/SRF= -3.56543 0.01026 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 2.05850 0.00000 0.00000 2.05850 0.00000 0.00000 0.00000 2.05850 0.00000 0.00000 2.05850 0.00000 0.00000 0.00000 -4.11701 0.00000 0.00000 -4.11701 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 1788.594 0.000 0.000 1788.594 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.5512036E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.5512036E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4441828E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4441828E-03 :DEN : DENSITY INTEGRALS = -6223.962006 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.65970 0.65260 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.42752 -0.65970 -0.76782 v5,v5c,v5x 0.17331 0.65260 -0.47929 :VZERY:v0,v0c,v0x -0.69295 0.00000 -0.69295 v5,v5c,v5x -0.69295 0.00000 -0.69295 :VZERX:v0,v0c,v0x 0.07553 0.75351 -0.67797 v5,v5c,v5x 0.07553 0.75351 -0.67797 ------- FeSe.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5675 E(BOTTOM)= -3.605 E(TOP)= -3.530 LOCAL ORBITAL :E2_0001: E( 2)= 0.2350 E(BOTTOM)= -0.010 E(TOP)= 0.480 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Se :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= 0.3000 APW+lo :E2_0002: E( 2)= -3.1250 E(BOTTOM)= -3.160 E(TOP)= -3.090 LOCAL ORBITAL :E0_0002: E( 0)= -1.0100 E(BOTTOM)= -1.550 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 551LOs: 54 RKM= 7.99 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5714317 -3.5714317 -3.5629619 -3.5629619 -3.5597103 :EIG00006: -3.5578304 -3.1217764 -3.1217169 -3.1212621 -3.1212411 :EIG00011: -3.1208610 -3.1208610 -3.1208132 -3.1208132 -3.1201541 :EIG00016: -3.1201108 -0.6606360 -0.5692196 -0.0391803 0.0780687 :EIG00021: 0.0946630 0.0946630 0.1504201 0.1592794 0.1592794 :EIG00026: 0.2834629 0.2864078 0.3284490 0.3441012 0.3441012 :EIG00031: 0.3775158 0.4276199 0.5277217 0.5277217 0.5881787 :EIG00036: 0.7358806 0.7979246 0.8921112 0.8921112 0.9149360 :EIG00041: 1.2867713 1.3448889 1.3578307 1.3700419 1.3755231 :EIG00046: 1.3789409 1.3789409 1.4300715 1.4678397 1.4678397 :EIG00051: 1.5871507 1.5871507 1.6774049 1.7094103 1.8902815 :EIG00056: 1.9661691 ******************************************************** :KPT : NUMBER OF K-POINTS: 819 ------- FeSe.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00022: 22 0.081981 0.146864 2.00000000 :BAN00023: 23 0.100379 0.157729 2.00000000 :BAN00024: 24 0.121148 0.179236 2.00000000 :BAN00025: 25 0.156408 0.239855 2.00000000 :BAN00026: 26 0.201175 0.287251 2.00000000 :BAN00027: 27 0.222288 0.299865 2.00000000 :BAN00028: 28 0.224371 0.328449 2.00000000 :BAN00029: 29 0.267974 0.358058 1.92538917 :BAN00030: 30 0.267974 0.358058 1.86120452 :BAN00031: 31 0.305417 0.453813 0.11771726 :BAN00032: 32 0.305682 0.455048 0.09570688 :BAN00033: 33 0.392166 0.527722 0.00000000 :BAN00034: 34 0.392166 0.527722 0.00000000 :BAN00035: 35 0.588179 0.851653 0.00000000 :BAN00036: 36 0.694992 0.862312 0.00000000 :BAN00037: 37 0.771332 0.970651 0.00000000 Energy to separate low and high energystates: -0.08918 :NLDA : NUMBER OF ELECTRONS = 60.000 :FLDA : F E R M I - ENERGY = 0.82873 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 60.000 :FER : F E R M I - ENERGY = 0.42263 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.043687 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3853 6.4400 6.1741 0.0345 2.1288 4.3112 0.0000 1.3613 1.2226 1.2403 2.3499 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0625 -0.6212 6.0476 -3.5346 0.0564 -0.6157 0.0065 -0.7518 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3228 0.0525 0.3924 0.1028 6.1177 0.2524 0.0281 0.1455 :VZZ001: EFG INSIDE SPHERE 1 = 0.447130 UP TO R = 2.38000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.647641 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.4031 2.188110.0434 0.0107 0.7447 1.4434 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: 1.2990 -0.5904 0.0147 -0.6847 9.9819 -3.1210 0.0002 -2.7258 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.1041 0.0793 2.1734 0.0999 0.0615 0.2125 0.0104 0.2510 :VZZ002: EFG INSIDE SPHERE 2 = -4.185598 UP TO R = 2.11000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 60.000000 :SUM : SUM OF EIGENVALUES = -103.137588671 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.0037255793 = 26.1570493601 sum_i Sigma_oo(i)*n(i)/2= 81.8102990236 *n/2= 81.8654186014 :EORB -0.714655755416 ------- FeSe.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.460734662 Ry :2S 001: 2S -59.385776782 Ry :2PP001: 2P* -51.087841488 Ry :2P 001: 2P -50.170432272 Ry :3S 001: 3S -6.057745195 Ry 2.ATOM Se 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 1418.087 0.000 0.000 -1418.087 :1S 002: 1S -918.025025689 Ry :2S 002: 2S -117.290831400 Ry :2PP002: 2P* -105.138394656 Ry :2P 002: 2P -102.069017563 Ry :3S 002: 3S -14.904230672 Ry :3PP002: 3P* -10.748934997 Ry :3P 002: 3P -10.317387885 Ry ------- FeSe.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.826494 0.000000 14883.055143 14888.881637 :RTO002: 2 54.269114 0.000000 39112.289171 39166.558285 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 6.6173014 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0427541 :NTO002: TOTAL CHARGE IN SPHERE 2 = 31.6472436 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 120.00000 119.99730 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 6.6182779 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0445082 :OTO002: TOTAL CHARGE IN SPHERE 2 = 31.6463528 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 120.00000 120.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0014347 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0008041 :DIS : CHARGE DISTANCE ( 0.0014347 for atom 1 spin 1) 0.0011194 :BIG check (qbig,qrms,qtot) 0.478D-03 0.822D-03 0.112D-02 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 8.77601 DISTAN 0.0001237 :CHARG: CLM CHARGE TOTAL 3.20592 DISTAN 0.0003153 :REDuction and DMIX in Broyd: 1.0978 0.2000 :INFO : Dynamic rescale 0.514D+01 :INFO : Number of Memory Steps 8 Skipping 247 :INFO : Reduction 0.9889 Expected 0.0076 Next 0.0740 All 0.9891 :INFO : Bounds 0.557D-01 0.200D+00 0.135D+01 0.557D-01 :DIRM : MEMORY 8/8 RESCALE 5.144 RED 0.989 PRED 0.008 NEXT 0.074 :INFO : DMIXM and Projections 0.557D-01 0.740D-01 :DIRP : |BROYD|= 0.185D-02 |PRATT|= 0.204D-03 ANGLE= 43.7 DEGREES :DIRB : |BROYD|= 0.812D-02 |PRATT|= 0.106D-02 ANGLE= 47.3 DEGREES MSEC1 MIXING SCHEME WITH 0.056 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 6.6186454 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0442096 :CTO002: TOTAL CHARGE IN SPHERE 2 = 31.6464677 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 120.00000 120.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14812.667014 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 370.507 0.000 0.000 370.507 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 370.507 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 370.507000000 partial forces ------- FeSe.scf0 -------- --------- :ITE772:772. ITERATION --------- :NATO : 2 INDEPENDEND AND 4 TOTAL ATOMS IN UNITCELL SUBSTANCE: FeSe LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.12881 7.12881 10.43450 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 530.28024 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 80 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.31302E+00 :EFG001: EFG = 0.44195 *10**21 V / m**2 V20 TOT/SRF= 0.38274 -0.05165 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.22098 0.00000 0.00000 -0.22098 0.00000 0.00000 0.00000 -0.22098 0.00000 0.00000 -0.22098 0.00000 0.00000 0.00000 0.44195 0.00000 0.00000 0.44195 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 Se VCOUL-ZERO = 0.13083E+00 :EFG002: EFG = -4.13414 *10**21 V / m**2 V20 TOT/SRF= -3.58027 0.01031 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 2.06707 0.00000 0.00000 2.06707 0.00000 0.00000 0.00000 2.06707 0.00000 0.00000 2.06707 0.00000 0.00000 0.00000 -4.13414 0.00000 0.00000 -4.13414 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 1791.836 0.000 0.000 1791.836 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.5504736E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.5504736E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4437248E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4437248E-03 :DEN : DENSITY INTEGRALS = -6223.953547 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.66006 0.65276 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.42785 -0.66006 -0.76779 v5,v5c,v5x 0.17345 0.65276 -0.47930 :VZERY:v0,v0c,v0x -0.69295 0.00000 -0.69295 v5,v5c,v5x -0.69295 0.00000 -0.69295 :VZERX:v0,v0c,v0x 0.07553 0.75349 -0.67796 v5,v5c,v5x 0.07553 0.75349 -0.67796 ------- FeSe.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5675 E(BOTTOM)= -3.605 E(TOP)= -3.530 LOCAL ORBITAL :E2_0001: E( 2)= 0.2350 E(BOTTOM)= -0.010 E(TOP)= 0.480 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Se :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= 0.3000 APW+lo :E2_0002: E( 2)= -3.1250 E(BOTTOM)= -3.160 E(TOP)= -3.090 LOCAL ORBITAL :E0_0002: E( 0)= -1.0100 E(BOTTOM)= -1.550 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 551LOs: 54 RKM= 7.99 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5718172 -3.5718172 -3.5633490 -3.5633490 -3.5598209 :EIG00006: -3.5579411 -3.1216947 -3.1216354 -3.1211805 -3.1211594 :EIG00011: -3.1207782 -3.1207782 -3.1207303 -3.1207303 -3.1200700 :EIG00016: -3.1200267 -0.6606276 -0.5691989 -0.0392202 0.0778565 :EIG00021: 0.0945564 0.0945564 0.1500729 0.1592341 0.1592341 :EIG00026: 0.2833303 0.2863079 0.3280472 0.3439406 0.3439406 :EIG00031: 0.3771212 0.4276156 0.5276658 0.5276658 0.5881601 :EIG00036: 0.7357316 0.7978984 0.8920488 0.8920488 0.9149532 :EIG00041: 1.2867819 1.3448998 1.3578479 1.3700345 1.3755056 :EIG00046: 1.3788560 1.3788560 1.4300769 1.4678668 1.4678668 :EIG00051: 1.5871700 1.5871700 1.6773904 1.7093808 1.8902672 :EIG00056: 1.9660801 ******************************************************** :KPT : NUMBER OF K-POINTS: 819 ------- FeSe.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00022: 22 0.081890 0.146787 2.00000000 :BAN00023: 23 0.100246 0.157390 2.00000000 :BAN00024: 24 0.121017 0.179166 2.00000000 :BAN00025: 25 0.156232 0.239557 2.00000000 :BAN00026: 26 0.200972 0.287114 2.00000000 :BAN00027: 27 0.222045 0.299791 2.00000000 :BAN00028: 28 0.224197 0.328047 2.00000000 :BAN00029: 29 0.267765 0.357904 1.92514278 :BAN00030: 30 0.267765 0.357904 1.86144619 :BAN00031: 31 0.305211 0.453698 0.11767499 :BAN00032: 32 0.305476 0.454938 0.09573603 :BAN00033: 33 0.391931 0.527666 0.00000000 :BAN00034: 34 0.391931 0.527666 0.00000000 :BAN00035: 35 0.588160 0.851615 0.00000000 :BAN00036: 36 0.694943 0.862284 0.00000000 :BAN00037: 37 0.771280 0.970579 0.00000000 Energy to separate low and high energystates: -0.08922 :NLDA : NUMBER OF ELECTRONS = 60.000 :FLDA : F E R M I - ENERGY = 0.82852 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 60.000 :FER : F E R M I - ENERGY = 0.42240 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.045182 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3853 6.4400 6.1755 0.0345 2.1287 4.3113 0.0000 1.3610 1.2238 1.2410 2.3497 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0625 -0.6212 6.0476 -3.5349 0.0565 -0.6156 0.0065 -0.7517 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3228 0.0524 0.3924 0.1027 6.1191 0.2522 0.0281 0.1454 :VZZ001: EFG INSIDE SPHERE 1 = 0.523593 UP TO R = 2.38000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.646828 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.4031 2.187310.0434 0.0107 0.7444 1.4429 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: 1.2989 -0.5904 0.0148 -0.6846 9.9819 -3.1209 0.0002 -2.7258 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.1042 0.0792 2.1725 0.0998 0.0615 0.2122 0.0104 0.2508 :VZZ002: EFG INSIDE SPHERE 2 = -4.175259 UP TO R = 2.11000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 60.000000 :SUM : SUM OF EIGENVALUES = -103.142966639 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.0037255793 = 26.1570493601 sum_i Sigma_oo(i)*n(i)/2= 81.8102990236 *n/2= 81.8654186014 :EORB -0.714655755416 ------- FeSe.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.460933755 Ry :2S 001: 2S -59.386044436 Ry :2PP001: 2P* -51.088100522 Ry :2P 001: 2P -50.170692075 Ry :3S 001: 3S -6.058045317 Ry 2.ATOM Se 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 1419.853 0.000 0.000 -1419.853 :1S 002: 1S -918.024953988 Ry :2S 002: 2S -117.290759034 Ry :2PP002: 2P* -105.138322834 Ry :2P 002: 2P -102.068945672 Ry :3S 002: 3S -14.904146593 Ry :3PP002: 3P* -10.748851098 Ry :3P 002: 3P -10.317303852 Ry ------- FeSe.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.827681 0.000000 14883.055322 14888.883003 :RTO002: 2 54.268636 0.000000 39112.288658 39166.557294 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 6.6159388 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0442488 :NTO002: TOTAL CHARGE IN SPHERE 2 = 31.6464304 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 120.00000 119.99730 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 6.6186454 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0442096 :OTO002: TOTAL CHARGE IN SPHERE 2 = 31.6464677 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 120.00000 120.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0000918 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000370 :DIS : CHARGE DISTANCE ( 0.0000918 for atom 1 spin 1) 0.0000644 :BIG check (qbig,qrms,qtot) 0.306D-04 0.495D-04 0.644D-04 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 8.77572 DISTAN 0.0000210 :CHARG: CLM CHARGE TOTAL 3.20592 DISTAN 0.0000183 :REDuction and DMIX in Broyd: 1.0999 0.2000 :INFO : Dynamic rescale 0.466D+01 :INFO : Number of Memory Steps 8 Skipping 248 :INFO : Reduction 0.1271 Expected 0.0740 Next 0.9907 All 0.0645 :INFO : Bounds 0.111D+00 0.200D+00 0.101D+00 0.101D+00 :DIRM : MEMORY 8/8 RESCALE 4.662 RED 0.127 PRED 0.074 NEXT 0.991 :INFO : DMIXM and Projections 0.101D+00 0.991D+00 :DIRP : |BROYD|= 0.604D-04 |PRATT|= 0.570D-04 ANGLE= 8.5 DEGREES :DIRB : |BROYD|= 0.144D-03 |PRATT|= 0.124D-03 ANGLE= 10.0 DEGREES MSEC1 MIXING SCHEME WITH 0.101 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 6.6186450 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0442124 :CTO002: TOTAL CHARGE IN SPHERE 2 = 31.6464651 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 120.00000 120.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14812.667332 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 371.983 0.000 0.000 371.983 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 371.983 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 371.983000000 partial forces ------- FeSe.scf0 -------- --------- :ITE773:773. ITERATION --------- :NATO : 2 INDEPENDEND AND 4 TOTAL ATOMS IN UNITCELL SUBSTANCE: FeSe LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.12881 7.12881 10.43450 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 530.28024 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 80 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.31302E+00 :EFG001: EFG = 0.44182 *10**21 V / m**2 V20 TOT/SRF= 0.38263 -0.05165 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.22091 0.00000 0.00000 -0.22091 0.00000 0.00000 0.00000 -0.22091 0.00000 0.00000 -0.22091 0.00000 0.00000 0.00000 0.44182 0.00000 0.00000 0.44182 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 Se VCOUL-ZERO = 0.13083E+00 :EFG002: EFG = -4.13532 *10**21 V / m**2 V20 TOT/SRF= -3.58129 0.01031 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 2.06766 0.00000 0.00000 2.06766 0.00000 0.00000 0.00000 2.06766 0.00000 0.00000 2.06766 0.00000 0.00000 0.00000 -4.13532 0.00000 0.00000 -4.13532 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 1791.571 0.000 0.000 1791.571 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.5504410E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.5504410E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4437298E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4437298E-03 :DEN : DENSITY INTEGRALS = -6223.953667 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.66006 0.65275 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.42785 -0.66006 -0.76779 v5,v5c,v5x 0.17345 0.65275 -0.47930 :VZERY:v0,v0c,v0x -0.69295 0.00000 -0.69295 v5,v5c,v5x -0.69295 0.00000 -0.69295 :VZERX:v0,v0c,v0x 0.07553 0.75349 -0.67796 v5,v5c,v5x 0.07553 0.75349 -0.67796 ------- FeSe.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5675 E(BOTTOM)= -3.605 E(TOP)= -3.530 LOCAL ORBITAL :E2_0001: E( 2)= 0.2350 E(BOTTOM)= -0.010 E(TOP)= 0.480 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Se :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= 0.3000 APW+lo :E2_0002: E( 2)= -3.1250 E(BOTTOM)= -3.160 E(TOP)= -3.090 LOCAL ORBITAL :E0_0002: E( 0)= -1.0100 E(BOTTOM)= -1.550 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 551LOs: 54 RKM= 7.99 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5718123 -3.5718123 -3.5633441 -3.5633441 -3.5598152 :EIG00006: -3.5579354 -3.1216980 -3.1216386 -3.1211838 -3.1211627 :EIG00011: -3.1207812 -3.1207812 -3.1207333 -3.1207333 -3.1200729 :EIG00016: -3.1200295 -0.6606269 -0.5691983 -0.0392198 0.0778587 :EIG00021: 0.0945595 0.0945595 0.1500770 0.1592359 0.1592359 :EIG00026: 0.2833349 0.2863115 0.3280515 0.3439444 0.3439444 :EIG00031: 0.3771258 0.4276151 0.5276677 0.5276677 0.5881612 :EIG00036: 0.7357344 0.7978999 0.8920491 0.8920491 0.9149544 :EIG00041: 1.2867814 1.3448998 1.3578481 1.3700351 1.3755056 :EIG00046: 1.3788580 1.3788580 1.4300779 1.4678668 1.4678668 :EIG00051: 1.5871697 1.5871697 1.6773919 1.7093819 1.8902683 :EIG00056: 1.9660813 ******************************************************** :KPT : NUMBER OF K-POINTS: 819 ------- FeSe.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00022: 22 0.081893 0.146789 2.00000000 :BAN00023: 23 0.100250 0.157395 2.00000000 :BAN00024: 24 0.121020 0.179168 2.00000000 :BAN00025: 25 0.156234 0.239561 2.00000000 :BAN00026: 26 0.200976 0.287119 2.00000000 :BAN00027: 27 0.222048 0.299794 2.00000000 :BAN00028: 28 0.224201 0.328052 2.00000000 :BAN00029: 29 0.267769 0.357907 1.92514376 :BAN00030: 30 0.267769 0.357907 1.86144119 :BAN00031: 31 0.305216 0.453700 0.11767680 :BAN00032: 32 0.305481 0.454940 0.09573825 :BAN00033: 33 0.391935 0.527668 0.00000000 :BAN00034: 34 0.391935 0.527668 0.00000000 :BAN00035: 35 0.588161 0.851617 0.00000000 :BAN00036: 36 0.694945 0.862284 0.00000000 :BAN00037: 37 0.771281 0.970580 0.00000000 Energy to separate low and high energystates: -0.08922 :NLDA : NUMBER OF ELECTRONS = 60.000 :FLDA : F E R M I - ENERGY = 0.82852 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 60.000 :FER : F E R M I - ENERGY = 0.42218 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.046230 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3853 6.4400 6.1767 0.0345 2.1287 4.3113 0.0000 1.3612 1.2248 1.2399 2.3508 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0625 -0.6212 6.0476 -3.5349 0.0565 -0.6156 0.0065 -0.7517 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3228 0.0521 0.3923 0.1026 6.1202 0.2520 0.0281 0.1455 :VZZ001: EFG INSIDE SPHERE 1 = 0.508015 UP TO R = 2.38000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.646125 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.4031 2.186610.0434 0.0107 0.7441 1.4424 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: 1.2989 -0.5904 0.0148 -0.6846 9.9819 -3.1209 0.0002 -2.7258 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.1042 0.0793 2.1718 0.0998 0.0615 0.2120 0.0105 0.2507 :VZZ002: EFG INSIDE SPHERE 2 = -4.160105 UP TO R = 2.11000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 60.000000 :SUM : SUM OF EIGENVALUES = -103.144451186 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.0270769806 = 26.159768748 sum_i Sigma_oo(i)*n(i)/2= 81.8275324523 *n/2= 81.830910788 :EORB -0.706150606974 ------- FeSe.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.460922241 Ry :2S 001: 2S -59.386035483 Ry :2PP001: 2P* -51.088091215 Ry :2P 001: 2P -50.170682800 Ry :3S 001: 3S -6.058040066 Ry 2.ATOM Se 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 1419.707 0.000 0.000 -1419.707 :1S 002: 1S -918.024959420 Ry :2S 002: 2S -117.290764469 Ry :2PP002: 2P* -105.138328330 Ry :2P 002: 2P -102.068951159 Ry :3S 002: 3S -14.904149782 Ry :3PP002: 3P* -10.748854266 Ry :3P 002: 3P -10.317306967 Ry ------- FeSe.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.827209 0.000000 14883.055172 14888.882381 :RTO002: 2 54.267904 0.000000 39112.288801 39166.556705 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 6.6152471 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0452972 :NTO002: TOTAL CHARGE IN SPHERE 2 = 31.6457277 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 120.00000 119.99730 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 6.6186450 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0442124 :OTO002: TOTAL CHARGE IN SPHERE 2 = 31.6464651 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 120.00000 120.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0007548 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0006641 :DIS : CHARGE DISTANCE ( 0.0007548 for atom 1 spin 1) 0.0007094 :BIG check (qbig,qrms,qtot) 0.252D-03 0.503D-03 0.709D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 8.77573 DISTAN 0.0000916 :CHARG: CLM CHARGE TOTAL 3.20592 DISTAN 0.0001488 :REDuction and DMIX in Broyd: 1.0986 0.2000 :INFO : Dynamic rescale 0.454D+01 :INFO : Number of Memory Steps 8 Skipping 249 :INFO : Reduction 6.5183 Expected 0.9907 Next 0.1317 All 7.5108 :INFO : Bounds 0.505D-01 0.200D+00 0.759D+00 0.505D-01 :DIRM : MEMORY 8/8 RESCALE 4.540 RED 6.518 PRED 0.991 NEXT 0.132 :INFO : DMIXM and Projections 0.505D-01 0.132D+00 :DIRP : |BROYD|= 0.315D-04 |PRATT|= 0.121D-03 ANGLE= 89.5 DEGREES :DIRB : |BROYD|= 0.122D-03 |PRATT|= 0.461D-03 ANGLE= 72.1 DEGREES MSEC1 MIXING SCHEME WITH 0.050 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 6.6186420 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0442142 :CTO002: TOTAL CHARGE IN SPHERE 2 = 31.6464648 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 120.00000 120.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14812.660377 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 371.864 0.000 0.000 371.864 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 0.000 371.864 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 371.864000000 partial forces ------- FeSe.scf0 -------- --------- :ITE774:774. ITERATION --------- :NATO : 2 INDEPENDEND AND 4 TOTAL ATOMS IN UNITCELL SUBSTANCE: FeSe LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.12881 7.12881 10.43450 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 530.28024 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 80 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.31302E+00 :EFG001: EFG = 0.44233 *10**21 V / m**2 V20 TOT/SRF= 0.38307 -0.05165 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.22117 0.00000 0.00000 -0.22117 0.00000 0.00000 0.00000 -0.22117 0.00000 0.00000 -0.22117 0.00000 0.00000 0.00000 0.44233 0.00000 0.00000 0.44233 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 Se VCOUL-ZERO = 0.13083E+00 :EFG002: EFG = -4.13462 *10**21 V / m**2 V20 TOT/SRF= -3.58068 0.01031 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 2.06731 0.00000 0.00000 2.06731 0.00000 0.00000 0.00000 2.06731 0.00000 0.00000 2.06731 0.00000 0.00000 0.00000 -4.13462 0.00000 0.00000 -4.13462 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 1791.668 0.000 0.000 1791.668 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.5504628E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.5504628E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4437315E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4437315E-03 :DEN : DENSITY INTEGRALS = -6223.953667 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.66005 0.65275 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.42784 -0.66005 -0.76779 v5,v5c,v5x 0.17345 0.65275 -0.47930 :VZERY:v0,v0c,v0x -0.69295 0.00000 -0.69295 v5,v5c,v5x -0.69295 0.00000 -0.69295 :VZERX:v0,v0c,v0x 0.07553 0.75349 -0.67796 v5,v5c,v5x 0.07553 0.75349 -0.67796 ------- FeSe.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5675 E(BOTTOM)= -3.605 E(TOP)= -3.530 LOCAL ORBITAL :E2_0001: E( 2)= 0.2350 E(BOTTOM)= -0.010 E(TOP)= 0.480 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Se :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= 0.3000 APW+lo :E2_0002: E( 2)= -3.1250 E(BOTTOM)= -3.160 E(TOP)= -3.090 LOCAL ORBITAL :E0_0002: E( 0)= -1.0100 E(BOTTOM)= -1.550 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 551LOs: 54 RKM= 7.99 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5718112 -3.5718112 -3.5633430 -3.5633430 -3.5598164 :EIG00006: -3.5579366 -3.1216975 -3.1216382 -3.1211833 -3.1211622 :EIG00011: -3.1207809 -3.1207809 -3.1207330 -3.1207330 -3.1200726 :EIG00016: -3.1200293 -0.6606274 -0.5691989 -0.0392196 0.0778595 :EIG00021: 0.0945591 0.0945591 0.1500781 0.1592354 0.1592354 :EIG00026: 0.2833342 0.2863109 0.3280530 0.3439442 0.3439442 :EIG00031: 0.3771271 0.4276153 0.5276673 0.5276673 0.5881608 :EIG00036: 0.7357344 0.7978996 0.8920495 0.8920495 0.9149537 :EIG00041: 1.2867815 1.3448997 1.3578478 1.3700348 1.3755058 :EIG00046: 1.3788579 1.3788579 1.4300774 1.4678665 1.4678665 :EIG00051: 1.5871696 1.5871696 1.6773913 1.7093817 1.8902679 :EIG00056: 1.9660815 ******************************************************** :KPT : NUMBER OF K-POINTS: 819 ------- FeSe.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00022: 22 0.081893 0.146788 2.00000000 :BAN00023: 23 0.100249 0.157396 2.00000000 :BAN00024: 24 0.121019 0.179167 2.00000000 :BAN00025: 25 0.156233 0.239562 2.00000000 :BAN00026: 26 0.200976 0.287118 2.00000000 :BAN00027: 27 0.222049 0.299793 2.00000000 :BAN00028: 28 0.224201 0.328053 2.00000000 :BAN00029: 29 0.267769 0.357907 1.92514525 :BAN00030: 30 0.267769 0.357907 1.86144108 :BAN00031: 31 0.305216 0.453701 0.11767645 :BAN00032: 32 0.305480 0.454940 0.09573722 :BAN00033: 33 0.391936 0.527667 0.00000000 :BAN00034: 34 0.391936 0.527667 0.00000000 :BAN00035: 35 0.588161 0.851616 0.00000000 :BAN00036: 36 0.694945 0.862285 0.00000000 :BAN00037: 37 0.771281 0.970580 0.00000000 Energy to separate low and high energystates: -0.08922 :NLDA : NUMBER OF ELECTRONS = 60.000 :FLDA : F E R M I - ENERGY = 0.82852 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 60.000 :FER : F E R M I - ENERGY = 0.42218 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.046227 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3853 6.4400 6.1767 0.0345 2.1287 4.3113 0.0000 1.3612 1.2248 1.2399 2.3508 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0625 -0.6212 6.0476 -3.5349 0.0565 -0.6156 0.0065 -0.7517 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3228 0.0521 0.3923 0.1026 6.1202 0.2520 0.0281 0.1455 :VZZ001: EFG INSIDE SPHERE 1 = 0.507341 UP TO R = 2.38000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.646127 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.4031 2.186610.0434 0.0107 0.7441 1.4424 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: 1.2989 -0.5904 0.0148 -0.6846 9.9819 -3.1209 0.0002 -2.7258 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.1042 0.0793 2.1718 0.0998 0.0615 0.2120 0.0105 0.2507 :VZZ002: EFG INSIDE SPHERE 2 = -4.160098 UP TO R = 2.11000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 60.000000 :SUM : SUM OF EIGENVALUES = -103.144440810 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.0270769806 = 26.159768748 sum_i Sigma_oo(i)*n(i)/2= 81.8275324523 *n/2= 81.830910788 :EORB -0.706150606974 ------- FeSe.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.460925943 Ry :2S 001: 2S -59.386037325 Ry :2PP001: 2P* -51.088093309 Ry :2P 001: 2P -50.170684871 Ry :3S 001: 3S -6.058039722 Ry 2.ATOM Se 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 1419.761 0.000 0.000 -1419.761 :1S 002: 1S -918.024957972 Ry :2S 002: 2S -117.290762981 Ry :2PP002: 2P* -105.138326815 Ry :2P 002: 2P -102.068949648 Ry :3S 002: 3S -14.904149393 Ry :3PP002: 3P* -10.748853884 Ry :3P 002: 3P -10.317306610 Ry ------- FeSe.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.827204 0.000000 14883.055245 14888.882449 :RTO002: 2 54.267908 0.000000 39112.288740 39166.556647 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 6.6152489 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0452942 :NTO002: TOTAL CHARGE IN SPHERE 2 = 31.6457298 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 120.00000 119.99730 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 6.6186420 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0442142 :OTO002: TOTAL CHARGE IN SPHERE 2 = 31.6464648 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 120.00000 120.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0007513 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0006615 :DIS : CHARGE DISTANCE ( 0.0007513 for atom 1 spin 1) 0.0007064 :BIG check (qbig,qrms,qtot) 0.250D-03 0.501D-03 0.706D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 8.77572 DISTAN 0.0000914 :CHARG: CLM CHARGE TOTAL 3.20592 DISTAN 0.0001479 :REDuction and DMIX in Broyd: 1.0986 0.2000 :INFO : Dynamic rescale 0.443D+01 :INFO : Number of Memory Steps 8 Skipping 250 :INFO : Reduction 0.9956 Expected 0.1317 Next 0.0683 All 0.9937 :INFO : Bounds 0.508D-01 0.200D+00 0.147D+01 0.508D-01 :DIRM : MEMORY 8/8 RESCALE 4.428 RED 0.996 PRED 0.132 NEXT 0.068 :INFO : DMIXM and Projections 0.508D-01 0.683D-01 :DIRP : |BROYD|= 0.224D-03 |PRATT|= 0.118D-03 ANGLE= 85.2 DEGREES :DIRB : |BROYD|= 0.746D-03 |PRATT|= 0.461D-03 ANGLE= 105.1 DEGREES MSEC1 MIXING SCHEME WITH 0.051 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 6.6186563 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0442086 :CTO002: TOTAL CHARGE IN SPHERE 2 = 31.6464633 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 120.00000 120.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14812.660377 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 371.907 0.000 0.000 371.907 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 371.907 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 371.907000000 partial forces ------- FeSe.scf0 -------- --------- :ITE775:775. ITERATION --------- :NATO : 2 INDEPENDEND AND 4 TOTAL ATOMS IN UNITCELL SUBSTANCE: FeSe LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.12881 7.12881 10.43450 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 530.28024 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 80 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.31303E+00 :EFG001: EFG = 0.44038 *10**21 V / m**2 V20 TOT/SRF= 0.38138 -0.05168 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.22019 0.00000 0.00000 -0.22019 0.00000 0.00000 0.00000 -0.22019 0.00000 0.00000 -0.22019 0.00000 0.00000 0.00000 0.44038 0.00000 0.00000 0.44038 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 Se VCOUL-ZERO = 0.13083E+00 :EFG002: EFG = -4.13973 *10**21 V / m**2 V20 TOT/SRF= -3.58511 0.01031 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 2.06987 0.00000 0.00000 2.06987 0.00000 0.00000 0.00000 2.06987 0.00000 0.00000 2.06987 0.00000 0.00000 0.00000 -4.13973 0.00000 0.00000 -4.13973 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 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 0.5503136E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.5503136E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4437322E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4437322E-03 :DEN : DENSITY INTEGRALS = -6223.953817 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.66007 0.65275 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.42786 -0.66007 -0.76779 v5,v5c,v5x 0.17345 0.65275 -0.47930 :VZERY:v0,v0c,v0x -0.69295 0.00000 -0.69295 v5,v5c,v5x -0.69295 0.00000 -0.69295 :VZERX:v0,v0c,v0x 0.07553 0.75349 -0.67796 v5,v5c,v5x 0.07553 0.75349 -0.67796 ------- FeSe.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5675 E(BOTTOM)= -3.605 E(TOP)= -3.530 LOCAL ORBITAL :E2_0001: E( 2)= 0.2350 E(BOTTOM)= -0.010 E(TOP)= 0.480 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Se :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= 0.3000 APW+lo :E2_0002: E( 2)= -3.1250 E(BOTTOM)= -3.160 E(TOP)= -3.090 LOCAL ORBITAL :E0_0002: E( 0)= -1.0100 E(BOTTOM)= -1.550 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 551LOs: 54 RKM= 7.99 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5718108 -3.5718108 -3.5633426 -3.5633426 -3.5598068 :EIG00006: -3.5579271 -3.1217028 -3.1216434 -3.1211887 -3.1211676 :EIG00011: -3.1207851 -3.1207851 -3.1207372 -3.1207372 -3.1200763 :EIG00016: -3.1200330 -0.6606237 -0.5691949 -0.0392202 0.0778585 :EIG00021: 0.0945643 0.0945643 0.1500777 0.1592397 0.1592397 :EIG00026: 0.2833414 0.2863163 0.3280514 0.3439486 0.3439486 :EIG00031: 0.3771268 0.4276141 0.5276708 0.5276708 0.5881644 :EIG00036: 0.7357379 0.7979026 0.8920485 0.8920485 0.9149580 :EIG00041: 1.2867805 1.3449000 1.3578500 1.3700372 1.3755052 :EIG00046: 1.3788607 1.3788607 1.4300817 1.4678680 1.4678680 :EIG00051: 1.5871700 1.5871700 1.6773962 1.7093841 1.8902719 :EIG00056: 1.9660820 ******************************************************** :KPT : NUMBER OF K-POINTS: 819 ------- FeSe.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00022: 22 0.081898 0.146792 2.00000000 :BAN00023: 23 0.100254 0.157395 2.00000000 :BAN00024: 24 0.121023 0.179172 2.00000000 :BAN00025: 25 0.156238 0.239563 2.00000000 :BAN00026: 26 0.200980 0.287126 2.00000000 :BAN00027: 27 0.222050 0.299797 2.00000000 :BAN00028: 28 0.224205 0.328051 2.00000000 :BAN00029: 29 0.267773 0.357912 1.92514053 :BAN00030: 30 0.267773 0.357912 1.86143666 :BAN00031: 31 0.305221 0.453702 0.11767962 :BAN00032: 32 0.305486 0.454942 0.09574319 :BAN00033: 33 0.391939 0.527671 0.00000000 :BAN00034: 34 0.391939 0.527671 0.00000000 :BAN00035: 35 0.588164 0.851620 0.00000000 :BAN00036: 36 0.694948 0.862285 0.00000000 :BAN00037: 37 0.771281 0.970581 0.00000000 Energy to separate low and high energystates: -0.08922 :NLDA : NUMBER OF ELECTRONS = 60.000 :FLDA : F E R M I - ENERGY = 0.82853 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 60.000 :FER : F E R M I - ENERGY = 0.42219 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.046218 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3853 6.4400 6.1767 0.0345 2.1287 4.3113 0.0000 1.3612 1.2248 1.2400 2.3508 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0625 -0.6212 6.0476 -3.5349 0.0565 -0.6156 0.0065 -0.7517 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3228 0.0521 0.3923 0.1026 6.1202 0.2521 0.0281 0.1455 :VZZ001: EFG INSIDE SPHERE 1 = 0.509967 UP TO R = 2.38000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.646130 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.4031 2.186610.0434 0.0107 0.7441 1.4424 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: 1.2989 -0.5904 0.0148 -0.6846 9.9819 -3.1209 0.0002 -2.7259 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.1042 0.0793 2.1718 0.0998 0.0615 0.2120 0.0105 0.2507 :VZZ002: EFG INSIDE SPHERE 2 = -4.160243 UP TO R = 2.11000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 60.000000 :SUM : SUM OF EIGENVALUES = -103.144409958 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.0270769806 = 26.159768748 sum_i Sigma_oo(i)*n(i)/2= 81.8275324523 *n/2= 81.830910788 :EORB -0.706150606974 ------- FeSe.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.460896219 Ry :2S 001: 2S -59.386019435 Ry :2PP001: 2P* -51.088073818 Ry :2P 001: 2P -50.170665522 Ry :3S 001: 3S -6.058036221 Ry 2.ATOM Se 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 1419.318 0.000 0.000 -1419.318 :1S 002: 1S -918.024969400 Ry :2S 002: 2S -117.290775126 Ry :2PP002: 2P* -105.138339078 Ry :2P 002: 2P -102.068961894 Ry :3S 002: 3S -14.904154221 Ry :3PP002: 3P* -10.748858649 Ry :3P 002: 3P -10.317311201 Ry ------- FeSe.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.827209 0.000000 14883.054697 14888.881907 :RTO002: 2 54.267893 0.000000 39112.289213 39166.557106 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 6.6152632 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0452848 :NTO002: TOTAL CHARGE IN SPHERE 2 = 31.6457321 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 120.00000 119.99730 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 6.6186563 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0442086 :OTO002: TOTAL CHARGE IN SPHERE 2 = 31.6464633 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 120.00000 120.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0007519 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0006614 :DIS : CHARGE DISTANCE ( 0.0007519 for atom 1 spin 1) 0.0007066 :BIG check (qbig,qrms,qtot) 0.251D-03 0.501D-03 0.707D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 8.77575 DISTAN 0.0000910 :CHARG: CLM CHARGE TOTAL 3.20592 DISTAN 0.0001506 :REDuction and DMIX in Broyd: 1.0986 0.2000 :INFO : Dynamic rescale 0.433D+01 :INFO : Number of Memory Steps 8 Skipping 251 :INFO : Reduction 1.0073 Expected 0.0683 Next 0.0534 All 1.0172 :INFO : Bounds 0.499D-01 0.200D+00 0.187D+01 0.499D-01 :DIRM : MEMORY 8/8 RESCALE 4.330 RED 1.007 PRED 0.068 NEXT 0.053 :INFO : DMIXM and Projections 0.499D-01 0.534D-01 :DIRP : |BROYD|= 0.543D-04 |PRATT|= 0.113D-03 ANGLE= 85.6 DEGREES :DIRB : |BROYD|= 0.131D-03 |PRATT|= 0.460D-03 ANGLE= 110.9 DEGREES MSEC1 MIXING SCHEME WITH 0.050 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 6.6186602 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0442080 :CTO002: TOTAL CHARGE IN SPHERE 2 = 31.6464619 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 120.00000 120.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14812.660375 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 371.542 0.000 0.000 371.542 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 371.542 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 371.542000000 partial forces ------- FeSe.scf0 -------- --------- :ITE776:776. ITERATION --------- :NATO : 2 INDEPENDEND AND 4 TOTAL ATOMS IN UNITCELL SUBSTANCE: FeSe LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.12881 7.12881 10.43450 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 530.28024 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 80 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.31303E+00 :EFG001: EFG = 0.44079 *10**21 V / m**2 V20 TOT/SRF= 0.38174 -0.05168 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.22040 0.00000 0.00000 -0.22040 0.00000 0.00000 0.00000 -0.22040 0.00000 0.00000 -0.22040 0.00000 0.00000 0.00000 0.44079 0.00000 0.00000 0.44079 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 Se VCOUL-ZERO = 0.13083E+00 :EFG002: EFG = -4.14089 *10**21 V / m**2 V20 TOT/SRF= -3.58612 0.01031 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 2.07044 0.00000 0.00000 2.07044 0.00000 0.00000 0.00000 2.07044 0.00000 0.00000 2.07044 0.00000 0.00000 0.00000 -4.14089 0.00000 0.00000 -4.14089 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 1790.747 0.000 0.000 1790.747 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.5502857E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.5502857E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4437373E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4437373E-03 :DEN : DENSITY INTEGRALS = -6223.953747 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.66007 0.65275 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.42787 -0.66007 -0.76779 v5,v5c,v5x 0.17345 0.65275 -0.47930 :VZERY:v0,v0c,v0x -0.69295 0.00000 -0.69295 v5,v5c,v5x -0.69295 0.00000 -0.69295 :VZERX:v0,v0c,v0x 0.07553 0.75349 -0.67796 v5,v5c,v5x 0.07553 0.75349 -0.67796 ------- FeSe.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5675 E(BOTTOM)= -3.605 E(TOP)= -3.530 LOCAL ORBITAL :E2_0001: E( 2)= 0.2350 E(BOTTOM)= -0.010 E(TOP)= 0.480 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Se :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= 0.3000 APW+lo :E2_0002: E( 2)= -3.1250 E(BOTTOM)= -3.160 E(TOP)= -3.090 LOCAL ORBITAL :E0_0002: E( 0)= -1.0100 E(BOTTOM)= -1.550 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 551LOs: 54 RKM= 7.99 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5718121 -3.5718121 -3.5633439 -3.5633439 -3.5598099 :EIG00006: -3.5579302 -3.1217030 -3.1216437 -3.1211890 -3.1211679 :EIG00011: -3.1207850 -3.1207850 -3.1207371 -3.1207371 -3.1200761 :EIG00016: -3.1200328 -0.6606231 -0.5691942 -0.0392204 0.0778583 :EIG00021: 0.0945638 0.0945638 0.1500772 0.1592399 0.1592399 :EIG00026: 0.2833397 0.2863147 0.3280505 0.3439472 0.3439472 :EIG00031: 0.3771260 0.4276141 0.5276701 0.5276701 0.5881651 :EIG00036: 0.7357383 0.7979021 0.8920485 0.8920485 0.9149582 :EIG00041: 1.2867802 1.3448999 1.3578504 1.3700376 1.3755052 :EIG00046: 1.3788611 1.3788611 1.4300824 1.4678683 1.4678683 :EIG00051: 1.5871701 1.5871701 1.6773975 1.7093842 1.8902731 :EIG00056: 1.9660820 ******************************************************** :KPT : NUMBER OF K-POINTS: 819 ------- FeSe.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00022: 22 0.081897 0.146792 2.00000000 :BAN00023: 23 0.100253 0.157395 2.00000000 :BAN00024: 24 0.121023 0.179172 2.00000000 :BAN00025: 25 0.156238 0.239562 2.00000000 :BAN00026: 26 0.200979 0.287124 2.00000000 :BAN00027: 27 0.222050 0.299796 2.00000000 :BAN00028: 28 0.224204 0.328051 2.00000000 :BAN00029: 29 0.267772 0.357910 1.92514084 :BAN00030: 30 0.267772 0.357910 1.86143789 :BAN00031: 31 0.305219 0.453702 0.11767921 :BAN00032: 32 0.305484 0.454941 0.09574206 :BAN00033: 33 0.391937 0.527670 0.00000000 :BAN00034: 34 0.391937 0.527670 0.00000000 :BAN00035: 35 0.588165 0.851620 0.00000000 :BAN00036: 36 0.694948 0.862285 0.00000000 :BAN00037: 37 0.771281 0.970580 0.00000000 Energy to separate low and high energystates: -0.08922 :NLDA : NUMBER OF ELECTRONS = 60.000 :FLDA : F E R M I - ENERGY = 0.82852 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 60.000 :FER : F E R M I - ENERGY = 0.42218 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.046228 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3853 6.4400 6.1767 0.0345 2.1287 4.3113 0.0000 1.3612 1.2248 1.2399 2.3508 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0625 -0.6212 6.0476 -3.5349 0.0565 -0.6156 0.0065 -0.7517 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3228 0.0521 0.3923 0.1026 6.1202 0.2520 0.0281 0.1455 :VZZ001: EFG INSIDE SPHERE 1 = 0.509390 UP TO R = 2.38000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.646125 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.4031 2.186610.0434 0.0107 0.7441 1.4424 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: 1.2989 -0.5904 0.0148 -0.6846 9.9819 -3.1209 0.0002 -2.7259 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.1042 0.0793 2.1718 0.0998 0.0615 0.2120 0.0105 0.2507 :VZZ002: EFG INSIDE SPHERE 2 = -4.160139 UP TO R = 2.11000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 60.000000 :SUM : SUM OF EIGENVALUES = -103.144444469 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.0270769806 = 26.159768748 sum_i Sigma_oo(i)*n(i)/2= 81.8275324523 *n/2= 81.830910788 :EORB -0.706150606974 ------- FeSe.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.460897466 Ry :2S 001: 2S -59.386021565 Ry :2PP001: 2P* -51.088075851 Ry :2P 001: 2P -50.170667563 Ry :3S 001: 3S -6.058038229 Ry 2.ATOM Se 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 1419.262 0.000 0.000 -1419.262 :1S 002: 1S -918.024968304 Ry :2S 002: 2S -117.290774925 Ry :2PP002: 2P* -105.138338759 Ry :2P 002: 2P -102.068961591 Ry :3S 002: 3S -14.904154247 Ry :3PP002: 3P* -10.748858663 Ry :3P 002: 3P -10.317311211 Ry ------- FeSe.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.827213 0.000000 14883.054619 14888.881832 :RTO002: 2 54.267894 0.000000 39112.289284 39166.557178 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 6.6152523 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0452951 :NTO002: TOTAL CHARGE IN SPHERE 2 = 31.6457273 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 120.00000 119.99730 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 6.6186602 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0442080 :OTO002: TOTAL CHARGE IN SPHERE 2 = 31.6464619 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 120.00000 120.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0007595 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0006647 :DIS : CHARGE DISTANCE ( 0.0007595 for atom 1 spin 1) 0.0007121 :BIG check (qbig,qrms,qtot) 0.253D-03 0.505D-03 0.712D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 8.77577 DISTAN 0.0000913 :CHARG: CLM CHARGE TOTAL 3.20592 DISTAN 0.0001528 :REDuction and DMIX in Broyd: 1.0986 0.2000 :INFO : Dynamic rescale 0.424D+01 :INFO : Number of Memory Steps 8 Skipping 252 :INFO : Reduction 1.0089 Expected 0.0534 Next 0.0178 All 1.0139 :INFO : Bounds 0.492D-01 0.200D+00 0.563D+01 0.492D-01 :DIRM : MEMORY 8/8 RESCALE 4.243 RED 1.009 PRED 0.053 NEXT 0.018 :INFO : DMIXM and Projections 0.492D-01 0.178D-01 :DIRP : |BROYD|= 0.156D-03 |PRATT|= 0.110D-03 ANGLE= 87.1 DEGREES :DIRB : |BROYD|= 0.365D-03 |PRATT|= 0.459D-03 ANGLE= 110.6 DEGREES MSEC1 MIXING SCHEME WITH 0.049 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 6.6186701 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0442064 :CTO002: TOTAL CHARGE IN SPHERE 2 = 31.6464586 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 120.00000 120.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14812.660377 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 371.485 0.000 0.000 371.485 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 371.485 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 371.485000000 partial forces ------- FeSe.scf0 -------- --------- :ITE777:777. ITERATION --------- :NATO : 2 INDEPENDEND AND 4 TOTAL ATOMS IN UNITCELL SUBSTANCE: FeSe LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.12881 7.12881 10.43450 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 530.28024 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 80 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.31303E+00 :EFG001: EFG = 0.44248 *10**21 V / m**2 V20 TOT/SRF= 0.38320 -0.05170 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.22124 0.00000 0.00000 -0.22124 0.00000 0.00000 0.00000 -0.22124 0.00000 0.00000 -0.22124 0.00000 0.00000 0.00000 0.44248 0.00000 0.00000 0.44248 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 Se VCOUL-ZERO = 0.13083E+00 :EFG002: EFG = -4.14410 *10**21 V / m**2 V20 TOT/SRF= -3.58890 0.01030 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 2.07205 0.00000 0.00000 2.07205 0.00000 0.00000 0.00000 2.07205 0.00000 0.00000 2.07205 0.00000 0.00000 0.00000 -4.14410 0.00000 0.00000 -4.14410 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 1790.485 0.000 0.000 1790.485 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.5502113E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.5502113E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4437549E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4437549E-03 :DEN : DENSITY INTEGRALS = -6223.953585 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.66008 0.65275 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.42788 -0.66008 -0.76780 v5,v5c,v5x 0.17345 0.65275 -0.47930 :VZERY:v0,v0c,v0x -0.69295 0.00000 -0.69295 v5,v5c,v5x -0.69295 0.00000 -0.69295 :VZERX:v0,v0c,v0x 0.07554 0.75349 -0.67795 v5,v5c,v5x 0.07554 0.75349 -0.67795 ------- FeSe.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5675 E(BOTTOM)= -3.605 E(TOP)= -3.530 LOCAL ORBITAL :E2_0001: E( 2)= 0.2350 E(BOTTOM)= -0.010 E(TOP)= 0.480 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Se :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= 0.3000 APW+lo :E2_0002: E( 2)= -3.1250 E(BOTTOM)= -3.160 E(TOP)= -3.090 LOCAL ORBITAL :E0_0002: E( 0)= -1.0100 E(BOTTOM)= -1.550 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 551LOs: 54 RKM= 7.99 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5718156 -3.5718156 -3.5633474 -3.5633474 -3.5598211 :EIG00006: -3.5579414 -3.1217025 -3.1216431 -3.1211885 -3.1211674 :EIG00011: -3.1207835 -3.1207835 -3.1207356 -3.1207356 -3.1200742 :EIG00016: -3.1200309 -0.6606211 -0.5691920 -0.0392210 0.0778577 :EIG00021: 0.0945616 0.0945616 0.1500758 0.1592401 0.1592401 :EIG00026: 0.2833333 0.2863092 0.3280483 0.3439423 0.3439423 :EIG00031: 0.3771240 0.4276145 0.5276679 0.5276679 0.5881670 :EIG00036: 0.7357394 0.7979001 0.8920490 0.8920490 0.9149581 :EIG00041: 1.2867796 1.3448998 1.3578516 1.3700389 1.3755054 :EIG00046: 1.3788617 1.3788617 1.4300844 1.4678692 1.4678692 :EIG00051: 1.5871708 1.5871708 1.6774011 1.7093844 1.8902766 :EIG00056: 1.9660822 ******************************************************** :KPT : NUMBER OF K-POINTS: 819 ------- FeSe.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00022: 22 0.081895 0.146793 2.00000000 :BAN00023: 23 0.100252 0.157393 2.00000000 :BAN00024: 24 0.121022 0.179172 2.00000000 :BAN00025: 25 0.156238 0.239559 2.00000000 :BAN00026: 26 0.200974 0.287117 2.00000000 :BAN00027: 27 0.222048 0.299791 2.00000000 :BAN00028: 28 0.224200 0.328048 2.00000000 :BAN00029: 29 0.267766 0.357906 1.92514285 :BAN00030: 30 0.267766 0.357906 1.86144250 :BAN00031: 31 0.305213 0.453700 0.11767725 :BAN00032: 32 0.305478 0.454939 0.09573740 :BAN00033: 33 0.391933 0.527668 0.00000000 :BAN00034: 34 0.391933 0.527668 0.00000000 :BAN00035: 35 0.588167 0.851621 0.00000000 :BAN00036: 36 0.694948 0.862285 0.00000000 :BAN00037: 37 0.771281 0.970580 0.00000000 Energy to separate low and high energystates: -0.08922 :NLDA : NUMBER OF ELECTRONS = 60.000 :FLDA : F E R M I - ENERGY = 0.82852 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 60.000 :FER : F E R M I - ENERGY = 0.42218 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.046263 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3853 6.4400 6.1767 0.0345 2.1287 4.3113 0.0000 1.3612 1.2248 1.2399 2.3508 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0625 -0.6212 6.0476 -3.5349 0.0565 -0.6156 0.0065 -0.7517 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3228 0.0521 0.3923 0.1026 6.1203 0.2520 0.0281 0.1455 :VZZ001: EFG INSIDE SPHERE 1 = 0.507017 UP TO R = 2.38000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.646108 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.4031 2.186610.0434 0.0107 0.7441 1.4424 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: 1.2989 -0.5904 0.0148 -0.6846 9.9819 -3.1209 0.0002 -2.7258 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.1042 0.0793 2.1718 0.0998 0.0615 0.2120 0.0105 0.2507 :VZZ002: EFG INSIDE SPHERE 2 = -4.159818 UP TO R = 2.11000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 60.000000 :SUM : SUM OF EIGENVALUES = -103.144536734 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.0270769806 = 26.159768748 sum_i Sigma_oo(i)*n(i)/2= 81.8275324523 *n/2= 81.830910788 :EORB -0.706150606974 ------- FeSe.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.460903379 Ry :2S 001: 2S -59.386029183 Ry :2PP001: 2P* -51.088083304 Ry :2P 001: 2P -50.170675027 Ry :3S 001: 3S -6.058044691 Ry 2.ATOM Se 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 1419.139 0.000 0.000 -1419.139 :1S 002: 1S -918.024962549 Ry :2S 002: 2S -117.290772088 Ry :2PP002: 2P* -105.138335511 Ry :2P 002: 2P -102.068958400 Ry :3S 002: 3S -14.904153083 Ry :3PP002: 3P* -10.748857472 Ry :3P 002: 3P -10.317310025 Ry ------- FeSe.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.827227 0.000000 14883.054402 14888.881630 :RTO002: 2 54.267893 0.000000 39112.289467 39166.557360 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 6.6152176 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0453296 :NTO002: TOTAL CHARGE IN SPHERE 2 = 31.6457102 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 120.00000 119.99730 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 6.6186701 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0442064 :OTO002: TOTAL CHARGE IN SPHERE 2 = 31.6464586 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 120.00000 120.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0007855 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0006772 :DIS : CHARGE DISTANCE ( 0.0007855 for atom 1 spin 1) 0.0007314 :BIG check (qbig,qrms,qtot) 0.262D-03 0.519D-03 0.731D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 8.77583 DISTAN 0.0000928 :CHARG: CLM CHARGE TOTAL 3.20592 DISTAN 0.0001597 :REDuction and DMIX in Broyd: 1.0985 0.2000 :INFO : Dynamic rescale 0.417D+01 :INFO : Number of Memory Steps 8 Skipping 253 :INFO : Reduction 1.0307 Expected 0.0178 Next 0.0159 All 1.0437 :INFO : Bounds 0.472D-01 0.200D+00 0.628D+01 0.472D-01 :DIRM : MEMORY 8/8 RESCALE 4.166 RED 1.031 PRED 0.018 NEXT 0.016 :INFO : DMIXM and Projections 0.472D-01 0.159D-01 :DIRP : |BROYD|= 0.856D-05 |PRATT|= 0.105D-03 ANGLE= 121.1 DEGREES :DIRB : |BROYD|= 0.314D-04 |PRATT|= 0.459D-03 ANGLE= 125.0 DEGREES MSEC1 MIXING SCHEME WITH 0.047 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 6.6186705 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0442050 :CTO002: TOTAL CHARGE IN SPHERE 2 = 31.6464597 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 120.00000 120.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14812.660385 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 371.346 0.000 0.000 371.346 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 371.346 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 371.346000000 partial forces ------- FeSe.scf0 -------- --------- :ITE778:778. ITERATION --------- :NATO : 2 INDEPENDEND AND 4 TOTAL ATOMS IN UNITCELL SUBSTANCE: FeSe LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.12881 7.12881 10.43450 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 530.28024 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 80 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.31303E+00 :EFG001: EFG = 0.44248 *10**21 V / m**2 V20 TOT/SRF= 0.38320 -0.05170 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.22124 0.00000 0.00000 -0.22124 0.00000 0.00000 0.00000 -0.22124 0.00000 0.00000 -0.22124 0.00000 0.00000 0.00000 0.44248 0.00000 0.00000 0.44248 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 Se VCOUL-ZERO = 0.13083E+00 :EFG002: EFG = -4.14427 *10**21 V / m**2 V20 TOT/SRF= -3.58905 0.01030 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 2.07214 0.00000 0.00000 2.07214 0.00000 0.00000 0.00000 2.07214 0.00000 0.00000 2.07214 0.00000 0.00000 0.00000 -4.14427 0.00000 0.00000 -4.14427 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 1790.502 0.000 0.000 1790.502 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.5502064E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.5502064E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4437552E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4437552E-03 :DEN : DENSITY INTEGRALS = -6223.953624 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.66008 0.65275 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.42788 -0.66008 -0.76780 v5,v5c,v5x 0.17345 0.65275 -0.47930 :VZERY:v0,v0c,v0x -0.69295 0.00000 -0.69295 v5,v5c,v5x -0.69295 0.00000 -0.69295 :VZERX:v0,v0c,v0x 0.07554 0.75349 -0.67795 v5,v5c,v5x 0.07554 0.75349 -0.67795 ------- FeSe.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5675 E(BOTTOM)= -3.605 E(TOP)= -3.530 LOCAL ORBITAL :E2_0001: E( 2)= 0.2350 E(BOTTOM)= -0.010 E(TOP)= 0.480 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Se :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= 0.3000 APW+lo :E2_0002: E( 2)= -3.1250 E(BOTTOM)= -3.160 E(TOP)= -3.090 LOCAL ORBITAL :E0_0002: E( 0)= -1.0100 E(BOTTOM)= -1.550 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 551LOs: 54 RKM= 7.99 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5718164 -3.5718164 -3.5633483 -3.5633483 -3.5598221 :EIG00006: -3.5579424 -3.1217015 -3.1216421 -3.1211875 -3.1211665 :EIG00011: -3.1207825 -3.1207825 -3.1207346 -3.1207346 -3.1200732 :EIG00016: -3.1200299 -0.6606209 -0.5691917 -0.0392211 0.0778572 :EIG00021: 0.0945612 0.0945612 0.1500749 0.1592400 0.1592400 :EIG00026: 0.2833326 0.2863087 0.3280474 0.3439416 0.3439416 :EIG00031: 0.3771232 0.4276148 0.5276679 0.5276679 0.5881670 :EIG00036: 0.7357392 0.7979000 0.8920488 0.8920488 0.9149581 :EIG00041: 1.2867799 1.3449000 1.3578518 1.3700391 1.3755054 :EIG00046: 1.3788613 1.3788613 1.4300845 1.4678695 1.4678695 :EIG00051: 1.5871711 1.5871711 1.6774012 1.7093843 1.8902768 :EIG00056: 1.9660821 ******************************************************** :KPT : NUMBER OF K-POINTS: 819 ------- FeSe.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00022: 22 0.081895 0.146793 2.00000000 :BAN00023: 23 0.100251 0.157392 2.00000000 :BAN00024: 24 0.121022 0.179172 2.00000000 :BAN00025: 25 0.156238 0.239559 2.00000000 :BAN00026: 26 0.200973 0.287117 2.00000000 :BAN00027: 27 0.222047 0.299791 2.00000000 :BAN00028: 28 0.224199 0.328047 2.00000000 :BAN00029: 29 0.267765 0.357905 1.92514259 :BAN00030: 30 0.267765 0.357905 1.86144371 :BAN00031: 31 0.305212 0.453700 0.11767676 :BAN00032: 32 0.305477 0.454939 0.09573694 :BAN00033: 33 0.391932 0.527668 0.00000000 :BAN00034: 34 0.391932 0.527668 0.00000000 :BAN00035: 35 0.588167 0.851621 0.00000000 :BAN00036: 36 0.694947 0.862285 0.00000000 :BAN00037: 37 0.771281 0.970580 0.00000000 Energy to separate low and high energystates: -0.08922 :NLDA : NUMBER OF ELECTRONS = 60.000 :FLDA : F E R M I - ENERGY = 0.82852 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 60.000 :FER : F E R M I - ENERGY = 0.42218 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.046269 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3853 6.4400 6.1767 0.0345 2.1287 4.3113 0.0000 1.3612 1.2248 1.2399 2.3508 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0625 -0.6212 6.0476 -3.5349 0.0565 -0.6156 0.0065 -0.7517 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3228 0.0521 0.3923 0.1026 6.1203 0.2520 0.0281 0.1455 :VZZ001: EFG INSIDE SPHERE 1 = 0.506958 UP TO R = 2.38000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.646103 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.4031 2.186610.0434 0.0107 0.7441 1.4424 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: 1.2989 -0.5904 0.0148 -0.6846 9.9819 -3.1209 0.0002 -2.7258 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.1042 0.0793 2.1718 0.0998 0.0615 0.2120 0.0105 0.2507 :VZZ002: EFG INSIDE SPHERE 2 = -4.159778 UP TO R = 2.11000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 60.000000 :SUM : SUM OF EIGENVALUES = -103.144537108 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.0270769806 = 26.159768748 sum_i Sigma_oo(i)*n(i)/2= 81.8275324523 *n/2= 81.830910788 :EORB -0.706150606974 ------- FeSe.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.460903054 Ry :2S 001: 2S -59.386029245 Ry :2PP001: 2P* -51.088083308 Ry :2P 001: 2P -50.170675036 Ry :3S 001: 3S -6.058045555 Ry 2.ATOM Se 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 1419.149 0.000 0.000 -1419.149 :1S 002: 1S -918.024961240 Ry :2S 002: 2S -117.290770949 Ry :2PP002: 2P* -105.138334349 Ry :2P 002: 2P -102.068957241 Ry :3S 002: 3S -14.904152070 Ry :3PP002: 3P* -10.748856460 Ry :3P 002: 3P -10.317309016 Ry ------- FeSe.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.827238 0.000000 14883.054378 14888.881616 :RTO002: 2 54.267885 0.000000 39112.289472 39166.557357 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 6.6152129 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0453364 :NTO002: TOTAL CHARGE IN SPHERE 2 = 31.6457057 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 120.00000 119.99730 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 6.6186705 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0442050 :OTO002: TOTAL CHARGE IN SPHERE 2 = 31.6464597 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 120.00000 120.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0007913 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0006821 :DIS : CHARGE DISTANCE ( 0.0007913 for atom 1 spin 1) 0.0007367 :BIG check (qbig,qrms,qtot) 0.264D-03 0.522D-03 0.737D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 8.77584 DISTAN 0.0000934 :CHARG: CLM CHARGE TOTAL 3.20592 DISTAN 0.0001608 :REDuction and DMIX in Broyd: 1.0985 0.2000 :INFO : Dynamic rescale 0.409D+01 :INFO : Number of Memory Steps 8 Skipping 254 :INFO : Reduction 1.0071 Expected 0.0159 Next 0.0145 All 1.0068 :INFO : Bounds 0.469D-01 0.200D+00 0.689D+01 0.469D-01 :DIRM : MEMORY 8/8 RESCALE 4.094 RED 1.007 PRED 0.016 NEXT 0.015 :INFO : DMIXM and Projections 0.469D-01 0.145D-01 :DIRP : |BROYD|= 0.181D-04 |PRATT|= 0.103D-03 ANGLE= 125.9 DEGREES :DIRB : |BROYD|= 0.738D-04 |PRATT|= 0.459D-03 ANGLE= 125.3 DEGREES MSEC1 MIXING SCHEME WITH 0.047 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 6.6186715 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0442018 :CTO002: TOTAL CHARGE IN SPHERE 2 = 31.6464624 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 120.00000 120.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14812.660387 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 371.353 0.000 0.000 371.353 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 371.353 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 371.353000000 partial forces ------- FeSe.scf0 -------- --------- :ITE779:779. ITERATION --------- :NATO : 2 INDEPENDEND AND 4 TOTAL ATOMS IN UNITCELL SUBSTANCE: FeSe LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.12881 7.12881 10.43450 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 530.28024 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 80 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.31303E+00 :EFG001: EFG = 0.44247 *10**21 V / m**2 V20 TOT/SRF= 0.38319 -0.05171 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.22123 0.00000 0.00000 -0.22123 0.00000 0.00000 0.00000 -0.22123 0.00000 0.00000 -0.22123 0.00000 0.00000 0.00000 0.44247 0.00000 0.00000 0.44247 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 Se VCOUL-ZERO = 0.13083E+00 :EFG002: EFG = -4.14464 *10**21 V / m**2 V20 TOT/SRF= -3.58937 0.01030 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 2.07232 0.00000 0.00000 2.07232 0.00000 0.00000 0.00000 2.07232 0.00000 0.00000 2.07232 0.00000 0.00000 0.00000 -4.14464 0.00000 0.00000 -4.14464 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 1790.541 0.000 0.000 1790.541 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.5501956E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.5501956E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4437551E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4437551E-03 :DEN : DENSITY INTEGRALS = -6223.953714 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.66009 0.65275 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.42789 -0.66009 -0.76780 v5,v5c,v5x 0.17345 0.65275 -0.47930 :VZERY:v0,v0c,v0x -0.69295 0.00000 -0.69295 v5,v5c,v5x -0.69295 0.00000 -0.69295 :VZERX:v0,v0c,v0x 0.07554 0.75349 -0.67795 v5,v5c,v5x 0.07554 0.75349 -0.67795 ------- FeSe.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5675 E(BOTTOM)= -3.605 E(TOP)= -3.530 LOCAL ORBITAL :E2_0001: E( 2)= 0.2350 E(BOTTOM)= -0.010 E(TOP)= 0.480 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Se :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= 0.3000 APW+lo :E2_0002: E( 2)= -3.1250 E(BOTTOM)= -3.160 E(TOP)= -3.090 LOCAL ORBITAL :E0_0002: E( 0)= -1.0100 E(BOTTOM)= -1.550 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 551LOs: 54 RKM= 7.99 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5718183 -3.5718183 -3.5633502 -3.5633502 -3.5598242 :EIG00006: -3.5579445 -3.1216993 -3.1216399 -3.1211853 -3.1211643 :EIG00011: -3.1207802 -3.1207802 -3.1207323 -3.1207323 -3.1200709 :EIG00016: -3.1200276 -0.6606203 -0.5691909 -0.0392213 0.0778560 :EIG00021: 0.0945603 0.0945603 0.1500728 0.1592399 0.1592399 :EIG00026: 0.2833309 0.2863076 0.3280453 0.3439402 0.3439402 :EIG00031: 0.3771212 0.4276156 0.5276679 0.5276679 0.5881670 :EIG00036: 0.7357385 0.7978996 0.8920485 0.8920485 0.9149582 :EIG00041: 1.2867805 1.3449003 1.3578524 1.3700397 1.3755054 :EIG00046: 1.3788602 1.3788602 1.4300847 1.4678703 1.4678703 :EIG00051: 1.5871719 1.5871719 1.6774014 1.7093840 1.8902771 :EIG00056: 1.9660820 ******************************************************** :KPT : NUMBER OF K-POINTS: 819 ------- FeSe.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00022: 22 0.081894 0.146793 2.00000000 :BAN00023: 23 0.100250 0.157390 2.00000000 :BAN00024: 24 0.121021 0.179171 2.00000000 :BAN00025: 25 0.156238 0.239557 2.00000000 :BAN00026: 26 0.200972 0.287115 2.00000000 :BAN00027: 27 0.222045 0.299790 2.00000000 :BAN00028: 28 0.224197 0.328045 2.00000000 :BAN00029: 29 0.267763 0.357904 1.92514194 :BAN00030: 30 0.267763 0.357904 1.86144644 :BAN00031: 31 0.305210 0.453699 0.11767565 :BAN00032: 32 0.305475 0.454939 0.09573596 :BAN00033: 33 0.391931 0.527668 0.00000000 :BAN00034: 34 0.391931 0.527668 0.00000000 :BAN00035: 35 0.588167 0.851621 0.00000000 :BAN00036: 36 0.694947 0.862285 0.00000000 :BAN00037: 37 0.771281 0.970580 0.00000000 Energy to separate low and high energystates: -0.08922 :NLDA : NUMBER OF ELECTRONS = 60.000 :FLDA : F E R M I - ENERGY = 0.82852 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 60.000 :FER : F E R M I - ENERGY = 0.42218 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.046285 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3853 6.4400 6.1768 0.0345 2.1287 4.3113 0.0000 1.3612 1.2248 1.2399 2.3508 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0625 -0.6212 6.0476 -3.5349 0.0565 -0.6156 0.0065 -0.7517 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3228 0.0521 0.3923 0.1026 6.1203 0.2520 0.0281 0.1455 :VZZ001: EFG INSIDE SPHERE 1 = 0.506857 UP TO R = 2.38000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.646093 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.4031 2.186610.0434 0.0107 0.7441 1.4424 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: 1.2989 -0.5904 0.0148 -0.6846 9.9819 -3.1209 0.0002 -2.7258 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.1042 0.0793 2.1718 0.0998 0.0615 0.2120 0.0105 0.2507 :VZZ002: EFG INSIDE SPHERE 2 = -4.159652 UP TO R = 2.11000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 60.000000 :SUM : SUM OF EIGENVALUES = -103.144537257 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.0270769806 = 26.159768748 sum_i Sigma_oo(i)*n(i)/2= 81.8275324523 *n/2= 81.830910788 :EORB -0.706150606974 ------- FeSe.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.460902036 Ry :2S 001: 2S -59.386029160 Ry :2PP001: 2P* -51.088083078 Ry :2P 001: 2P -50.170674820 Ry :3S 001: 3S -6.058047466 Ry 2.ATOM Se 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 1419.173 0.000 0.000 -1419.173 :1S 002: 1S -918.024958469 Ry :2S 002: 2S -117.290768502 Ry :2PP002: 2P* -105.138331860 Ry :2P 002: 2P -102.068954758 Ry :3S 002: 3S -14.904149769 Ry :3PP002: 3P* -10.748854163 Ry :3P 002: 3P -10.317306723 Ry ------- FeSe.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.827260 0.000000 14883.054323 14888.881584 :RTO002: 2 54.267868 0.000000 39112.289482 39166.557350 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 6.6152021 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0453519 :NTO002: TOTAL CHARGE IN SPHERE 2 = 31.6456956 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 120.00000 119.99730 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 6.6186715 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0442018 :OTO002: TOTAL CHARGE IN SPHERE 2 = 31.6464624 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 120.00000 120.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0008046 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0006934 :DIS : CHARGE DISTANCE ( 0.0008046 for atom 1 spin 1) 0.0007490 :BIG check (qbig,qrms,qtot) 0.268D-03 0.531D-03 0.749D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 8.77585 DISTAN 0.0000950 :CHARG: CLM CHARGE TOTAL 3.20592 DISTAN 0.0001633 :REDuction and DMIX in Broyd: 1.0985 0.2000 :INFO : Dynamic rescale 0.403D+01 :INFO : Number of Memory Steps 8 Skipping 255 :INFO : Reduction 1.0162 Expected 0.0145 Next 0.0142 All 1.0157 :INFO : Bounds 0.461D-01 0.200D+00 0.702D+01 0.461D-01 :DIRM : MEMORY 8/8 RESCALE 4.026 RED 1.016 PRED 0.015 NEXT 0.014 :INFO : DMIXM and Projections 0.461D-01 0.142D-01 :DIRP : |BROYD|= 0.126D-05 |PRATT|= 0.102D-03 ANGLE= 83.7 DEGREES :DIRB : |BROYD|= 0.276D-05 |PRATT|= 0.458D-03 ANGLE= 70.3 DEGREES MSEC1 MIXING SCHEME WITH 0.046 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 6.6186715 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0442019 :CTO002: TOTAL CHARGE IN SPHERE 2 = 31.6464624 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 120.00000 120.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14812.660390 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 371.368 0.000 0.000 371.368 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 0.000 371.368 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 371.368000000 partial forces ------- FeSe.scf0 -------- --------- :ITE780:780. ITERATION --------- :NATO : 2 INDEPENDEND AND 4 TOTAL ATOMS IN UNITCELL SUBSTANCE: FeSe LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.12881 7.12881 10.43450 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 530.28024 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 80 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.31303E+00 :EFG001: EFG = 0.44247 *10**21 V / m**2 V20 TOT/SRF= 0.38319 -0.05171 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.22124 0.00000 0.00000 -0.22124 0.00000 0.00000 0.00000 -0.22124 0.00000 0.00000 -0.22124 0.00000 0.00000 0.00000 0.44247 0.00000 0.00000 0.44247 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 Se VCOUL-ZERO = 0.13083E+00 :EFG002: EFG = -4.14462 *10**21 V / m**2 V20 TOT/SRF= -3.58934 0.01030 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 2.07231 0.00000 0.00000 2.07231 0.00000 0.00000 0.00000 2.07231 0.00000 0.00000 2.07231 0.00000 0.00000 0.00000 -4.14462 0.00000 0.00000 -4.14462 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 1790.541 0.000 0.000 1790.541 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.5501962E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.5501962E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4437549E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4437549E-03 :DEN : DENSITY INTEGRALS = -6223.953710 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.66009 0.65275 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.42789 -0.66009 -0.76780 v5,v5c,v5x 0.17345 0.65275 -0.47930 :VZERY:v0,v0c,v0x -0.69295 0.00000 -0.69295 v5,v5c,v5x -0.69295 0.00000 -0.69295 :VZERX:v0,v0c,v0x 0.07554 0.75349 -0.67795 v5,v5c,v5x 0.07554 0.75349 -0.67795 ------- FeSe.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5675 E(BOTTOM)= -3.605 E(TOP)= -3.530 LOCAL ORBITAL :E2_0001: E( 2)= 0.2350 E(BOTTOM)= -0.010 E(TOP)= 0.480 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Se :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= 0.3000 APW+lo :E2_0002: E( 2)= -3.1250 E(BOTTOM)= -3.160 E(TOP)= -3.090 LOCAL ORBITAL :E0_0002: E( 0)= -1.0100 E(BOTTOM)= -1.550 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 551LOs: 54 RKM= 7.99 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5718183 -3.5718183 -3.5633501 -3.5633501 -3.5598241 :EIG00006: -3.5579444 -3.1216994 -3.1216400 -3.1211854 -3.1211643 :EIG00011: -3.1207803 -3.1207803 -3.1207324 -3.1207324 -3.1200710 :EIG00016: -3.1200277 -0.6606203 -0.5691909 -0.0392213 0.0778561 :EIG00021: 0.0945603 0.0945603 0.1500728 0.1592399 0.1592399 :EIG00026: 0.2833309 0.2863076 0.3280454 0.3439402 0.3439402 :EIG00031: 0.3771213 0.4276156 0.5276679 0.5276679 0.5881670 :EIG00036: 0.7357385 0.7978996 0.8920485 0.8920485 0.9149582 :EIG00041: 1.2867805 1.3449003 1.3578523 1.3700396 1.3755054 :EIG00046: 1.3788603 1.3788603 1.4300847 1.4678703 1.4678703 :EIG00051: 1.5871719 1.5871719 1.6774014 1.7093840 1.8902770 :EIG00056: 1.9660820 ******************************************************** :KPT : NUMBER OF K-POINTS: 819 ------- FeSe.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00022: 22 0.081894 0.146793 2.00000000 :BAN00023: 23 0.100250 0.157390 2.00000000 :BAN00024: 24 0.121021 0.179171 2.00000000 :BAN00025: 25 0.156238 0.239557 2.00000000 :BAN00026: 26 0.200972 0.287115 2.00000000 :BAN00027: 27 0.222045 0.299790 2.00000000 :BAN00028: 28 0.224197 0.328045 2.00000000 :BAN00029: 29 0.267763 0.357904 1.92514198 :BAN00030: 30 0.267763 0.357904 1.86144637 :BAN00031: 31 0.305210 0.453699 0.11767568 :BAN00032: 32 0.305475 0.454939 0.09573598 :BAN00033: 33 0.391931 0.527668 0.00000000 :BAN00034: 34 0.391931 0.527668 0.00000000 :BAN00035: 35 0.588167 0.851621 0.00000000 :BAN00036: 36 0.694947 0.862285 0.00000000 :BAN00037: 37 0.771281 0.970580 0.00000000 Energy to separate low and high energystates: -0.08922 :NLDA : NUMBER OF ELECTRONS = 60.000 :FLDA : F E R M I - ENERGY = 0.82852 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 60.000 :FER : F E R M I - ENERGY = 0.42218 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.046287 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3853 6.4400 6.1768 0.0345 2.1287 4.3113 0.0000 1.3612 1.2248 1.2399 2.3508 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0625 -0.6212 6.0476 -3.5349 0.0565 -0.6156 0.0065 -0.7517 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3228 0.0521 0.3923 0.1026 6.1203 0.2520 0.0281 0.1455 :VZZ001: EFG INSIDE SPHERE 1 = 0.506873 UP TO R = 2.38000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.646094 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.4031 2.186610.0434 0.0107 0.7441 1.4424 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: 1.2989 -0.5904 0.0148 -0.6846 9.9819 -3.1209 0.0002 -2.7258 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.1042 0.0793 2.1718 0.0998 0.0615 0.2120 0.0105 0.2507 :VZZ002: EFG INSIDE SPHERE 2 = -4.159654 UP TO R = 2.11000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 60.000005 :SUM : SUM OF EIGENVALUES = -103.144535538 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.0270769806 = 26.159768748 sum_i Sigma_oo(i)*n(i)/2= 81.8275324523 *n/2= 81.830910788 :EORB -0.706150606974 ------- FeSe.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.460902069 Ry :2S 001: 2S -59.386029151 Ry :2PP001: 2P* -51.088083076 Ry :2P 001: 2P -50.170674817 Ry :3S 001: 3S -6.058047409 Ry 2.ATOM Se 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 1419.172 0.000 0.000 -1419.172 :1S 002: 1S -918.024958607 Ry :2S 002: 2S -117.290768611 Ry :2PP002: 2P* -105.138331975 Ry :2P 002: 2P -102.068954872 Ry :3S 002: 3S -14.904149837 Ry :3PP002: 3P* -10.748854231 Ry :3P 002: 3P -10.317306789 Ry ------- FeSe.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.827259 0.000000 14883.054326 14888.881586 :RTO002: 2 54.267868 0.000000 39112.289482 39166.557350 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 6.6152030 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0453537 :NTO002: TOTAL CHARGE IN SPHERE 2 = 31.6456960 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 120.00000 119.99730 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 6.6186715 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0442019 :OTO002: TOTAL CHARGE IN SPHERE 2 = 31.6464624 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 120.00000 120.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0008059 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0006930 :DIS : CHARGE DISTANCE ( 0.0008059 for atom 1 spin 1) 0.0007494 :BIG check (qbig,qrms,qtot) 0.269D-03 0.531D-03 0.749D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 8.77585 DISTAN 0.0000952 :CHARG: CLM CHARGE TOTAL 3.20592 DISTAN 0.0001635 :REDuction and DMIX in Broyd: 1.0985 0.2000 :INFO : Dynamic rescale 0.396D+01 :INFO : Number of Memory Steps 8 Skipping 256 :INFO : Reduction 1.0015 Expected 0.0142 Next 0.0150 All 1.0009 :INFO : Bounds 0.461D-01 0.200D+00 0.668D+01 0.461D-01 :DIRM : MEMORY 8/8 RESCALE 3.961 RED 1.002 PRED 0.014 NEXT 0.015 :INFO : DMIXM and Projections 0.461D-01 0.150D-01 :DIRP : |BROYD|= 0.109D-04 |PRATT|= 0.100D-03 ANGLE= 101.4 DEGREES :DIRB : |BROYD|= 0.491D-04 |PRATT|= 0.458D-03 ANGLE= 117.5 DEGREES MSEC1 MIXING SCHEME WITH 0.046 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 6.6186758 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0442001 :CTO002: TOTAL CHARGE IN SPHERE 2 = 31.6464620 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 120.00000 120.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14812.660388 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 371.369 0.000 0.000 371.369 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 371.369 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 371.369000000 partial forces ------- FeSe.scf0 -------- --------- :ITE781:781. ITERATION --------- :NATO : 2 INDEPENDEND AND 4 TOTAL ATOMS IN UNITCELL SUBSTANCE: FeSe LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.12881 7.12881 10.43450 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 530.28024 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 80 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.31303E+00 :EFG001: EFG = 0.44217 *10**21 V / m**2 V20 TOT/SRF= 0.38293 -0.05171 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.22108 0.00000 0.00000 -0.22108 0.00000 0.00000 0.00000 -0.22108 0.00000 0.00000 -0.22108 0.00000 0.00000 0.00000 0.44217 0.00000 0.00000 0.44217 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 Se VCOUL-ZERO = 0.13083E+00 :EFG002: EFG = -4.14486 *10**21 V / m**2 V20 TOT/SRF= -3.58955 0.01030 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 2.07243 0.00000 0.00000 2.07243 0.00000 0.00000 0.00000 2.07243 0.00000 0.00000 2.07243 0.00000 0.00000 0.00000 -4.14486 0.00000 0.00000 -4.14486 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 1790.569 0.000 0.000 1790.569 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.5501897E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.5501897E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4437538E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4437538E-03 :DEN : DENSITY INTEGRALS = -6223.953600 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.66009 0.65275 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.42789 -0.66009 -0.76780 v5,v5c,v5x 0.17345 0.65275 -0.47930 :VZERY:v0,v0c,v0x -0.69295 0.00000 -0.69295 v5,v5c,v5x -0.69295 0.00000 -0.69295 :VZERX:v0,v0c,v0x 0.07554 0.75349 -0.67795 v5,v5c,v5x 0.07554 0.75349 -0.67795 ------- FeSe.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5675 E(BOTTOM)= -3.605 E(TOP)= -3.530 LOCAL ORBITAL :E2_0001: E( 2)= 0.2350 E(BOTTOM)= -0.010 E(TOP)= 0.480 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Se :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= 0.3000 APW+lo :E2_0002: E( 2)= -3.1250 E(BOTTOM)= -3.160 E(TOP)= -3.090 LOCAL ORBITAL :E0_0002: E( 0)= -1.0100 E(BOTTOM)= -1.550 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 551LOs: 54 RKM= 7.99 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5718216 -3.5718216 -3.5633535 -3.5633535 -3.5598261 :EIG00006: -3.5579464 -3.1216989 -3.1216395 -3.1211849 -3.1211638 :EIG00011: -3.1207797 -3.1207797 -3.1207318 -3.1207318 -3.1200704 :EIG00016: -3.1200271 -0.6606203 -0.5691908 -0.0392217 0.0778544 :EIG00021: 0.0945592 0.0945592 0.1500701 0.1592394 0.1592394 :EIG00026: 0.2833293 0.2863063 0.3280421 0.3439385 0.3439385 :EIG00031: 0.3771180 0.4276155 0.5276670 0.5276670 0.5881669 :EIG00036: 0.7357374 0.7978992 0.8920482 0.8920482 0.9149582 :EIG00041: 1.2867805 1.3449004 1.3578524 1.3700395 1.3755053 :EIG00046: 1.3788598 1.3788598 1.4300848 1.4678704 1.4678704 :EIG00051: 1.5871720 1.5871720 1.6774016 1.7093838 1.8902771 :EIG00056: 1.9660812 ******************************************************** :KPT : NUMBER OF K-POINTS: 819 ------- FeSe.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00022: 22 0.081893 0.146792 2.00000000 :BAN00023: 23 0.100249 0.157388 2.00000000 :BAN00024: 24 0.121020 0.179171 2.00000000 :BAN00025: 25 0.156238 0.239554 2.00000000 :BAN00026: 26 0.200970 0.287113 2.00000000 :BAN00027: 27 0.222043 0.299789 2.00000000 :BAN00028: 28 0.224196 0.328042 2.00000000 :BAN00029: 29 0.267761 0.357902 1.92514030 :BAN00030: 30 0.267761 0.357902 1.86144865 :BAN00031: 31 0.305208 0.453698 0.11767526 :BAN00032: 32 0.305473 0.454938 0.09573579 :BAN00033: 33 0.391928 0.527667 0.00000000 :BAN00034: 34 0.391928 0.527667 0.00000000 :BAN00035: 35 0.588167 0.851620 0.00000000 :BAN00036: 36 0.694947 0.862285 0.00000000 :BAN00037: 37 0.771280 0.970579 0.00000000 Energy to separate low and high energystates: -0.08922 :NLDA : NUMBER OF ELECTRONS = 60.000 :FLDA : F E R M I - ENERGY = 0.82852 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 60.000 :FER : F E R M I - ENERGY = 0.42218 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.046298 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3853 6.4400 6.1768 0.0345 2.1287 4.3113 0.0000 1.3612 1.2248 1.2399 2.3508 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0625 -0.6212 6.0476 -3.5349 0.0565 -0.6156 0.0065 -0.7517 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3228 0.0521 0.3923 0.1026 6.1203 0.2520 0.0281 0.1455 :VZZ001: EFG INSIDE SPHERE 1 = 0.507242 UP TO R = 2.38000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.646087 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.4031 2.186610.0434 0.0107 0.7441 1.4424 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: 1.2989 -0.5904 0.0148 -0.6846 9.9819 -3.1209 0.0002 -2.7258 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.1042 0.0793 2.1718 0.0998 0.0615 0.2120 0.0105 0.2507 :VZZ002: EFG INSIDE SPHERE 2 = -4.159533 UP TO R = 2.11000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 60.000000 :SUM : SUM OF EIGENVALUES = -103.144594624 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.0270769806 = 26.159768748 sum_i Sigma_oo(i)*n(i)/2= 81.8275324523 *n/2= 81.830910788 :EORB -0.706150606974 ------- FeSe.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.460905736 Ry :2S 001: 2S -59.386032997 Ry :2PP001: 2P* -51.088086914 Ry :2P 001: 2P -50.170678655 Ry :3S 001: 3S -6.058050424 Ry 2.ATOM Se 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 1419.190 0.000 0.000 -1419.190 :1S 002: 1S -918.024957266 Ry :2S 002: 2S -117.290767531 Ry :2PP002: 2P* -105.138330846 Ry :2P 002: 2P -102.068953751 Ry :3S 002: 3S -14.904149290 Ry :3PP002: 3P* -10.748853684 Ry :3P 002: 3P -10.317306252 Ry ------- FeSe.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.827265 0.000000 14883.054331 14888.881596 :RTO002: 2 54.267872 0.000000 39112.289468 39166.557339 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 6.6151880 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0453652 :NTO002: TOTAL CHARGE IN SPHERE 2 = 31.6456893 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 120.00000 119.99730 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 6.6186758 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0442001 :OTO002: TOTAL CHARGE IN SPHERE 2 = 31.6464620 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 120.00000 120.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0008152 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0006985 :DIS : CHARGE DISTANCE ( 0.0008152 for atom 1 spin 1) 0.0007569 :BIG check (qbig,qrms,qtot) 0.272D-03 0.537D-03 0.757D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 8.77585 DISTAN 0.0000957 :CHARG: CLM CHARGE TOTAL 3.20592 DISTAN 0.0001654 :REDuction and DMIX in Broyd: 1.0985 0.2000 :INFO : Dynamic rescale 0.417D+01 :INFO : Number of Memory Steps 8 Skipping 257 :INFO : Reduction 1.0083 Expected 0.0150 Next 0.2164 All 1.0115 :INFO : Bounds 0.456D-01 0.200D+00 0.462D+00 0.456D-01 :DIRM : MEMORY 8/8 RESCALE 4.166 RED 1.008 PRED 0.015 NEXT 0.216 :INFO : DMIXM and Projections 0.456D-01 0.216D+00 :DIRP : |BROYD|= 0.110D-02 |PRATT|= 0.105D-03 ANGLE= 55.6 DEGREES :DIRB : |BROYD|= 0.444D-02 |PRATT|= 0.459D-03 ANGLE= 54.4 DEGREES MSEC1 MIXING SCHEME WITH 0.046 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 6.6186009 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0443886 :CTO002: TOTAL CHARGE IN SPHERE 2 = 31.6463109 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 120.00000 120.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14812.660393 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 371.379 0.000 0.000 371.379 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 371.379 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 371.379000000 partial forces ------- FeSe.scf0 -------- --------- :ITE782:782. ITERATION --------- :NATO : 2 INDEPENDEND AND 4 TOTAL ATOMS IN UNITCELL SUBSTANCE: FeSe LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.12881 7.12881 10.43450 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 530.28024 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 80 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.31314E+00 :EFG001: EFG = 0.44279 *10**21 V / m**2 V20 TOT/SRF= 0.38346 -0.05142 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.22139 0.00000 0.00000 -0.22139 0.00000 0.00000 0.00000 -0.22139 0.00000 0.00000 -0.22139 0.00000 0.00000 0.00000 0.44279 0.00000 0.00000 0.44279 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 Se VCOUL-ZERO = 0.13077E+00 :EFG002: EFG = -4.12193 *10**21 V / m**2 V20 TOT/SRF= -3.56970 0.01029 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 2.06096 0.00000 0.00000 2.06096 0.00000 0.00000 0.00000 2.06096 0.00000 0.00000 2.06096 0.00000 0.00000 0.00000 -4.12193 0.00000 0.00000 -4.12193 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 1788.611 0.000 0.000 1788.611 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.5508560E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.5508560E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4437675E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4437675E-03 :DEN : DENSITY INTEGRALS = -6223.949376 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.65984 0.65260 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.42764 -0.65984 -0.76780 v5,v5c,v5x 0.17331 0.65260 -0.47928 :VZERY:v0,v0c,v0x -0.69295 0.00000 -0.69295 v5,v5c,v5x -0.69295 0.00000 -0.69295 :VZERX:v0,v0c,v0x 0.07552 0.75350 -0.67798 v5,v5c,v5x 0.07552 0.75350 -0.67798 ------- FeSe.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5675 E(BOTTOM)= -3.605 E(TOP)= -3.530 LOCAL ORBITAL :E2_0001: E( 2)= 0.2350 E(BOTTOM)= -0.010 E(TOP)= 0.480 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Se :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= 0.3000 APW+lo :E2_0002: E( 2)= -3.1250 E(BOTTOM)= -3.160 E(TOP)= -3.090 LOCAL ORBITAL :E0_0002: E( 0)= -1.0100 E(BOTTOM)= -1.550 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 551LOs: 54 RKM= 7.99 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5717036 -3.5717036 -3.5632355 -3.5632355 -3.5596962 :EIG00006: -3.5578164 -3.1218200 -3.1217606 -3.1213055 -3.1212844 :EIG00011: -3.1209050 -3.1209050 -3.1208572 -3.1208572 -3.1201979 :EIG00016: -3.1201546 -0.6606536 -0.5692383 -0.0392087 0.0779260 :EIG00021: 0.0946172 0.0946172 0.1501958 0.1592478 0.1592478 :EIG00026: 0.2834315 0.2863765 0.3281687 0.3440295 0.3440295 :EIG00031: 0.3772365 0.4275741 0.5276720 0.5276720 0.5881657 :EIG00036: 0.7357755 0.7979233 0.8920673 0.8920673 0.9149561 :EIG00041: 1.2867457 1.3448793 1.3578209 1.3700083 1.3755051 :EIG00046: 1.3789181 1.3789181 1.4300719 1.4678277 1.4678277 :EIG00051: 1.5871271 1.5871271 1.6773892 1.7093987 1.8902588 :EIG00056: 1.9660921 ******************************************************** :KPT : NUMBER OF K-POINTS: 819 ------- FeSe.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00022: 22 0.081940 0.146800 2.00000000 :BAN00023: 23 0.100311 0.157512 2.00000000 :BAN00024: 24 0.121074 0.179198 2.00000000 :BAN00025: 25 0.156243 0.239675 2.00000000 :BAN00026: 26 0.201074 0.287219 2.00000000 :BAN00027: 27 0.222146 0.299835 2.00000000 :BAN00028: 28 0.224307 0.328169 2.00000000 :BAN00029: 29 0.267881 0.357990 1.92517899 :BAN00030: 30 0.267881 0.357990 1.86128766 :BAN00031: 31 0.305330 0.453726 0.11773674 :BAN00032: 32 0.305595 0.454964 0.09579397 :BAN00033: 33 0.392025 0.527672 0.00000000 :BAN00034: 34 0.392025 0.527672 0.00000000 :BAN00035: 35 0.588166 0.851636 0.00000000 :BAN00036: 36 0.694957 0.862276 0.00000000 :BAN00037: 37 0.771278 0.970594 0.00000000 Energy to separate low and high energystates: -0.08921 :NLDA : NUMBER OF ELECTRONS = 60.000 :FLDA : F E R M I - ENERGY = 0.82861 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 60.000 :FER : F E R M I - ENERGY = 0.42227 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.045381 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3852 6.4399 6.1760 0.0345 2.1287 4.3112 0.0000 1.3611 1.2246 1.2399 2.3504 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0625 -0.6212 6.0476 -3.5348 0.0565 -0.6157 0.0065 -0.7518 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3228 0.0521 0.3923 0.1026 6.1195 0.2522 0.0281 0.1455 :VZZ001: EFG INSIDE SPHERE 1 = 0.513251 UP TO R = 2.38000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.646678 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.4031 2.187110.0434 0.0107 0.7443 1.4428 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: 1.2990 -0.5904 0.0147 -0.6847 9.9819 -3.1210 0.0002 -2.7260 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.1041 0.0793 2.1724 0.0998 0.0615 0.2121 0.0105 0.2508 :VZZ002: EFG INSIDE SPHERE 2 = -4.166819 UP TO R = 2.11000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 60.000000 :SUM : SUM OF EIGENVALUES = -103.144279450 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.0270769806 = 26.159768748 sum_i Sigma_oo(i)*n(i)/2= 81.8275324523 *n/2= 81.830910788 :EORB -0.706150606974 ------- FeSe.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.460945533 Ry :2S 001: 2S -59.386019907 Ry :2PP001: 2P* -51.088081834 Ry :2P 001: 2P -50.170672852 Ry :3S 001: 3S -6.057930622 Ry 2.ATOM Se 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 1418.010 0.000 0.000 -1418.010 :1S 002: 1S -918.025109081 Ry :2S 002: 2S -117.290900114 Ry :2PP002: 2P* -105.138465812 Ry :2P 002: 2P -102.069088384 Ry :3S 002: 3S -14.904275827 Ry :3PP002: 3P* -10.748980046 Ry :3P 002: 3P -10.317432490 Ry ------- FeSe.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.826004 0.000000 14883.057414 14888.883418 :RTO002: 2 54.268830 0.000000 39112.288729 39166.557559 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 6.6158408 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0444477 :NTO002: TOTAL CHARGE IN SPHERE 2 = 31.6462804 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 120.00000 119.99730 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 6.6186009 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0443886 :OTO002: TOTAL CHARGE IN SPHERE 2 = 31.6463109 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 120.00000 120.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0001390 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000728 :DIS : CHARGE DISTANCE ( 0.0001390 for atom 1 spin 1) 0.0001059 :BIG check (qbig,qrms,qtot) 0.463D-04 0.785D-04 0.106D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 8.77540 DISTAN 0.0000373 :CHARG: CLM CHARGE TOTAL 3.20592 DISTAN 0.0000320 :REDuction and DMIX in Broyd: 1.0998 0.2000 :INFO : Dynamic rescale 0.397D+01 :INFO : Number of Memory Steps 8 Skipping 258 :INFO : Reduction 0.3075 Expected 0.2164 Next 0.9708 All 0.2067 :INFO : Bounds 0.912D-01 0.200D+00 0.103D+00 0.912D-01 :DIRM : MEMORY 8/8 RESCALE 3.967 RED 0.308 PRED 0.216 NEXT 0.971 :INFO : DMIXM and Projections 0.912D-01 0.971D+00 :DIRP : |BROYD|= 0.574D-04 |PRATT|= 0.776D-04 ANGLE= 24.3 DEGREES :DIRB : |BROYD|= 0.235D-03 |PRATT|= 0.189D-03 ANGLE= 34.2 DEGREES MSEC1 MIXING SCHEME WITH 0.091 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 6.6185957 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0443967 :CTO002: TOTAL CHARGE IN SPHERE 2 = 31.6463054 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 120.00000 120.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14812.660191 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 370.601 0.000 0.000 370.601 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 370.601 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 370.601000000 partial forces ------- FeSe.scf0 -------- --------- :ITE783:783. ITERATION --------- :NATO : 2 INDEPENDEND AND 4 TOTAL ATOMS IN UNITCELL SUBSTANCE: FeSe LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.12881 7.12881 10.43450 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 530.28024 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 80 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.31314E+00 :EFG001: EFG = 0.44144 *10**21 V / m**2 V20 TOT/SRF= 0.38230 -0.05143 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.22072 0.00000 0.00000 -0.22072 0.00000 0.00000 0.00000 -0.22072 0.00000 0.00000 -0.22072 0.00000 0.00000 0.00000 0.44144 0.00000 0.00000 0.44144 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 Se VCOUL-ZERO = 0.13077E+00 :EFG002: EFG = -4.12260 *10**21 V / m**2 V20 TOT/SRF= -3.57028 0.01030 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 2.06130 0.00000 0.00000 2.06130 0.00000 0.00000 0.00000 2.06130 0.00000 0.00000 2.06130 0.00000 0.00000 0.00000 -4.12260 0.00000 0.00000 -4.12260 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 1788.688 0.000 0.000 1788.688 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.5508423E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.5508423E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4437910E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4437910E-03 :DEN : DENSITY INTEGRALS = -6223.949826 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.65985 0.65260 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.42764 -0.65985 -0.76780 v5,v5c,v5x 0.17331 0.65260 -0.47928 :VZERY:v0,v0c,v0x -0.69295 0.00000 -0.69295 v5,v5c,v5x -0.69295 0.00000 -0.69295 :VZERX:v0,v0c,v0x 0.07552 0.75350 -0.67798 v5,v5c,v5x 0.07552 0.75350 -0.67798 ------- FeSe.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5675 E(BOTTOM)= -3.605 E(TOP)= -3.530 LOCAL ORBITAL :E2_0001: E( 2)= 0.2350 E(BOTTOM)= -0.010 E(TOP)= 0.480 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Se :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= 0.3000 APW+lo :E2_0002: E( 2)= -3.1250 E(BOTTOM)= -3.160 E(TOP)= -3.090 LOCAL ORBITAL :E0_0002: E( 0)= -1.0100 E(BOTTOM)= -1.550 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 551LOs: 54 RKM= 7.99 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5717027 -3.5717027 -3.5632346 -3.5632346 -3.5596883 :EIG00006: -3.5578085 -3.1218179 -3.1217585 -3.1213035 -3.1212824 :EIG00011: -3.1209028 -3.1209028 -3.1208550 -3.1208550 -3.1201956 :EIG00016: -3.1201523 -0.6606542 -0.5692390 -0.0392086 0.0779257 :EIG00021: 0.0946193 0.0946193 0.1501954 0.1592486 0.1592486 :EIG00026: 0.2834368 0.2863809 0.3281688 0.3440329 0.3440329 :EIG00031: 0.3772362 0.4275741 0.5276737 0.5276737 0.5881657 :EIG00036: 0.7357758 0.7979251 0.8920668 0.8920668 0.9149578 :EIG00041: 1.2867462 1.3448796 1.3578208 1.3700084 1.3755054 :EIG00046: 1.3789185 1.3789185 1.4300722 1.4678279 1.4678279 :EIG00051: 1.5871273 1.5871273 1.6773901 1.7093998 1.8902590 :EIG00056: 1.9660919 ******************************************************** :KPT : NUMBER OF K-POINTS: 819 ------- FeSe.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00022: 22 0.081942 0.146800 2.00000000 :BAN00023: 23 0.100313 0.157511 2.00000000 :BAN00024: 24 0.121075 0.179199 2.00000000 :BAN00025: 25 0.156244 0.239676 2.00000000 :BAN00026: 26 0.201077 0.287224 2.00000000 :BAN00027: 27 0.222147 0.299838 2.00000000 :BAN00028: 28 0.224310 0.328169 2.00000000 :BAN00029: 29 0.267885 0.357993 1.92517648 :BAN00030: 30 0.267885 0.357993 1.86128679 :BAN00031: 31 0.305335 0.453727 0.11773867 :BAN00032: 32 0.305600 0.454965 0.09579806 :BAN00033: 33 0.392028 0.527674 0.00000000 :BAN00034: 34 0.392028 0.527674 0.00000000 :BAN00035: 35 0.588166 0.851637 0.00000000 :BAN00036: 36 0.694958 0.862276 0.00000000 :BAN00037: 37 0.771278 0.970594 0.00000000 Energy to separate low and high energystates: -0.08921 :NLDA : NUMBER OF ELECTRONS = 60.000 :FLDA : F E R M I - ENERGY = 0.82861 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 60.000 :FER : F E R M I - ENERGY = 0.42203 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.046573 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3852 6.4397 6.1774 0.0345 2.1286 4.3111 0.0000 1.3606 1.2243 1.2416 2.3508 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0625 -0.6212 6.0476 -3.5348 0.0565 -0.6157 0.0065 -0.7518 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3227 0.0523 0.3921 0.1025 6.1209 0.2521 0.0281 0.1456 :VZZ001: EFG INSIDE SPHERE 1 = 0.570268 UP TO R = 2.38000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.646230 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.4031 2.186710.0434 0.0107 0.7441 1.4426 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: 1.2990 -0.5904 0.0147 -0.6847 9.9819 -3.1210 0.0002 -2.7260 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.1041 0.0794 2.1720 0.0998 0.0615 0.2123 0.0105 0.2508 :VZZ002: EFG INSIDE SPHERE 2 = -4.137966 UP TO R = 2.11000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 60.000000 :SUM : SUM OF EIGENVALUES = -103.143812019 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.0154306308 = 26.1581744648 sum_i Sigma_oo(i)*n(i)/2= 81.8175297561 *n/2= 81.8115004642 :EORB -0.705009323756 ------- FeSe.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.460938143 Ry :2S 001: 2S -59.386014640 Ry :2PP001: 2P* -51.088076288 Ry :2P 001: 2P -50.170667330 Ry :3S 001: 3S -6.057927314 Ry 2.ATOM Se 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 1418.065 0.000 0.000 -1418.065 :1S 002: 1S -918.025099471 Ry :2S 002: 2S -117.290892019 Ry :2PP002: 2P* -105.138457368 Ry :2P 002: 2P -102.069079989 Ry :3S 002: 3S -14.904273500 Ry :3PP002: 3P* -10.748977740 Ry :3P 002: 3P -10.317430298 Ry ------- FeSe.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.825597 0.000000 14883.057309 14888.882905 :RTO002: 2 54.270023 0.000000 39112.288632 39166.558655 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 6.6143531 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0456398 :NTO002: TOTAL CHARGE IN SPHERE 2 = 31.6458321 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 120.00000 119.99730 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 6.6185957 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0443967 :OTO002: TOTAL CHARGE IN SPHERE 2 = 31.6463054 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 120.00000 120.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0012432 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0004578 :DIS : CHARGE DISTANCE ( 0.0012432 for atom 1 spin 1) 0.0008505 :BIG check (qbig,qrms,qtot) 0.414D-03 0.662D-03 0.850D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 8.77542 DISTAN 0.0000655 :CHARG: CLM CHARGE TOTAL 3.20592 DISTAN 0.0002362 :REDuction and DMIX in Broyd: 1.0983 0.2000 :INFO : Dynamic rescale 0.409D+01 :INFO : Number of Memory Steps 8 Skipping 259 :INFO : Reduction 5.3729 Expected 0.9708 Next 0.1416 All 6.7486 :INFO : Bounds 0.456D-01 0.200D+00 0.706D+00 0.456D-01 :DIRM : MEMORY 8/8 RESCALE 4.087 RED 5.373 PRED 0.971 NEXT 0.142 :INFO : DMIXM and Projections 0.456D-01 0.142D+00 :DIRP : |BROYD|= 0.103D-03 |PRATT|= 0.702D-04 ANGLE= 117.3 DEGREES :DIRB : |BROYD|= 0.234D-03 |PRATT|= 0.642D-03 ANGLE= 92.7 DEGREES MSEC1 MIXING SCHEME WITH 0.046 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 6.6185888 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0444004 :CTO002: TOTAL CHARGE IN SPHERE 2 = 31.6463052 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 120.00000 120.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14812.658694 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 370.623 0.000 0.000 370.623 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 370.623 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 370.623000000 partial forces ------- FeSe.scf0 -------- --------- :ITE784:784. ITERATION --------- :NATO : 2 INDEPENDEND AND 4 TOTAL ATOMS IN UNITCELL SUBSTANCE: FeSe LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.12881 7.12881 10.43450 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 530.28024 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 80 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.31315E+00 :EFG001: EFG = 0.44191 *10**21 V / m**2 V20 TOT/SRF= 0.38271 -0.05141 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.22096 0.00000 0.00000 -0.22096 0.00000 0.00000 0.00000 -0.22096 0.00000 0.00000 -0.22096 0.00000 0.00000 0.00000 0.44191 0.00000 0.00000 0.44191 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 Se VCOUL-ZERO = 0.13077E+00 :EFG002: EFG = -4.12021 *10**21 V / m**2 V20 TOT/SRF= -3.56820 0.01030 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 2.06010 0.00000 0.00000 2.06010 0.00000 0.00000 0.00000 2.06010 0.00000 0.00000 2.06010 0.00000 0.00000 0.00000 -4.12021 0.00000 0.00000 -4.12021 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 1788.713 0.000 0.000 1788.713 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.5509023E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.5509023E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4437751E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4437751E-03 :DEN : DENSITY INTEGRALS = -6223.949675 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.65983 0.65259 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.42763 -0.65983 -0.76779 v5,v5c,v5x 0.17331 0.65259 -0.47928 :VZERY:v0,v0c,v0x -0.69295 0.00000 -0.69295 v5,v5c,v5x -0.69295 0.00000 -0.69295 :VZERX:v0,v0c,v0x 0.07552 0.75350 -0.67798 v5,v5c,v5x 0.07552 0.75350 -0.67798 ------- FeSe.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5675 E(BOTTOM)= -3.605 E(TOP)= -3.530 LOCAL ORBITAL :E2_0001: E( 2)= 0.2350 E(BOTTOM)= -0.010 E(TOP)= 0.480 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Se :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= 0.3000 APW+lo :E2_0002: E( 2)= -3.1250 E(BOTTOM)= -3.160 E(TOP)= -3.090 LOCAL ORBITAL :E0_0002: E( 0)= -1.0100 E(BOTTOM)= -1.550 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 551LOs: 54 RKM= 7.99 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5716957 -3.5716957 -3.5632275 -3.5632275 -3.5596834 :EIG00006: -3.5578036 -3.1218223 -3.1217629 -3.1213078 -3.1212868 :EIG00011: -3.1209078 -3.1209078 -3.1208600 -3.1208600 -3.1202009 :EIG00016: -3.1201576 -0.6606557 -0.5692409 -0.0392078 0.0779294 :EIG00021: 0.0946213 0.0946213 0.1502019 0.1592487 0.1592487 :EIG00026: 0.2834403 0.2863836 0.3281760 0.3440367 0.3440367 :EIG00031: 0.3772433 0.4275731 0.5276744 0.5276744 0.5881649 :EIG00036: 0.7357772 0.7979258 0.8920678 0.8920678 0.9149567 :EIG00041: 1.2867454 1.3448790 1.3578194 1.3700071 1.3755053 :EIG00046: 1.3789199 1.3789199 1.4300708 1.4678263 1.4678263 :EIG00051: 1.5871258 1.5871258 1.6773879 1.7093997 1.8902570 :EIG00056: 1.9660930 ******************************************************** :KPT : NUMBER OF K-POINTS: 819 ------- FeSe.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00022: 22 0.081943 0.146800 2.00000000 :BAN00023: 23 0.100315 0.157518 2.00000000 :BAN00024: 24 0.121077 0.179199 2.00000000 :BAN00025: 25 0.156244 0.239682 2.00000000 :BAN00026: 26 0.201082 0.287228 2.00000000 :BAN00027: 27 0.222151 0.299840 2.00000000 :BAN00028: 28 0.224314 0.328176 2.00000000 :BAN00029: 29 0.267890 0.357997 1.92518004 :BAN00030: 30 0.267890 0.357997 1.86127992 :BAN00031: 31 0.305340 0.453729 0.11774066 :BAN00032: 32 0.305605 0.454967 0.09579938 :BAN00033: 33 0.392033 0.527674 0.00000000 :BAN00034: 34 0.392033 0.527674 0.00000000 :BAN00035: 35 0.588165 0.851637 0.00000000 :BAN00036: 36 0.694958 0.862276 0.00000000 :BAN00037: 37 0.771278 0.970595 0.00000000 Energy to separate low and high energystates: -0.08921 :NLDA : NUMBER OF ELECTRONS = 60.000 :FLDA : F E R M I - ENERGY = 0.82862 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 60.000 :FER : F E R M I - ENERGY = 0.42204 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.046533 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3852 6.4397 6.1773 0.0345 2.1286 4.3111 0.0000 1.3606 1.2243 1.2416 2.3508 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0625 -0.6212 6.0476 -3.5348 0.0564 -0.6157 0.0065 -0.7518 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3227 0.0523 0.3921 0.1025 6.1209 0.2521 0.0281 0.1456 :VZZ001: EFG INSIDE SPHERE 1 = 0.569830 UP TO R = 2.38000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.646252 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.4031 2.186710.0434 0.0107 0.7441 1.4426 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: 1.2990 -0.5904 0.0147 -0.6847 9.9819 -3.1210 0.0002 -2.7260 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.1041 0.0794 2.1720 0.0998 0.0615 0.2123 0.0105 0.2509 :VZZ002: EFG INSIDE SPHERE 2 = -4.138357 UP TO R = 2.11000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 60.000000 :SUM : SUM OF EIGENVALUES = -103.143772113 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.0154306308 = 26.1581744648 sum_i Sigma_oo(i)*n(i)/2= 81.8175297561 *n/2= 81.8115004642 :EORB -0.705009323756 ------- FeSe.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.460938486 Ry :2S 001: 2S -59.386011282 Ry :2PP001: 2P* -51.088073408 Ry :2P 001: 2P -50.170664410 Ry :3S 001: 3S -6.057920848 Ry 2.ATOM Se 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 1418.062 0.000 0.000 -1418.062 :1S 002: 1S -918.025109919 Ry :2S 002: 2S -117.290900163 Ry :2PP002: 2P* -105.138465883 Ry :2P 002: 2P -102.069088452 Ry :3S 002: 3S -14.904278446 Ry :3PP002: 3P* -10.748982684 Ry :3P 002: 3P -10.317435189 Ry ------- FeSe.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.825559 0.000000 14883.057520 14888.883080 :RTO002: 2 54.270036 0.000000 39112.288578 39166.558614 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 6.6143871 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0456002 :NTO002: TOTAL CHARGE IN SPHERE 2 = 31.6458548 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 120.00000 119.99730 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 6.6185888 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0444004 :OTO002: TOTAL CHARGE IN SPHERE 2 = 31.6463052 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 120.00000 120.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0012070 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0004394 :DIS : CHARGE DISTANCE ( 0.0012070 for atom 1 spin 1) 0.0008232 :BIG check (qbig,qrms,qtot) 0.402D-03 0.642D-03 0.823D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 8.77537 DISTAN 0.0000664 :CHARG: CLM CHARGE TOTAL 3.20592 DISTAN 0.0002308 :REDuction and DMIX in Broyd: 1.0984 0.2000 :INFO : Dynamic rescale 0.421D+01 :INFO : Number of Memory Steps 8 Skipping 260 :INFO : Reduction 0.9955 Expected 0.1416 Next 0.1090 All 0.9777 :INFO : Bounds 0.466D-01 0.200D+00 0.917D+00 0.466D-01 :DIRM : MEMORY 8/8 RESCALE 4.209 RED 0.996 PRED 0.142 NEXT 0.109 :INFO : DMIXM and Projections 0.466D-01 0.109D+00 :DIRP : |BROYD|= 0.478D-03 |PRATT|= 0.750D-04 ANGLE= 56.4 DEGREES :DIRB : |BROYD|= 0.101D-02 |PRATT|= 0.642D-03 ANGLE= 99.4 DEGREES MSEC1 MIXING SCHEME WITH 0.047 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 6.6186162 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0444141 :CTO002: TOTAL CHARGE IN SPHERE 2 = 31.6462778 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 120.00000 120.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14812.658685 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 370.651 0.000 0.000 370.651 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 370.651 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 370.651000000 partial forces ------- FeSe.scf0 -------- --------- :ITE785:785. ITERATION --------- :NATO : 2 INDEPENDEND AND 4 TOTAL ATOMS IN UNITCELL SUBSTANCE: FeSe LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.12881 7.12881 10.43450 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 530.28024 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 80 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.31316E+00 :EFG001: EFG = 0.43708 *10**21 V / m**2 V20 TOT/SRF= 0.37852 -0.05148 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.21854 0.00000 0.00000 -0.21854 0.00000 0.00000 0.00000 -0.21854 0.00000 0.00000 -0.21854 0.00000 0.00000 0.00000 0.43708 0.00000 0.00000 0.43708 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 Se VCOUL-ZERO = 0.13077E+00 :EFG002: EFG = -4.13030 *10**21 V / m**2 V20 TOT/SRF= -3.57695 0.01030 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 2.06515 0.00000 0.00000 2.06515 0.00000 0.00000 0.00000 2.06515 0.00000 0.00000 2.06515 0.00000 0.00000 0.00000 -4.13030 0.00000 0.00000 -4.13030 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 1788.350 0.000 0.000 1788.350 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.5506653E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.5506653E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4438812E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4438812E-03 :DEN : DENSITY INTEGRALS = -6223.949924 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.65988 0.65259 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.42768 -0.65988 -0.76780 v5,v5c,v5x 0.17331 0.65259 -0.47928 :VZERY:v0,v0c,v0x -0.69295 0.00000 -0.69295 v5,v5c,v5x -0.69295 0.00000 -0.69295 :VZERX:v0,v0c,v0x 0.07553 0.75350 -0.67797 v5,v5c,v5x 0.07553 0.75350 -0.67797 ------- FeSe.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5675 E(BOTTOM)= -3.605 E(TOP)= -3.530 LOCAL ORBITAL :E2_0001: E( 2)= 0.2350 E(BOTTOM)= -0.010 E(TOP)= 0.480 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Se :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= 0.3000 APW+lo :E2_0002: E( 2)= -3.1250 E(BOTTOM)= -3.160 E(TOP)= -3.090 LOCAL ORBITAL :E0_0002: E( 0)= -1.0100 E(BOTTOM)= -1.550 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 551LOs: 54 RKM= 7.99 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5717200 -3.5717200 -3.5632520 -3.5632520 -3.5596831 :EIG00006: -3.5578033 -3.1218167 -3.1217573 -3.1213024 -3.1212814 :EIG00011: -3.1208996 -3.1208996 -3.1208517 -3.1208517 -3.1201916 :EIG00016: -3.1201483 -0.6606536 -0.5692388 -0.0392109 0.0779171 :EIG00021: 0.0946205 0.0946205 0.1501811 0.1592496 0.1592496 :EIG00026: 0.2834405 0.2863831 0.3281518 0.3440312 0.3440312 :EIG00031: 0.3772177 0.4275713 0.5276718 0.5276718 0.5881690 :EIG00036: 0.7357739 0.7979274 0.8920638 0.8920638 0.9149641 :EIG00041: 1.2867442 1.3448793 1.3578214 1.3700085 1.3755057 :EIG00046: 1.3789212 1.3789212 1.4300768 1.4678285 1.4678285 :EIG00051: 1.5871265 1.5871265 1.6773987 1.7094033 1.8902648 :EIG00056: 1.9660872 ******************************************************** :KPT : NUMBER OF K-POINTS: 819 ------- FeSe.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00022: 22 0.081943 0.146798 2.00000000 :BAN00023: 23 0.100312 0.157498 2.00000000 :BAN00024: 24 0.121073 0.179200 2.00000000 :BAN00025: 25 0.156245 0.239665 2.00000000 :BAN00026: 26 0.201073 0.287228 2.00000000 :BAN00027: 27 0.222139 0.299840 2.00000000 :BAN00028: 28 0.224310 0.328152 2.00000000 :BAN00029: 29 0.267883 0.357992 1.92516024 :BAN00030: 30 0.267883 0.357992 1.86129309 :BAN00031: 31 0.305333 0.453723 0.11774102 :BAN00032: 32 0.305598 0.454961 0.09580566 :BAN00033: 33 0.392020 0.527672 0.00000000 :BAN00034: 34 0.392020 0.527672 0.00000000 :BAN00035: 35 0.588169 0.851639 0.00000000 :BAN00036: 36 0.694960 0.862275 0.00000000 :BAN00037: 37 0.771275 0.970591 0.00000000 Energy to separate low and high energystates: -0.08921 :NLDA : NUMBER OF ELECTRONS = 60.000 :FLDA : F E R M I - ENERGY = 0.82861 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 60.000 :FER : F E R M I - ENERGY = 0.42202 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.046604 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3852 6.4397 6.1774 0.0345 2.1286 4.3111 0.0000 1.3606 1.2244 1.2417 2.3508 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0625 -0.6212 6.0476 -3.5348 0.0565 -0.6157 0.0065 -0.7518 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3227 0.0523 0.3921 0.1025 6.1210 0.2521 0.0281 0.1456 :VZZ001: EFG INSIDE SPHERE 1 = 0.576511 UP TO R = 2.38000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.646225 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.4031 2.186710.0434 0.0107 0.7441 1.4426 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: 1.2990 -0.5904 0.0147 -0.6847 9.9819 -3.1210 0.0002 -2.7261 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.1041 0.0794 2.1720 0.0998 0.0615 0.2123 0.0105 0.2508 :VZZ002: EFG INSIDE SPHERE 2 = -4.137590 UP TO R = 2.11000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 60.000000 :SUM : SUM OF EIGENVALUES = -103.143952970 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.0154306308 = 26.1581744648 sum_i Sigma_oo(i)*n(i)/2= 81.8175297561 *n/2= 81.8115004642 :EORB -0.705009323756 ------- FeSe.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.460939633 Ry :2S 001: 2S -59.386027403 Ry :2PP001: 2P* -51.088087800 Ry :2P 001: 2P -50.170678945 Ry :3S 001: 3S -6.057938231 Ry 2.ATOM Se 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 1417.948 0.000 0.000 -1417.948 :1S 002: 1S -918.025072581 Ry :2S 002: 2S -117.290872763 Ry :2PP002: 2P* -105.138436699 Ry :2P 002: 2P -102.069059514 Ry :3S 002: 3S -14.904270733 Ry :3PP002: 3P* -10.748974970 Ry :3P 002: 3P -10.317427808 Ry ------- FeSe.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.825564 0.000000 14883.056804 14888.882368 :RTO002: 2 54.270146 0.000000 39112.288704 39166.558850 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 6.6142996 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0456713 :NTO002: TOTAL CHARGE IN SPHERE 2 = 31.6458274 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 120.00000 119.99730 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 6.6186162 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0444141 :OTO002: TOTAL CHARGE IN SPHERE 2 = 31.6462778 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 120.00000 120.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0013236 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0004311 :DIS : CHARGE DISTANCE ( 0.0013236 for atom 1 spin 1) 0.0008773 :BIG check (qbig,qrms,qtot) 0.441D-03 0.696D-03 0.877D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 8.77556 DISTAN 0.0000590 :CHARG: CLM CHARGE TOTAL 3.20592 DISTAN 0.0002490 :REDuction and DMIX in Broyd: 1.0982 0.2000 :INFO : Dynamic rescale 0.436D+01 :INFO : Number of Memory Steps 8 Skipping 261 :INFO : Reduction 0.9886 Expected 0.1090 Next 0.0968 All 1.0762 :INFO : Bounds 0.433D-01 0.200D+00 0.103D+01 0.433D-01 :DIRM : MEMORY 8/8 RESCALE 4.363 RED 0.989 PRED 0.109 NEXT 0.097 :INFO : DMIXM and Projections 0.433D-01 0.968D-01 :DIRP : |BROYD|= 0.658D-04 |PRATT|= 0.642D-04 ANGLE= 88.6 DEGREES :DIRB : |BROYD|= 0.239D-03 |PRATT|= 0.643D-03 ANGLE= 107.7 DEGREES MSEC1 MIXING SCHEME WITH 0.043 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 6.6186213 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0444129 :CTO002: TOTAL CHARGE IN SPHERE 2 = 31.6462765 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 120.00000 120.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14812.658700 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 370.402 0.000 0.000 370.402 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 370.402 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 370.402000000 partial forces ------- FeSe.scf0 -------- --------- :ITE786:786. ITERATION --------- :NATO : 2 INDEPENDEND AND 4 TOTAL ATOMS IN UNITCELL SUBSTANCE: FeSe LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.12881 7.12881 10.43450 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 530.28024 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 80 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.31316E+00 :EFG001: EFG = 0.43511 *10**21 V / m**2 V20 TOT/SRF= 0.37682 -0.05149 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.21756 0.00000 0.00000 -0.21756 0.00000 0.00000 0.00000 -0.21756 0.00000 0.00000 -0.21756 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 = 0.13077E+00 :EFG002: EFG = -4.13179 *10**21 V / m**2 V20 TOT/SRF= -3.57823 0.01030 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 2.06589 0.00000 0.00000 2.06589 0.00000 0.00000 0.00000 2.06589 0.00000 0.00000 2.06589 0.00000 0.00000 0.00000 -4.13179 0.00000 0.00000 -4.13179 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 1788.449 0.000 0.000 1788.449 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.5506299E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.5506299E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4438999E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4438999E-03 :DEN : DENSITY INTEGRALS = -6223.949915 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.65989 0.65259 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.42769 -0.65989 -0.76780 v5,v5c,v5x 0.17331 0.65259 -0.47928 :VZERY:v0,v0c,v0x -0.69295 0.00000 -0.69295 v5,v5c,v5x -0.69295 0.00000 -0.69295 :VZERX:v0,v0c,v0x 0.07553 0.75350 -0.67797 v5,v5c,v5x 0.07553 0.75350 -0.67797 ------- FeSe.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5675 E(BOTTOM)= -3.605 E(TOP)= -3.530 LOCAL ORBITAL :E2_0001: E( 2)= 0.2350 E(BOTTOM)= -0.010 E(TOP)= 0.480 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Se :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= 0.3000 APW+lo :E2_0002: E( 2)= -3.1250 E(BOTTOM)= -3.160 E(TOP)= -3.090 LOCAL ORBITAL :E0_0002: E( 0)= -1.0100 E(BOTTOM)= -1.550 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 551LOs: 54 RKM= 7.99 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5717282 -3.5717282 -3.5632602 -3.5632602 -3.5596819 :EIG00006: -3.5578021 -3.1218149 -3.1217555 -3.1213007 -3.1212796 :EIG00011: -3.1208975 -3.1208975 -3.1208496 -3.1208496 -3.1201894 :EIG00016: -3.1201461 -0.6606535 -0.5692384 -0.0392117 0.0779125 :EIG00021: 0.0946193 0.0946193 0.1501731 0.1592492 0.1592492 :EIG00026: 0.2834401 0.2863830 0.3281431 0.3440293 0.3440293 :EIG00031: 0.3772085 0.4275714 0.5276714 0.5276714 0.5881690 :EIG00036: 0.7357713 0.7979277 0.8920622 0.8920622 0.9149655 :EIG00041: 1.2867448 1.3448796 1.3578219 1.3700085 1.3755057 :EIG00046: 1.3789200 1.3789200 1.4300774 1.4678293 1.4678293 :EIG00051: 1.5871271 1.5871271 1.6773997 1.7094036 1.8902655 :EIG00056: 1.9660851 ******************************************************** :KPT : NUMBER OF K-POINTS: 819 ------- FeSe.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00022: 22 0.081942 0.146797 2.00000000 :BAN00023: 23 0.100310 0.157490 2.00000000 :BAN00024: 24 0.121071 0.179199 2.00000000 :BAN00025: 25 0.156244 0.239659 2.00000000 :BAN00026: 26 0.201070 0.287227 2.00000000 :BAN00027: 27 0.222134 0.299840 2.00000000 :BAN00028: 28 0.224308 0.328143 2.00000000 :BAN00029: 29 0.267880 0.357990 1.92515325 :BAN00030: 30 0.267880 0.357990 1.86129862 :BAN00031: 31 0.305331 0.453721 0.11774046 :BAN00032: 32 0.305595 0.454960 0.09580767 :BAN00033: 33 0.392016 0.527671 0.00000000 :BAN00034: 34 0.392016 0.527671 0.00000000 :BAN00035: 35 0.588169 0.851639 0.00000000 :BAN00036: 36 0.694960 0.862274 0.00000000 :BAN00037: 37 0.771274 0.970589 0.00000000 Energy to separate low and high energystates: -0.08921 :NLDA : NUMBER OF ELECTRONS = 60.000 :FLDA : F E R M I - ENERGY = 0.82860 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 60.000 :FER : F E R M I - ENERGY = 0.42202 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.046630 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3852 6.4397 6.1774 0.0345 2.1286 4.3111 0.0000 1.3606 1.2245 1.2417 2.3508 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0625 -0.6212 6.0476 -3.5348 0.0565 -0.6157 0.0065 -0.7518 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3227 0.0523 0.3921 0.1025 6.1210 0.2521 0.0281 0.1456 :VZZ001: EFG INSIDE SPHERE 1 = 0.579135 UP TO R = 2.38000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.646212 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.4031 2.186710.0434 0.0107 0.7441 1.4426 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: 1.2990 -0.5904 0.0147 -0.6847 9.9819 -3.1210 0.0002 -2.7261 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.1041 0.0794 2.1719 0.0998 0.0615 0.2123 0.0105 0.2508 :VZZ002: EFG INSIDE SPHERE 2 = -4.137343 UP TO R = 2.11000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 60.000000 :SUM : SUM OF EIGENVALUES = -103.144032389 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.0154306308 = 26.1581744648 sum_i Sigma_oo(i)*n(i)/2= 81.8175297561 *n/2= 81.8115004642 :EORB -0.705009323756 ------- FeSe.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.460936880 Ry :2S 001: 2S -59.386029452 Ry :2PP001: 2P* -51.088089236 Ry :2P 001: 2P -50.170680434 Ry :3S 001: 3S -6.057943483 Ry 2.ATOM Se 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 1418.018 0.000 0.000 -1418.018 :1S 002: 1S -918.025068989 Ry :2S 002: 2S -117.290869463 Ry :2PP002: 2P* -105.138433333 Ry :2P 002: 2P -102.069056158 Ry :3S 002: 3S -14.904268686 Ry :3PP002: 3P* -10.748972935 Ry :3P 002: 3P -10.317425802 Ry ------- FeSe.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.825583 0.000000 14883.056682 14888.882265 :RTO002: 2 54.270157 0.000000 39112.288747 39166.558903 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 6.6142744 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0456970 :NTO002: TOTAL CHARGE IN SPHERE 2 = 31.6458143 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 120.00000 119.99730 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 6.6186213 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0444129 :OTO002: TOTAL CHARGE IN SPHERE 2 = 31.6462765 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 120.00000 120.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0013521 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0004405 :DIS : CHARGE DISTANCE ( 0.0013521 for atom 1 spin 1) 0.0008963 :BIG check (qbig,qrms,qtot) 0.451D-03 0.711D-03 0.896D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 8.77559 DISTAN 0.0000598 :CHARG: CLM CHARGE TOTAL 3.20592 DISTAN 0.0002544 :REDuction and DMIX in Broyd: 1.0982 0.2000 :INFO : Dynamic rescale 0.453D+01 :INFO : Number of Memory Steps 8 Skipping 262 :INFO : Reduction 1.0170 Expected 0.0968 Next 0.0936 All 1.0214 :INFO : Bounds 0.424D-01 0.200D+00 0.107D+01 0.424D-01 :DIRM : MEMORY 8/8 RESCALE 4.527 RED 1.017 PRED 0.097 NEXT 0.094 :INFO : DMIXM and Projections 0.424D-01 0.936D-01 :DIRP : |BROYD|= 0.573D-04 |PRATT|= 0.660D-04 ANGLE= 127.5 DEGREES :DIRB : |BROYD|= 0.310D-03 |PRATT|= 0.643D-03 ANGLE= 110.9 DEGREES MSEC1 MIXING SCHEME WITH 0.042 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 6.6186286 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0444054 :CTO002: TOTAL CHARGE IN SPHERE 2 = 31.6462803 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 120.00000 120.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14812.658706 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 370.431 0.000 0.000 370.431 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 370.431 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 370.431000000 partial forces ------- FeSe.scf0 -------- --------- :ITE787:787. ITERATION --------- :NATO : 2 INDEPENDEND AND 4 TOTAL ATOMS IN UNITCELL SUBSTANCE: FeSe LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.12881 7.12881 10.43450 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 530.28024 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 80 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.31316E+00 :EFG001: EFG = 0.43310 *10**21 V / m**2 V20 TOT/SRF= 0.37508 -0.05149 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.21655 0.00000 0.00000 -0.21655 0.00000 0.00000 0.00000 -0.21655 0.00000 0.00000 -0.21655 0.00000 0.00000 0.00000 0.43310 0.00000 0.00000 0.43310 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 Se VCOUL-ZERO = 0.13077E+00 :EFG002: EFG = -4.13253 *10**21 V / m**2 V20 TOT/SRF= -3.57888 0.01030 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 2.06627 0.00000 0.00000 2.06627 0.00000 0.00000 0.00000 2.06627 0.00000 0.00000 2.06627 0.00000 0.00000 0.00000 -4.13253 0.00000 0.00000 -4.13253 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 1788.677 0.000 0.000 1788.677 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.5506141E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.5506141E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4439101E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4439101E-03 :DEN : DENSITY INTEGRALS = -6223.949548 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.65990 0.65260 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.42770 -0.65990 -0.76780 v5,v5c,v5x 0.17332 0.65260 -0.47928 :VZERY:v0,v0c,v0x -0.69295 0.00000 -0.69295 v5,v5c,v5x -0.69295 0.00000 -0.69295 :VZERX:v0,v0c,v0x 0.07553 0.75350 -0.67797 v5,v5c,v5x 0.07553 0.75350 -0.67797 ------- FeSe.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5675 E(BOTTOM)= -3.605 E(TOP)= -3.530 LOCAL ORBITAL :E2_0001: E( 2)= 0.2350 E(BOTTOM)= -0.010 E(TOP)= 0.480 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Se :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= 0.3000 APW+lo :E2_0002: E( 2)= -3.1250 E(BOTTOM)= -3.160 E(TOP)= -3.090 LOCAL ORBITAL :E0_0002: E( 0)= -1.0100 E(BOTTOM)= -1.550 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 551LOs: 54 RKM= 7.99 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5717394 -3.5717394 -3.5632715 -3.5632715 -3.5596837 :EIG00006: -3.5578039 -3.1218149 -3.1217555 -3.1213007 -3.1212796 :EIG00011: -3.1208973 -3.1208973 -3.1208495 -3.1208495 -3.1201892 :EIG00016: -3.1201459 -0.6606535 -0.5692381 -0.0392124 0.0779068 :EIG00021: 0.0946163 0.0946163 0.1501624 0.1592477 0.1592477 :EIG00026: 0.2834369 0.2863807 0.3281318 0.3440250 0.3440250 :EIG00031: 0.3771964 0.4275717 0.5276699 0.5276699 0.5881682 :EIG00036: 0.7357671 0.7979271 0.8920603 0.8920603 0.9149657 :EIG00041: 1.2867456 1.3448798 1.3578223 1.3700079 1.3755058 :EIG00046: 1.3789175 1.3789175 1.4300771 1.4678299 1.4678299 :EIG00051: 1.5871278 1.5871278 1.6773995 1.7094031 1.8902655 :EIG00056: 1.9660821 ******************************************************** :KPT : NUMBER OF K-POINTS: 819 ------- FeSe.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00022: 22 0.081939 0.146795 2.00000000 :BAN00023: 23 0.100306 0.157480 2.00000000 :BAN00024: 24 0.121067 0.179197 2.00000000 :BAN00025: 25 0.156243 0.239650 2.00000000 :BAN00026: 26 0.201064 0.287224 2.00000000 :BAN00027: 27 0.222127 0.299839 2.00000000 :BAN00028: 28 0.224303 0.328132 2.00000000 :BAN00029: 29 0.267875 0.357985 1.92514549 :BAN00030: 30 0.267875 0.357985 1.86130725 :BAN00031: 31 0.305325 0.453718 0.11773886 :BAN00032: 32 0.305590 0.454957 0.09580841 :BAN00033: 33 0.392009 0.527670 0.00000000 :BAN00034: 34 0.392009 0.527670 0.00000000 :BAN00035: 35 0.588168 0.851637 0.00000000 :BAN00036: 36 0.694959 0.862274 0.00000000 :BAN00037: 37 0.771272 0.970587 0.00000000 Energy to separate low and high energystates: -0.08921 :NLDA : NUMBER OF ELECTRONS = 60.000 :FLDA : F E R M I - ENERGY = 0.82860 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 60.000 :FER : F E R M I - ENERGY = 0.42201 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.046671 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3852 6.4397 6.1775 0.0345 2.1286 4.3111 0.0000 1.3605 1.2245 1.2417 2.3507 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0625 -0.6212 6.0476 -3.5348 0.0565 -0.6157 0.0065 -0.7518 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3227 0.0523 0.3921 0.1025 6.1210 0.2521 0.0281 0.1456 :VZZ001: EFG INSIDE SPHERE 1 = 0.581770 UP TO R = 2.38000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.646190 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.4031 2.186710.0434 0.0107 0.7441 1.4426 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: 1.2990 -0.5904 0.0147 -0.6847 9.9819 -3.1210 0.0002 -2.7261 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.1041 0.0794 2.1719 0.0998 0.0615 0.2122 0.0105 0.2508 :VZZ002: EFG INSIDE SPHERE 2 = -4.136985 UP TO R = 2.11000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 60.000000 :SUM : SUM OF EIGENVALUES = -103.144226900 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.0154306308 = 26.1581744648 sum_i Sigma_oo(i)*n(i)/2= 81.8175297561 *n/2= 81.8115004642 :EORB -0.705009323756 ------- FeSe.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.460934772 Ry :2S 001: 2S -59.386033095 Ry :2PP001: 2P* -51.088092123 Ry :2P 001: 2P -50.170683388 Ry :3S 001: 3S -6.057951733 Ry 2.ATOM Se 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 1418.156 0.000 0.000 -1418.156 :1S 002: 1S -918.025076043 Ry :2S 002: 2S -117.290874116 Ry :2PP002: 2P* -105.138438425 Ry :2P 002: 2P -102.069061189 Ry :3S 002: 3S -14.904268628 Ry :3PP002: 3P* -10.748972888 Ry :3P 002: 3P -10.317425680 Ry ------- FeSe.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.825616 0.000000 14883.056635 14888.882252 :RTO002: 2 54.270152 0.000000 39112.288886 39166.559038 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 6.6142354 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0457382 :NTO002: TOTAL CHARGE IN SPHERE 2 = 31.6457926 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 120.00000 119.99730 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 6.6186286 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0444054 :OTO002: TOTAL CHARGE IN SPHERE 2 = 31.6462803 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 120.00000 120.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0013924 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0004641 :DIS : CHARGE DISTANCE ( 0.0013924 for atom 1 spin 1) 0.0009282 :BIG check (qbig,qrms,qtot) 0.464D-03 0.734D-03 0.928D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 8.77560 DISTAN 0.0000626 :CHARG: CLM CHARGE TOTAL 3.20592 DISTAN 0.0002625 :REDuction and DMIX in Broyd: 1.0981 0.2000 :INFO : Dynamic rescale 0.471D+01 :INFO : Number of Memory Steps 8 Skipping 263 :INFO : Reduction 1.0399 Expected 0.0936 Next 0.0913 All 1.0321 :INFO : Bounds 0.411D-01 0.200D+00 0.109D+01 0.411D-01 :DIRM : MEMORY 8/8 RESCALE 4.709 RED 1.040 PRED 0.094 NEXT 0.091 :INFO : DMIXM and Projections 0.411D-01 0.913D-01 :DIRP : |BROYD|= 0.152D-04 |PRATT|= 0.697D-04 ANGLE= 61.2 DEGREES :DIRB : |BROYD|= 0.790D-04 |PRATT|= 0.643D-03 ANGLE= 62.8 DEGREES MSEC1 MIXING SCHEME WITH 0.041 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 6.6186253 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0444074 :CTO002: TOTAL CHARGE IN SPHERE 2 = 31.6462800 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 120.00000 120.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14812.658714 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 370.521 0.000 0.000 370.521 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 370.521 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 370.521000000 partial forces ------- FeSe.scf0 -------- --------- :ITE788:788. ITERATION --------- :NATO : 2 INDEPENDEND AND 4 TOTAL ATOMS IN UNITCELL SUBSTANCE: FeSe LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.12881 7.12881 10.43450 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 530.28024 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 80 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.31315E+00 :EFG001: EFG = 0.43327 *10**21 V / m**2 V20 TOT/SRF= 0.37522 -0.05149 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.21663 0.00000 0.00000 -0.21663 0.00000 0.00000 0.00000 -0.21663 0.00000 0.00000 -0.21663 0.00000 0.00000 0.00000 0.43327 0.00000 0.00000 0.43327 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 Se VCOUL-ZERO = 0.13077E+00 :EFG002: EFG = -4.13214 *10**21 V / m**2 V20 TOT/SRF= -3.57854 0.01030 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 2.06607 0.00000 0.00000 2.06607 0.00000 0.00000 0.00000 2.06607 0.00000 0.00000 2.06607 0.00000 0.00000 0.00000 -4.13214 0.00000 0.00000 -4.13214 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 1788.660 0.000 0.000 1788.660 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.5506215E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.5506215E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4439069E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4439069E-03 :DEN : DENSITY INTEGRALS = -6223.949732 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.65990 0.65260 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.42770 -0.65990 -0.76780 v5,v5c,v5x 0.17332 0.65260 -0.47928 :VZERY:v0,v0c,v0x -0.69295 0.00000 -0.69295 v5,v5c,v5x -0.69295 0.00000 -0.69295 :VZERX:v0,v0c,v0x 0.07553 0.75350 -0.67797 v5,v5c,v5x 0.07553 0.75350 -0.67797 ------- FeSe.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5675 E(BOTTOM)= -3.605 E(TOP)= -3.530 LOCAL ORBITAL :E2_0001: E( 2)= 0.2350 E(BOTTOM)= -0.010 E(TOP)= 0.480 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Se :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= 0.3000 APW+lo :E2_0002: E( 2)= -3.1250 E(BOTTOM)= -3.160 E(TOP)= -3.090 LOCAL ORBITAL :E0_0002: E( 0)= -1.0100 E(BOTTOM)= -1.550 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 551LOs: 54 RKM= 7.99 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5717366 -3.5717366 -3.5632686 -3.5632686 -3.5596817 :EIG00006: -3.5578019 -3.1218142 -3.1217547 -3.1212999 -3.1212789 :EIG00011: -3.1208967 -3.1208967 -3.1208488 -3.1208488 -3.1201886 :EIG00016: -3.1201453 -0.6606536 -0.5692382 -0.0392122 0.0779079 :EIG00021: 0.0946173 0.0946173 0.1501646 0.1592481 0.1592481 :EIG00026: 0.2834386 0.2863821 0.3281343 0.3440266 0.3440266 :EIG00031: 0.3771992 0.4275718 0.5276707 0.5276707 0.5881682 :EIG00036: 0.7357679 0.7979276 0.8920606 0.8920606 0.9149659 :EIG00041: 1.2867457 1.3448799 1.3578222 1.3700081 1.3755057 :EIG00046: 1.3789178 1.3789178 1.4300771 1.4678299 1.4678299 :EIG00051: 1.5871278 1.5871278 1.6773993 1.7094032 1.8902652 :EIG00056: 1.9660828 ******************************************************** :KPT : NUMBER OF K-POINTS: 819 ------- FeSe.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00022: 22 0.081940 0.146795 2.00000000 :BAN00023: 23 0.100307 0.157482 2.00000000 :BAN00024: 24 0.121068 0.179197 2.00000000 :BAN00025: 25 0.156243 0.239652 2.00000000 :BAN00026: 26 0.201066 0.287226 2.00000000 :BAN00027: 27 0.222129 0.299840 2.00000000 :BAN00028: 28 0.224304 0.328134 2.00000000 :BAN00029: 29 0.267876 0.357987 1.92514675 :BAN00030: 30 0.267876 0.357987 1.86130502 :BAN00031: 31 0.305327 0.453720 0.11773933 :BAN00032: 32 0.305592 0.454958 0.09580890 :BAN00033: 33 0.392011 0.527671 0.00000000 :BAN00034: 34 0.392011 0.527671 0.00000000 :BAN00035: 35 0.588168 0.851638 0.00000000 :BAN00036: 36 0.694959 0.862274 0.00000000 :BAN00037: 37 0.771273 0.970588 0.00000000 Energy to separate low and high energystates: -0.08921 :NLDA : NUMBER OF ELECTRONS = 60.000 :FLDA : F E R M I - ENERGY = 0.82860 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 60.000 :FER : F E R M I - ENERGY = 0.42202 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.046659 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3852 6.4397 6.1775 0.0345 2.1286 4.3111 0.0000 1.3605 1.2245 1.2417 2.3507 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0625 -0.6212 6.0476 -3.5348 0.0565 -0.6157 0.0065 -0.7518 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3227 0.0523 0.3921 0.1025 6.1210 0.2521 0.0281 0.1456 :VZZ001: EFG INSIDE SPHERE 1 = 0.581555 UP TO R = 2.38000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.646196 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.4031 2.186710.0434 0.0107 0.7441 1.4426 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: 1.2990 -0.5904 0.0147 -0.6847 9.9819 -3.1210 0.0002 -2.7261 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.1041 0.0794 2.1719 0.0998 0.0615 0.2122 0.0105 0.2508 :VZZ002: EFG INSIDE SPHERE 2 = -4.137096 UP TO R = 2.11000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 60.000000 :SUM : SUM OF EIGENVALUES = -103.144153593 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.0154306308 = 26.1581744648 sum_i Sigma_oo(i)*n(i)/2= 81.8175297561 *n/2= 81.8115004642 :EORB -0.705009323756 ------- FeSe.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.460933769 Ry :2S 001: 2S -59.386030759 Ry :2PP001: 2P* -51.088089949 Ry :2P 001: 2P -50.170681200 Ry :3S 001: 3S -6.057949034 Ry 2.ATOM Se 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 1418.141 0.000 0.000 -1418.141 :1S 002: 1S -918.025073120 Ry :2S 002: 2S -117.290871765 Ry :2PP002: 2P* -105.138435957 Ry :2P 002: 2P -102.069058737 Ry :3S 002: 3S -14.904267891 Ry :3PP002: 3P* -10.748972155 Ry :3P 002: 3P -10.317424976 Ry ------- FeSe.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.825612 0.000000 14883.056645 14888.882257 :RTO002: 2 54.270151 0.000000 39112.288825 39166.558976 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 6.6142479 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0457264 :NTO002: TOTAL CHARGE IN SPHERE 2 = 31.6457982 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 120.00000 119.99730 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 6.6186253 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0444074 :OTO002: TOTAL CHARGE IN SPHERE 2 = 31.6462800 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 120.00000 120.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0013777 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0004582 :DIS : CHARGE DISTANCE ( 0.0013777 for atom 1 spin 1) 0.0009180 :BIG check (qbig,qrms,qtot) 0.459D-03 0.726D-03 0.918D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 8.77559 DISTAN 0.0000619 :CHARG: CLM CHARGE TOTAL 3.20592 DISTAN 0.0002598 :REDuction and DMIX in Broyd: 1.0982 0.2000 :INFO : Dynamic rescale 0.491D+01 :INFO : Number of Memory Steps 8 Skipping 264 :INFO : Reduction 0.9893 Expected 0.0913 Next 0.0879 All 0.9898 :INFO : Bounds 0.415D-01 0.200D+00 0.114D+01 0.415D-01 :DIRM : MEMORY 8/8 RESCALE 4.915 RED 0.989 PRED 0.091 NEXT 0.088 :INFO : DMIXM and Projections 0.415D-01 0.879D-01 :DIRP : |BROYD|= 0.714D-04 |PRATT|= 0.727D-04 ANGLE= 101.0 DEGREES :DIRB : |BROYD|= 0.282D-03 |PRATT|= 0.644D-03 ANGLE= 115.9 DEGREES MSEC1 MIXING SCHEME WITH 0.042 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 6.6186372 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0444021 :CTO002: TOTAL CHARGE IN SPHERE 2 = 31.6462793 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 120.00000 120.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14812.658712 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 370.519 0.000 0.000 370.519 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 0.000 370.519 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 370.519000000 partial forces ------- FeSe.scf0 -------- --------- :ITE789:789. ITERATION --------- :NATO : 2 INDEPENDEND AND 4 TOTAL ATOMS IN UNITCELL SUBSTANCE: FeSe LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.12881 7.12881 10.43450 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 530.28024 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 80 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.31316E+00 :EFG001: EFG = 0.43295 *10**21 V / m**2 V20 TOT/SRF= 0.37495 -0.05150 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.21648 0.00000 0.00000 -0.21648 0.00000 0.00000 0.00000 -0.21648 0.00000 0.00000 -0.21648 0.00000 0.00000 0.00000 0.43295 0.00000 0.00000 0.43295 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 Se VCOUL-ZERO = 0.13077E+00 :EFG002: EFG = -4.13398 *10**21 V / m**2 V20 TOT/SRF= -3.58014 0.01030 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 2.06699 0.00000 0.00000 2.06699 0.00000 0.00000 0.00000 2.06699 0.00000 0.00000 2.06699 0.00000 0.00000 0.00000 -4.13398 0.00000 0.00000 -4.13398 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 1788.650 0.000 0.000 1788.650 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.5505871E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.5505871E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4439232E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4439232E-03 :DEN : DENSITY INTEGRALS = -6223.949301 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.65990 0.65260 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.42771 -0.65990 -0.76781 v5,v5c,v5x 0.17332 0.65260 -0.47928 :VZERY:v0,v0c,v0x -0.69295 0.00000 -0.69295 v5,v5c,v5x -0.69295 0.00000 -0.69295 :VZERX:v0,v0c,v0x 0.07553 0.75350 -0.67798 v5,v5c,v5x 0.07553 0.75350 -0.67798 ------- FeSe.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5675 E(BOTTOM)= -3.605 E(TOP)= -3.530 LOCAL ORBITAL :E2_0001: E( 2)= 0.2350 E(BOTTOM)= -0.010 E(TOP)= 0.480 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Se :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= 0.3000 APW+lo :E2_0002: E( 2)= -3.1250 E(BOTTOM)= -3.160 E(TOP)= -3.090 LOCAL ORBITAL :E0_0002: E( 0)= -1.0100 E(BOTTOM)= -1.550 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 551LOs: 54 RKM= 7.99 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5717457 -3.5717457 -3.5632777 -3.5632777 -3.5596893 :EIG00006: -3.5578095 -3.1218150 -3.1217556 -3.1213008 -3.1212797 :EIG00011: -3.1208970 -3.1208970 -3.1208491 -3.1208491 -3.1201887 :EIG00016: -3.1201454 -0.6606529 -0.5692376 -0.0392128 0.0779047 :EIG00021: 0.0946141 0.0946141 0.1501577 0.1592469 0.1592469 :EIG00026: 0.2834327 0.2863772 0.3281265 0.3440212 0.3440212 :EIG00031: 0.3771904 0.4275714 0.5276678 0.5276678 0.5881687 :EIG00036: 0.7357660 0.7979258 0.8920599 0.8920599 0.9149654 :EIG00041: 1.2867452 1.3448792 1.3578227 1.3700075 1.3755059 :EIG00046: 1.3789174 1.3789174 1.4300775 1.4678299 1.4678299 :EIG00051: 1.5871277 1.5871277 1.6774008 1.7094031 1.8902669 :EIG00056: 1.9660806 ******************************************************** :KPT : NUMBER OF K-POINTS: 819 ------- FeSe.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00022: 22 0.081937 0.146794 2.00000000 :BAN00023: 23 0.100303 0.157475 2.00000000 :BAN00024: 24 0.121065 0.179196 2.00000000 :BAN00025: 25 0.156242 0.239646 2.00000000 :BAN00026: 26 0.201060 0.287220 2.00000000 :BAN00027: 27 0.222124 0.299836 2.00000000 :BAN00028: 28 0.224300 0.328126 2.00000000 :BAN00029: 29 0.267870 0.357982 1.92514240 :BAN00030: 30 0.267870 0.357982 1.86131088 :BAN00031: 31 0.305320 0.453716 0.11773661 :BAN00032: 32 0.305585 0.454954 0.09580598 :BAN00033: 33 0.392004 0.527668 0.00000000 :BAN00034: 34 0.392004 0.527668 0.00000000 :BAN00035: 35 0.588169 0.851637 0.00000000 :BAN00036: 36 0.694958 0.862273 0.00000000 :BAN00037: 37 0.771271 0.970586 0.00000000 Energy to separate low and high energystates: -0.08921 :NLDA : NUMBER OF ELECTRONS = 60.000 :FLDA : F E R M I - ENERGY = 0.82859 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 60.000 :FER : F E R M I - ENERGY = 0.42201 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.046699 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3852 6.4397 6.1775 0.0345 2.1286 4.3111 0.0000 1.3605 1.2245 1.2417 2.3508 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0625 -0.6212 6.0476 -3.5348 0.0565 -0.6157 0.0065 -0.7518 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3227 0.0523 0.3921 0.1025 6.1210 0.2521 0.0281 0.1456 :VZZ001: EFG INSIDE SPHERE 1 = 0.581893 UP TO R = 2.38000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.646177 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.4031 2.186610.0434 0.0107 0.7441 1.4426 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: 1.2990 -0.5904 0.0147 -0.6847 9.9819 -3.1210 0.0002 -2.7261 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.1041 0.0794 2.1719 0.0998 0.0615 0.2122 0.0105 0.2508 :VZZ002: EFG INSIDE SPHERE 2 = -4.136719 UP TO R = 2.11000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 60.000000 :SUM : SUM OF EIGENVALUES = -103.144354951 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.0154306308 = 26.1581744648 sum_i Sigma_oo(i)*n(i)/2= 81.8175297561 *n/2= 81.8115004642 :EORB -0.705009323756 ------- FeSe.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.460937601 Ry :2S 001: 2S -59.386039059 Ry :2PP001: 2P* -51.088097720 Ry :2P 001: 2P -50.170689016 Ry :3S 001: 3S -6.057958050 Ry 2.ATOM Se 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 1418.156 0.000 0.000 -1418.156 :1S 002: 1S -918.025075893 Ry :2S 002: 2S -117.290874204 Ry :2PP002: 2P* -105.138438492 Ry :2P 002: 2P -102.069061258 Ry :3S 002: 3S -14.904268439 Ry :3PP002: 3P* -10.748972696 Ry :3P 002: 3P -10.317425479 Ry ------- FeSe.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.825624 0.000000 14883.056577 14888.882201 :RTO002: 2 54.270148 0.000000 39112.288947 39166.559096 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 6.6142059 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0457660 :NTO002: TOTAL CHARGE IN SPHERE 2 = 31.6457795 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 120.00000 119.99730 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 6.6186372 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0444021 :OTO002: TOTAL CHARGE IN SPHERE 2 = 31.6462793 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 120.00000 120.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0014297 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0004751 :DIS : CHARGE DISTANCE ( 0.0014297 for atom 1 spin 1) 0.0009524 :BIG check (qbig,qrms,qtot) 0.477D-03 0.753D-03 0.952D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 8.77562 DISTAN 0.0000639 :CHARG: CLM CHARGE TOTAL 3.20592 DISTAN 0.0002690 :REDuction and DMIX in Broyd: 1.0981 0.2000 :INFO : Dynamic rescale 0.515D+01 :INFO : Number of Memory Steps 8 Skipping 265 :INFO : Reduction 1.0335 Expected 0.0879 Next 0.0401 All 1.0354 :INFO : Bounds 0.401D-01 0.200D+00 0.250D+01 0.401D-01 :DIRM : MEMORY 8/8 RESCALE 5.152 RED 1.033 PRED 0.088 NEXT 0.040 :INFO : DMIXM and Projections 0.401D-01 0.401D-01 :DIRP : |BROYD|= 0.394D-03 |PRATT|= 0.760D-04 ANGLE= 114.5 DEGREES :DIRB : |BROYD|= 0.194D-02 |PRATT|= 0.644D-03 ANGLE= 114.8 DEGREES MSEC1 MIXING SCHEME WITH 0.040 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 6.6187065 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0443600 :CTO002: TOTAL CHARGE IN SPHERE 2 = 31.6462867 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 120.00000 120.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14812.658720 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 370.494 0.000 0.000 370.494 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 370.494 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 370.494000000 partial forces ------- FeSe.scf0 -------- --------- :ITE790:790. ITERATION --------- :NATO : 2 INDEPENDEND AND 4 TOTAL ATOMS IN UNITCELL SUBSTANCE: FeSe LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.12881 7.12881 10.43450 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 530.28024 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 80 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.31316E+00 :EFG001: EFG = 0.42978 *10**21 V / m**2 V20 TOT/SRF= 0.37220 -0.05149 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.21489 0.00000 0.00000 -0.21489 0.00000 0.00000 0.00000 -0.21489 0.00000 0.00000 -0.21489 0.00000 0.00000 0.00000 0.42978 0.00000 0.00000 0.42978 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 Se VCOUL-ZERO = 0.13078E+00 :EFG002: EFG = -4.14273 *10**21 V / m**2 V20 TOT/SRF= -3.58771 0.01027 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 2.07137 0.00000 0.00000 2.07137 0.00000 0.00000 0.00000 2.07137 0.00000 0.00000 2.07137 0.00000 0.00000 0.00000 -4.14273 0.00000 0.00000 -4.14273 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 1788.899 0.000 0.000 1788.899 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.5504591E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.5504591E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4440106E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4440106E-03 :DEN : DENSITY INTEGRALS = -6223.948102 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.65994 0.65261 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.42775 -0.65994 -0.76782 v5,v5c,v5x 0.17333 0.65261 -0.47928 :VZERY:v0,v0c,v0x -0.69296 0.00000 -0.69296 v5,v5c,v5x -0.69296 0.00000 -0.69296 :VZERX:v0,v0c,v0x 0.07553 0.75351 -0.67798 v5,v5c,v5x 0.07553 0.75351 -0.67798 ------- FeSe.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5675 E(BOTTOM)= -3.605 E(TOP)= -3.530 LOCAL ORBITAL :E2_0001: E( 2)= 0.2350 E(BOTTOM)= -0.010 E(TOP)= 0.480 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Se :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= 0.3000 APW+lo :E2_0002: E( 2)= -3.1250 E(BOTTOM)= -3.160 E(TOP)= -3.090 LOCAL ORBITAL :E0_0002: E( 0)= -1.0100 E(BOTTOM)= -1.550 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 551LOs: 54 RKM= 7.99 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5718018 -3.5718018 -3.5633342 -3.5633342 -3.5597339 :EIG00006: -3.5578542 -3.1218027 -3.1217433 -3.1212884 -3.1212673 :EIG00011: -3.1208823 -3.1208823 -3.1208344 -3.1208344 -3.1201732 :EIG00016: -3.1201299 -0.6606491 -0.5692326 -0.0392158 0.0778839 :EIG00021: 0.0945932 0.0945932 0.1501126 0.1592385 0.1592385 :EIG00026: 0.2833965 0.2863473 0.3280772 0.3439875 0.3439875 :EIG00031: 0.3771349 0.4275709 0.5276510 0.5276510 0.5881701 :EIG00036: 0.7357524 0.7979151 0.8920548 0.8920548 0.9149613 :EIG00041: 1.2867444 1.3448746 1.3578261 1.3700033 1.3755065 :EIG00046: 1.3789114 1.3789114 1.4300785 1.4678303 1.4678303 :EIG00051: 1.5871278 1.5871278 1.6774063 1.7094018 1.8902751 :EIG00056: 1.9660659 ******************************************************** :KPT : NUMBER OF K-POINTS: 819 ------- FeSe.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00022: 22 0.081919 0.146784 2.00000000 :BAN00023: 23 0.100281 0.157430 2.00000000 :BAN00024: 24 0.121044 0.179183 2.00000000 :BAN00025: 25 0.156234 0.239601 2.00000000 :BAN00026: 26 0.201023 0.287183 2.00000000 :BAN00027: 27 0.222092 0.299812 2.00000000 :BAN00028: 28 0.224270 0.328077 2.00000000 :BAN00029: 29 0.267831 0.357951 1.92512039 :BAN00030: 30 0.267831 0.357951 1.86136044 :BAN00031: 31 0.305277 0.453695 0.11772506 :BAN00032: 32 0.305542 0.454934 0.09579230 :BAN00033: 33 0.391962 0.527651 0.00000000 :BAN00034: 34 0.391962 0.527651 0.00000000 :BAN00035: 35 0.588170 0.851632 0.00000000 :BAN00036: 36 0.694948 0.862268 0.00000000 :BAN00037: 37 0.771261 0.970576 0.00000000 Energy to separate low and high energystates: -0.08922 :NLDA : NUMBER OF ELECTRONS = 60.000 :FLDA : F E R M I - ENERGY = 0.82856 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 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 = 13.046952 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3852 6.4397 6.1778 0.0345 2.1286 4.3111 0.0000 1.3606 1.2246 1.2418 2.3509 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0625 -0.6212 6.0476 -3.5349 0.0565 -0.6157 0.0065 -0.7518 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3227 0.0523 0.3921 0.1025 6.1213 0.2521 0.0281 0.1456 :VZZ001: EFG INSIDE SPHERE 1 = 0.584557 UP TO R = 2.38000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.646049 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.4031 2.186510.0434 0.0107 0.7440 1.4425 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: 1.2990 -0.5904 0.0147 -0.6847 9.9819 -3.1210 0.0002 -2.7260 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.1041 0.0794 2.1718 0.0998 0.0615 0.2122 0.0104 0.2508 :VZZ002: EFG INSIDE SPHERE 2 = -4.134414 UP TO R = 2.11000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 60.000000 :SUM : SUM OF EIGENVALUES = -103.145261428 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.0154306308 = 26.1581744648 sum_i Sigma_oo(i)*n(i)/2= 81.8175297561 *n/2= 81.8115004642 :EORB -0.705009323756 ------- FeSe.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.460955270 Ry :2S 001: 2S -59.386083679 Ry :2PP001: 2P* -51.088139042 Ry :2P 001: 2P -50.170730624 Ry :3S 001: 3S -6.058012514 Ry 2.ATOM Se 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 1418.402 0.000 0.000 -1418.402 :1S 002: 1S -918.025054941 Ry :2S 002: 2S -117.290855180 Ry :2PP002: 2P* -105.138419112 Ry :2P 002: 2P -102.069041926 Ry :3S 002: 3S -14.904254177 Ry :3PP002: 3P* -10.748958478 Ry :3P 002: 3P -10.317411364 Ry ------- FeSe.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.825746 0.000000 14883.056301 14888.882046 :RTO002: 2 54.270015 0.000000 39112.288793 39166.558808 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 6.6139570 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0460187 :NTO002: TOTAL CHARGE IN SPHERE 2 = 31.6456514 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 120.00000 119.99730 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 6.6187065 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0443600 :OTO002: TOTAL CHARGE IN SPHERE 2 = 31.6462867 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 120.00000 120.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0017330 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0005941 :DIS : CHARGE DISTANCE ( 0.0017330 for atom 1 spin 1) 0.0011635 :BIG check (qbig,qrms,qtot) 0.578D-03 0.916D-03 0.116D-02 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 8.77572 DISTAN 0.0000795 :CHARG: CLM CHARGE TOTAL 3.20592 DISTAN 0.0003258 :REDuction and DMIX in Broyd: 1.0977 0.2000 :INFO : Dynamic rescale 0.542D+01 :INFO : Number of Memory Steps 8 Skipping 266 :INFO : Reduction 1.2282 Expected 0.0401 Next 0.0314 All 1.2118 :INFO : Bounds 0.331D-01 0.200D+00 0.318D+01 0.331D-01 :DIRM : MEMORY 8/8 RESCALE 5.418 RED 1.228 PRED 0.040 NEXT 0.031 :INFO : DMIXM and Projections 0.331D-01 0.314D-01 :DIRP : |BROYD|= 0.128D-03 |PRATT|= 0.821D-04 ANGLE= 125.2 DEGREES :DIRB : |BROYD|= 0.610D-03 |PRATT|= 0.644D-03 ANGLE= 121.3 DEGREES MSEC1 MIXING SCHEME WITH 0.033 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 6.6187392 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0443402 :CTO002: TOTAL CHARGE IN SPHERE 2 = 31.6462901 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 120.00000 120.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14812.658774 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 370.497 0.000 0.000 370.497 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 370.497 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 370.497000000 partial forces ------- FeSe.scf0 -------- --------- :ITE791:791. ITERATION --------- :NATO : 2 INDEPENDEND AND 4 TOTAL ATOMS IN UNITCELL SUBSTANCE: FeSe LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.12881 7.12881 10.43450 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 530.28024 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 80 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.31316E+00 :EFG001: EFG = 0.42781 *10**21 V / m**2 V20 TOT/SRF= 0.37049 -0.05149 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.21390 0.00000 0.00000 -0.21390 0.00000 0.00000 0.00000 -0.21390 0.00000 0.00000 -0.21390 0.00000 0.00000 0.00000 0.42781 0.00000 0.00000 0.42781 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 Se VCOUL-ZERO = 0.13078E+00 :EFG002: EFG = -4.14569 *10**21 V / m**2 V20 TOT/SRF= -3.59027 0.01026 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 2.07284 0.00000 0.00000 2.07284 0.00000 0.00000 0.00000 2.07284 0.00000 0.00000 2.07284 0.00000 0.00000 0.00000 -4.14569 0.00000 0.00000 -4.14569 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 1789.019 0.000 0.000 1789.019 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.5504155E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.5504155E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4440304E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4440304E-03 :DEN : DENSITY INTEGRALS = -6223.947370 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.65995 0.65262 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.42777 -0.65995 -0.76782 v5,v5c,v5x 0.17333 0.65262 -0.47928 :VZERY:v0,v0c,v0x -0.69296 0.00000 -0.69296 v5,v5c,v5x -0.69296 0.00000 -0.69296 :VZERX:v0,v0c,v0x 0.07553 0.75351 -0.67798 v5,v5c,v5x 0.07553 0.75351 -0.67798 ------- FeSe.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5675 E(BOTTOM)= -3.605 E(TOP)= -3.530 LOCAL ORBITAL :E2_0001: E( 2)= 0.2350 E(BOTTOM)= -0.010 E(TOP)= 0.480 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Se :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= 0.3000 APW+lo :E2_0002: E( 2)= -3.1250 E(BOTTOM)= -3.160 E(TOP)= -3.090 LOCAL ORBITAL :E0_0002: E( 0)= -1.0100 E(BOTTOM)= -1.550 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 551LOs: 54 RKM= 7.99 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5718275 -3.5718275 -3.5633601 -3.5633601 -3.5597525 :EIG00006: -3.5578729 -3.1217986 -3.1217392 -3.1212843 -3.1212632 :EIG00011: -3.1208774 -3.1208774 -3.1208295 -3.1208295 -3.1201681 :EIG00016: -3.1201248 -0.6606478 -0.5692309 -0.0392176 0.0778735 :EIG00021: 0.0945838 0.0945838 0.1500917 0.1592345 0.1592345 :EIG00026: 0.2833810 0.2863346 0.3280539 0.3439726 0.3439726 :EIG00031: 0.3771095 0.4275702 0.5276436 0.5276436 0.5881702 :EIG00036: 0.7357453 0.7979106 0.8920521 0.8920521 0.9149599 :EIG00041: 1.2867440 1.3448730 1.3578273 1.3700015 1.3755065 :EIG00046: 1.3789080 1.3789080 1.4300788 1.4678306 1.4678306 :EIG00051: 1.5871278 1.5871278 1.6774079 1.7094007 1.8902776 :EIG00056: 1.9660593 ******************************************************** :KPT : NUMBER OF K-POINTS: 819 ------- FeSe.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00022: 22 0.081911 0.146779 2.00000000 :BAN00023: 23 0.100270 0.157410 2.00000000 :BAN00024: 24 0.121034 0.179178 2.00000000 :BAN00025: 25 0.156231 0.239581 2.00000000 :BAN00026: 26 0.201007 0.287167 2.00000000 :BAN00027: 27 0.222077 0.299801 2.00000000 :BAN00028: 28 0.224256 0.328054 2.00000000 :BAN00029: 29 0.267814 0.357937 1.92510976 :BAN00030: 30 0.267814 0.357937 1.86138199 :BAN00031: 31 0.305258 0.453686 0.11772061 :BAN00032: 32 0.305523 0.454925 0.09578765 :BAN00033: 33 0.391943 0.527644 0.00000000 :BAN00034: 34 0.391943 0.527644 0.00000000 :BAN00035: 35 0.588170 0.851630 0.00000000 :BAN00036: 36 0.694944 0.862265 0.00000000 :BAN00037: 37 0.771257 0.970571 0.00000000 Energy to separate low and high energystates: -0.08922 :NLDA : NUMBER OF ELECTRONS = 60.000 :FLDA : F E R M I - ENERGY = 0.82854 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 60.000 :FER : F E R M I - ENERGY = 0.42196 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.047064 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3852 6.4397 6.1779 0.0345 2.1286 4.3111 0.0000 1.3606 1.2246 1.2418 2.3509 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0625 -0.6212 6.0476 -3.5349 0.0565 -0.6157 0.0065 -0.7518 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3227 0.0523 0.3921 0.1025 6.1214 0.2521 0.0281 0.1456 :VZZ001: EFG INSIDE SPHERE 1 = 0.586330 UP TO R = 2.38000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.645992 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.4031 2.186510.0434 0.0107 0.7440 1.4425 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: 1.2990 -0.5904 0.0147 -0.6847 9.9819 -3.1210 0.0002 -2.7260 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.1041 0.0794 2.1717 0.0998 0.0615 0.2122 0.0104 0.2508 :VZZ002: EFG INSIDE SPHERE 2 = -4.133469 UP TO R = 2.11000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 60.000000 :SUM : SUM OF EIGENVALUES = -103.145706871 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.0154306308 = 26.1581744648 sum_i Sigma_oo(i)*n(i)/2= 81.8175297561 *n/2= 81.8115004642 :EORB -0.705009323756 ------- FeSe.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.460968722 Ry :2S 001: 2S -59.386106104 Ry :2PP001: 2P* -51.088160393 Ry :2P 001: 2P -50.170752068 Ry :3S 001: 3S -6.058036789 Ry 2.ATOM Se 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 1418.502 0.000 0.000 -1418.502 :1S 002: 1S -918.025049003 Ry :2S 002: 2S -117.290849742 Ry :2PP002: 2P* -105.138413594 Ry :2P 002: 2P -102.069036418 Ry :3S 002: 3S -14.904249493 Ry :3PP002: 3P* -10.748953802 Ry :3P 002: 3P -10.317406704 Ry ------- FeSe.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.825803 0.000000 14883.056261 14888.882063 :RTO002: 2 54.269972 0.000000 39112.288733 39166.558706 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 6.6138457 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0461309 :NTO002: TOTAL CHARGE IN SPHERE 2 = 31.6455948 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 120.00000 119.99730 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 6.6187392 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0443402 :OTO002: TOTAL CHARGE IN SPHERE 2 = 31.6462901 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 120.00000 120.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0018620 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0006479 :DIS : CHARGE DISTANCE ( 0.0018620 for atom 1 spin 1) 0.0012549 :BIG check (qbig,qrms,qtot) 0.621D-03 0.986D-03 0.125D-02 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 8.77574 DISTAN 0.0000861 :CHARG: CLM CHARGE TOTAL 3.20592 DISTAN 0.0003498 :REDuction and DMIX in Broyd: 1.0975 0.2000 :INFO : Dynamic rescale 0.643D+01 :INFO : Number of Memory Steps 8 Skipping 267 :INFO : Reduction 1.0782 Expected 0.0314 Next 0.0697 All 1.0737 :INFO : Bounds 0.308D-01 0.200D+00 0.144D+01 0.308D-01 :DIRM : MEMORY 8/8 RESCALE 6.431 RED 1.078 PRED 0.031 NEXT 0.070 :INFO : DMIXM and Projections 0.308D-01 0.697D-01 :DIRP : |BROYD|= 0.198D-02 |PRATT|= 0.982D-04 ANGLE= 52.6 DEGREES :DIRB : |BROYD|= 0.815D-02 |PRATT|= 0.647D-03 ANGLE= 55.5 DEGREES MSEC1 MIXING SCHEME WITH 0.031 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 6.6182314 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0446182 :CTO002: TOTAL CHARGE IN SPHERE 2 = 31.6462661 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 120.00000 120.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14812.658798 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 370.517 0.000 0.000 370.517 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 370.517 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 370.517000000 partial forces ------- FeSe.scf0 -------- --------- :ITE792:792. ITERATION --------- :NATO : 2 INDEPENDEND AND 4 TOTAL ATOMS IN UNITCELL SUBSTANCE: FeSe LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.12881 7.12881 10.43450 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 530.28024 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 80 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.31316E+00 :EFG001: EFG = 0.46475 *10**21 V / m**2 V20 TOT/SRF= 0.40248 -0.05150 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.23237 0.00000 0.00000 -0.23237 0.00000 0.00000 0.00000 -0.23237 0.00000 0.00000 -0.23237 0.00000 0.00000 0.00000 0.46475 0.00000 0.00000 0.46475 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 Se VCOUL-ZERO = 0.13075E+00 :EFG002: EFG = -4.11090 *10**21 V / m**2 V20 TOT/SRF= -3.56014 0.01036 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 2.05545 0.00000 0.00000 2.05545 0.00000 0.00000 0.00000 2.05545 0.00000 0.00000 2.05545 0.00000 0.00000 0.00000 -4.11090 0.00000 0.00000 -4.11090 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 1787.338 0.000 0.000 1787.338 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.5508719E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.5508719E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4438503E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4438503E-03 :DEN : DENSITY INTEGRALS = -6223.960891 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.65975 0.65254 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.42753 -0.65975 -0.76778 v5,v5c,v5x 0.17328 0.65254 -0.47926 :VZERY:v0,v0c,v0x -0.69294 0.00000 -0.69294 v5,v5c,v5x -0.69294 0.00000 -0.69294 :VZERX:v0,v0c,v0x 0.07553 0.75347 -0.67794 v5,v5c,v5x 0.07553 0.75347 -0.67794 ------- FeSe.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5675 E(BOTTOM)= -3.605 E(TOP)= -3.530 LOCAL ORBITAL :E2_0001: E( 2)= 0.2350 E(BOTTOM)= -0.010 E(TOP)= 0.480 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Se :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= 0.3000 APW+lo :E2_0002: E( 2)= -3.1250 E(BOTTOM)= -3.160 E(TOP)= -3.090 LOCAL ORBITAL :E0_0002: E( 0)= -1.0100 E(BOTTOM)= -1.550 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 551LOs: 54 RKM= 7.99 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5714423 -3.5714423 -3.5629724 -3.5629724 -3.5595038 :EIG00006: -3.5576237 -3.1218290 -3.1217695 -3.1213153 -3.1212943 :EIG00011: -3.1209162 -3.1209162 -3.1208684 -3.1208684 -3.1202096 :EIG00016: -3.1201664 -0.6606558 -0.5692435 -0.0391888 0.0780332 :EIG00021: 0.0947181 0.0947181 0.1504018 0.1592958 0.1592958 :EIG00026: 0.2835936 0.2865118 0.3284057 0.3441824 0.3441824 :EIG00031: 0.3774910 0.4275906 0.5277543 0.5277543 0.5881734 :EIG00036: 0.7358581 0.7979708 0.8920934 0.8920934 0.9149772 :EIG00041: 1.2867573 1.3448975 1.3578169 1.3700359 1.3755094 :EIG00046: 1.3789541 1.3789541 1.4300793 1.4678327 1.4678327 :EIG00051: 1.5871365 1.5871365 1.6773933 1.7094168 1.8902527 :EIG00056: 1.9661605 ******************************************************** :KPT : NUMBER OF K-POINTS: 819 ------- FeSe.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00022: 22 0.082030 0.146856 2.00000000 :BAN00023: 23 0.100414 0.157715 2.00000000 :BAN00024: 24 0.121175 0.179263 2.00000000 :BAN00025: 25 0.156394 0.239876 2.00000000 :BAN00026: 26 0.201238 0.287384 2.00000000 :BAN00027: 27 0.222297 0.299948 2.00000000 :BAN00028: 28 0.224445 0.328406 2.00000000 :BAN00029: 29 0.268059 0.358132 1.92528585 :BAN00030: 30 0.268059 0.358132 1.86109264 :BAN00031: 31 0.305525 0.453828 0.11778079 :BAN00032: 32 0.305790 0.455064 0.09584071 :BAN00033: 33 0.392217 0.527754 0.00000000 :BAN00034: 34 0.392217 0.527754 0.00000000 :BAN00035: 35 0.588173 0.851665 0.00000000 :BAN00036: 36 0.695010 0.862305 0.00000000 :BAN00037: 37 0.771325 0.970646 0.00000000 Energy to separate low and high energystates: -0.08919 :NLDA : NUMBER OF ELECTRONS = 60.000 :FLDA : F E R M I - ENERGY = 0.82878 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 60.000 :FER : F E R M I - ENERGY = 0.42220 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.045507 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3852 6.4398 6.1763 0.0345 2.1286 4.3111 0.0000 1.3606 1.2239 1.2413 2.3505 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0625 -0.6213 6.0476 -3.5346 0.0564 -0.6157 0.0065 -0.7518 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3227 0.0524 0.3922 0.1026 6.1199 0.2523 0.0281 0.1457 :VZZ001: EFG INSIDE SPHERE 1 = 0.550367 UP TO R = 2.38000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.646752 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.4031 2.187210.0434 0.0107 0.7443 1.4429 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: 1.2990 -0.5904 0.0147 -0.6848 9.9819 -3.1210 0.0002 -2.7262 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.1041 0.0795 2.1725 0.0999 0.0615 0.2124 0.0105 0.2510 :VZZ002: EFG INSIDE SPHERE 2 = -4.146112 UP TO R = 2.11000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 60.000000 :SUM : SUM OF EIGENVALUES = -103.138546563 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.0154306308 = 26.1581744648 sum_i Sigma_oo(i)*n(i)/2= 81.8175297561 *n/2= 81.8115004642 :EORB -0.705009323756 ------- FeSe.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.460720860 Ry :2S 001: 2S -59.385746938 Ry :2PP001: 2P* -51.087814060 Ry :2P 001: 2P -50.170404632 Ry :3S 001: 3S -6.057683148 Ry 2.ATOM Se 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 1417.159 0.000 0.000 -1417.159 :1S 002: 1S -918.025085970 Ry :2S 002: 2S -117.290886272 Ry :2PP002: 2P* -105.138450183 Ry :2P 002: 2P -102.069073009 Ry :3S 002: 3S -14.904285854 Ry :3PP002: 3P* -10.748990137 Ry :3P 002: 3P -10.317443025 Ry ------- FeSe.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.825153 0.000000 14883.055759 14888.880912 :RTO002: 2 54.270312 0.000000 39112.289699 39166.560011 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 6.6154412 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0445739 :NTO002: TOTAL CHARGE IN SPHERE 2 = 31.6463540 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 120.00000 119.99730 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 6.6182314 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0446182 :OTO002: TOTAL CHARGE IN SPHERE 2 = 31.6462661 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 120.00000 120.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0001040 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000740 :DIS : CHARGE DISTANCE ( 0.0001040 for atom 1 spin 1) 0.0000890 :BIG check (qbig,qrms,qtot) 0.347D-04 0.638D-04 0.890D-04 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 8.77560 DISTAN 0.0000183 :CHARG: CLM CHARGE TOTAL 3.20592 DISTAN 0.0000203 :REDuction and DMIX in Broyd: 1.0998 0.2000 :INFO : Dynamic rescale 0.569D+01 :INFO : Number of Memory Steps 8 Skipping 268 :INFO : Reduction 0.1559 Expected 0.0697 Next 0.8566 All 0.0641 :INFO : Bounds 0.616D-01 0.200D+00 0.117D+00 0.616D-01 :DIRM : MEMORY 8/8 RESCALE 5.686 RED 0.156 PRED 0.070 NEXT 0.857 :INFO : DMIXM and Projections 0.616D-01 0.857D+00 :DIRP : |BROYD|= 0.224D-03 |PRATT|= 0.370D-04 ANGLE= 39.1 DEGREES :DIRB : |BROYD|= 0.437D-03 |PRATT|= 0.827D-04 ANGLE= 58.6 DEGREES MSEC1 MIXING SCHEME WITH 0.062 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 6.6182087 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0446240 :CTO002: TOTAL CHARGE IN SPHERE 2 = 31.6462717 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 120.00000 120.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14812.658466 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 370.179 0.000 0.000 370.179 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 370.179 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 370.179000000 partial forces ------- FeSe.scf0 -------- --------- :ITE793:793. ITERATION --------- :NATO : 2 INDEPENDEND AND 4 TOTAL ATOMS IN UNITCELL SUBSTANCE: FeSe LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.12881 7.12881 10.43450 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 530.28024 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 80 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.31316E+00 :EFG001: EFG = 0.46631 *10**21 V / m**2 V20 TOT/SRF= 0.40384 -0.05152 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.23316 0.00000 0.00000 -0.23316 0.00000 0.00000 0.00000 -0.23316 0.00000 0.00000 -0.23316 0.00000 0.00000 0.00000 0.46631 0.00000 0.00000 0.46631 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 Se VCOUL-ZERO = 0.13075E+00 :EFG002: EFG = -4.11388 *10**21 V / m**2 V20 TOT/SRF= -3.56272 0.01036 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 2.05694 0.00000 0.00000 2.05694 0.00000 0.00000 0.00000 2.05694 0.00000 0.00000 2.05694 0.00000 0.00000 0.00000 -4.11388 0.00000 0.00000 -4.11388 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 1787.483 0.000 0.000 1787.483 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.5507907E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.5507907E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4439079E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4439079E-03 :DEN : DENSITY INTEGRALS = -6223.962065 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.65976 0.65255 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.42755 -0.65976 -0.76779 v5,v5c,v5x 0.17328 0.65255 -0.47926 :VZERY:v0,v0c,v0x -0.69294 0.00000 -0.69294 v5,v5c,v5x -0.69294 0.00000 -0.69294 :VZERX:v0,v0c,v0x 0.07553 0.75347 -0.67794 v5,v5c,v5x 0.07553 0.75347 -0.67794 ------- FeSe.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5675 E(BOTTOM)= -3.605 E(TOP)= -3.530 LOCAL ORBITAL :E2_0001: E( 2)= 0.2350 E(BOTTOM)= -0.010 E(TOP)= 0.480 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Se :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= 0.3000 APW+lo :E2_0002: E( 2)= -3.1250 E(BOTTOM)= -3.160 E(TOP)= -3.090 LOCAL ORBITAL :E0_0002: E( 0)= -1.0100 E(BOTTOM)= -1.550 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 551LOs: 54 RKM= 7.99 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5714383 -3.5714383 -3.5629684 -3.5629684 -3.5595039 :EIG00006: -3.5576239 -3.1218182 -3.1217587 -3.1213046 -3.1212836 :EIG00011: -3.1209046 -3.1209046 -3.1208568 -3.1208568 -3.1201976 :EIG00016: -3.1201544 -0.6606529 -0.5692400 -0.0391879 0.0780349 :EIG00021: 0.0947194 0.0947194 0.1504029 0.1592979 0.1592979 :EIG00026: 0.2835942 0.2865133 0.3284092 0.3441835 0.3441835 :EIG00031: 0.3774942 0.4275947 0.5277575 0.5277575 0.5881748 :EIG00036: 0.7358608 0.7979711 0.8920937 0.8920937 0.9149780 :EIG00041: 1.2867603 1.3448989 1.3578191 1.3700390 1.3755103 :EIG00046: 1.3789534 1.3789534 1.4300811 1.4678355 1.4678355 :EIG00051: 1.5871400 1.5871400 1.6773966 1.7094178 1.8902562 :EIG00056: 1.9661623 ******************************************************** :KPT : NUMBER OF K-POINTS: 819 ------- FeSe.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00022: 22 0.082031 0.146859 2.00000000 :BAN00023: 23 0.100417 0.157716 2.00000000 :BAN00024: 24 0.121176 0.179265 2.00000000 :BAN00025: 25 0.156395 0.239878 2.00000000 :BAN00026: 26 0.201239 0.287385 2.00000000 :BAN00027: 27 0.222297 0.299950 2.00000000 :BAN00028: 28 0.224445 0.328409 2.00000000 :BAN00029: 29 0.268059 0.358133 1.92528779 :BAN00030: 30 0.268059 0.358133 1.86109633 :BAN00031: 31 0.305526 0.453831 0.11777802 :BAN00032: 32 0.305791 0.455067 0.09583786 :BAN00033: 33 0.392219 0.527758 0.00000000 :BAN00034: 34 0.392219 0.527758 0.00000000 :BAN00035: 35 0.588175 0.851666 0.00000000 :BAN00036: 36 0.695013 0.862307 0.00000000 :BAN00037: 37 0.771327 0.970647 0.00000000 Energy to separate low and high energystates: -0.08919 :NLDA : NUMBER OF ELECTRONS = 60.000 :FLDA : F E R M I - ENERGY = 0.82878 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 60.000 :FER : F E R M I - ENERGY = 0.42205 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.046558 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3852 6.4397 6.1775 0.0345 2.1285 4.3111 0.0000 1.3627 1.2246 1.2399 2.3502 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0625 -0.6212 6.0476 -3.5345 0.0564 -0.6157 0.0065 -0.7518 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3227 0.0523 0.3921 0.1026 6.1210 0.2522 0.0281 0.1455 :VZZ001: EFG INSIDE SPHERE 1 = 0.476009 UP TO R = 2.38000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.645938 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.4031 2.186410.0434 0.0107 0.7441 1.4423 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: 1.2990 -0.5904 0.0147 -0.6848 9.9819 -3.1210 0.0002 -2.7263 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.1041 0.0797 2.1717 0.0998 0.0615 0.2121 0.0105 0.2509 :VZZ002: EFG INSIDE SPHERE 2 = -4.167245 UP TO R = 2.11000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 60.000000 :SUM : SUM OF EIGENVALUES = -103.140720669 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.0125983109 = 26.1570656974 sum_i Sigma_oo(i)*n(i)/2= 81.8106491471 *n/2= 81.8172953584 :EORB -0.706277500962 ------- FeSe.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.460700456 Ry :2S 001: 2S -59.385733252 Ry :2PP001: 2P* -51.087799409 Ry :2P 001: 2P -50.170390065 Ry :3S 001: 3S -6.057680265 Ry 2.ATOM Se 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 1417.274 0.000 0.000 -1417.274 :1S 002: 1S -918.025066750 Ry :2S 002: 2S -117.290869301 Ry :2PP002: 2P* -105.138432812 Ry :2P 002: 2P -102.069055693 Ry :3S 002: 3S -14.904274101 Ry :3PP002: 3P* -10.748978436 Ry :3P 002: 3P -10.317431438 Ry ------- FeSe.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.824582 0.000000 14883.055352 14888.879934 :RTO002: 2 54.269081 0.000000 39112.289755 39166.558835 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 6.6149661 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0456253 :NTO002: TOTAL CHARGE IN SPHERE 2 = 31.6455401 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 120.00000 119.99730 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 6.6182087 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0446240 :OTO002: TOTAL CHARGE IN SPHERE 2 = 31.6462717 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 120.00000 120.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0007195 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0006613 :DIS : CHARGE DISTANCE ( 0.0007195 for atom 1 spin 1) 0.0006904 :BIG check (qbig,qrms,qtot) 0.240D-03 0.489D-03 0.690D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 8.77570 DISTAN 0.0001108 :CHARG: CLM CHARGE TOTAL 3.20592 DISTAN 0.0001676 :REDuction and DMIX in Broyd: 1.0986 0.2000 :INFO : Dynamic rescale 0.535D+01 :INFO : Number of Memory Steps 8 Skipping 269 :INFO : Reduction 7.2491 Expected 0.8566 Next 0.0736 All 7.9203 :INFO : Bounds 0.308D-01 0.200D+00 0.136D+01 0.308D-01 :DIRM : MEMORY 8/8 RESCALE 5.349 RED 7.249 PRED 0.857 NEXT 0.074 :INFO : DMIXM and Projections 0.308D-01 0.736D-01 :DIRP : |BROYD|= 0.310D-04 |PRATT|= 0.105D-03 ANGLE= 79.2 DEGREES :DIRB : |BROYD|= 0.111D-03 |PRATT|= 0.324D-03 ANGLE= 62.5 DEGREES MSEC1 MIXING SCHEME WITH 0.031 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 6.6182004 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0446297 :CTO002: TOTAL CHARGE IN SPHERE 2 = 31.6462701 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 120.00000 120.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14812.662220 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 370.209 0.000 0.000 370.209 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 370.209 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 370.209000000 partial forces ------- FeSe.scf0 -------- --------- :ITE794:794. ITERATION --------- :NATO : 2 INDEPENDEND AND 4 TOTAL ATOMS IN UNITCELL SUBSTANCE: FeSe LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.12881 7.12881 10.43450 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 530.28024 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 80 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.31316E+00 :EFG001: EFG = 0.46709 *10**21 V / m**2 V20 TOT/SRF= 0.40451 -0.05151 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.23354 0.00000 0.00000 -0.23354 0.00000 0.00000 0.00000 -0.23354 0.00000 0.00000 -0.23354 0.00000 0.00000 0.00000 0.46709 0.00000 0.00000 0.46709 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 Se VCOUL-ZERO = 0.13075E+00 :EFG002: EFG = -4.11346 *10**21 V / m**2 V20 TOT/SRF= -3.56236 0.01035 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 2.05673 0.00000 0.00000 2.05673 0.00000 0.00000 0.00000 2.05673 0.00000 0.00000 2.05673 0.00000 0.00000 0.00000 -4.11346 0.00000 0.00000 -4.11346 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 1787.425 0.000 0.000 1787.425 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.5508065E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.5508065E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4439091E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4439091E-03 :DEN : DENSITY INTEGRALS = -6223.962246 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.65975 0.65254 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.42754 -0.65975 -0.76779 v5,v5c,v5x 0.17328 0.65254 -0.47926 :VZERY:v0,v0c,v0x -0.69294 0.00000 -0.69294 v5,v5c,v5x -0.69294 0.00000 -0.69294 :VZERX:v0,v0c,v0x 0.07553 0.75347 -0.67794 v5,v5c,v5x 0.07553 0.75347 -0.67794 ------- FeSe.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5675 E(BOTTOM)= -3.605 E(TOP)= -3.530 LOCAL ORBITAL :E2_0001: E( 2)= 0.2350 E(BOTTOM)= -0.010 E(TOP)= 0.480 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Se :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= 0.3000 APW+lo :E2_0002: E( 2)= -3.1250 E(BOTTOM)= -3.160 E(TOP)= -3.090 LOCAL ORBITAL :E0_0002: E( 0)= -1.0100 E(BOTTOM)= -1.550 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 551LOs: 54 RKM= 7.99 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5714290 -3.5714290 -3.5629591 -3.5629591 -3.5594976 :EIG00006: -3.5576175 -3.1218217 -3.1217622 -3.1213082 -3.1212871 :EIG00011: -3.1209081 -3.1209081 -3.1208603 -3.1208603 -3.1202012 :EIG00016: -3.1201580 -0.6606534 -0.5692407 -0.0391868 0.0780396 :EIG00021: 0.0947227 0.0947227 0.1504108 0.1592991 0.1592991 :EIG00026: 0.2835994 0.2865174 0.3284183 0.3441886 0.3441886 :EIG00031: 0.3775033 0.4275947 0.5277596 0.5277596 0.5881750 :EIG00036: 0.7358640 0.7979724 0.8920949 0.8920949 0.9149778 :EIG00041: 1.2867602 1.3448987 1.3578187 1.3700390 1.3755106 :EIG00046: 1.3789553 1.3789553 1.4300807 1.4678347 1.4678347 :EIG00051: 1.5871395 1.5871395 1.6773963 1.7094185 1.8902559 :EIG00056: 1.9661643 ******************************************************** :KPT : NUMBER OF K-POINTS: 819 ------- FeSe.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00022: 22 0.082034 0.146860 2.00000000 :BAN00023: 23 0.100420 0.157724 2.00000000 :BAN00024: 24 0.121180 0.179266 2.00000000 :BAN00025: 25 0.156403 0.239885 2.00000000 :BAN00026: 26 0.201245 0.287390 2.00000000 :BAN00027: 27 0.222303 0.299953 2.00000000 :BAN00028: 28 0.224450 0.328418 2.00000000 :BAN00029: 29 0.268066 0.358138 1.92529206 :BAN00030: 30 0.268066 0.358138 1.86108897 :BAN00031: 31 0.305532 0.453834 0.11777985 :BAN00032: 32 0.305797 0.455070 0.09583911 :BAN00033: 33 0.392225 0.527760 0.00000000 :BAN00034: 34 0.392225 0.527760 0.00000000 :BAN00035: 35 0.588175 0.851667 0.00000000 :BAN00036: 36 0.695014 0.862308 0.00000000 :BAN00037: 37 0.771328 0.970649 0.00000000 Energy to separate low and high energystates: -0.08919 :NLDA : NUMBER OF ELECTRONS = 60.000 :FLDA : F E R M I - ENERGY = 0.82878 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 60.000 :FER : F E R M I - ENERGY = 0.42206 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.046515 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3852 6.4397 6.1774 0.0345 2.1285 4.3111 0.0000 1.3627 1.2246 1.2399 2.3502 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0625 -0.6212 6.0476 -3.5345 0.0564 -0.6157 0.0065 -0.7518 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3227 0.0523 0.3921 0.1026 6.1210 0.2522 0.0281 0.1455 :VZZ001: EFG INSIDE SPHERE 1 = 0.475249 UP TO R = 2.38000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.645960 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.4031 2.186410.0434 0.0107 0.7441 1.4423 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: 1.2990 -0.5904 0.0147 -0.6848 9.9819 -3.1210 0.0002 -2.7263 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.1041 0.0797 2.1717 0.0998 0.0615 0.2121 0.0105 0.2509 :VZZ002: EFG INSIDE SPHERE 2 = -4.167538 UP TO R = 2.11000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 60.000000 :SUM : SUM OF EIGENVALUES = -103.140598129 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.0125983109 = 26.1570656974 sum_i Sigma_oo(i)*n(i)/2= 81.8106491471 *n/2= 81.8172953584 :EORB -0.706277500962 ------- FeSe.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.460689344 Ry :2S 001: 2S -59.385722382 Ry :2PP001: 2P* -51.087788471 Ry :2P 001: 2P -50.170379134 Ry :3S 001: 3S -6.057671666 Ry 2.ATOM Se 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 1417.240 0.000 0.000 -1417.240 :1S 002: 1S -918.025073952 Ry :2S 002: 2S -117.290875303 Ry :2PP002: 2P* -105.138439027 Ry :2P 002: 2P -102.069061879 Ry :3S 002: 3S -14.904277754 Ry :3PP002: 3P* -10.748982083 Ry :3P 002: 3P -10.317435043 Ry ------- FeSe.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.824552 0.000000 14883.055325 14888.879877 :RTO002: 2 54.269094 0.000000 39112.289833 39166.558927 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 6.6150062 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0455824 :NTO002: TOTAL CHARGE IN SPHERE 2 = 31.6455630 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 120.00000 119.99730 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 6.6182004 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0446297 :OTO002: TOTAL CHARGE IN SPHERE 2 = 31.6462701 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 120.00000 120.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0006937 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0006403 :DIS : CHARGE DISTANCE ( 0.0006937 for atom 1 spin 1) 0.0006670 :BIG check (qbig,qrms,qtot) 0.231D-03 0.472D-03 0.667D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 8.77569 DISTAN 0.0001089 :CHARG: CLM CHARGE TOTAL 3.20592 DISTAN 0.0001633 :REDuction and DMIX in Broyd: 1.0987 0.2000 :INFO : Dynamic rescale 0.503D+01 :INFO : Number of Memory Steps 8 Skipping 270 :INFO : Reduction 0.9782 Expected 0.0736 Next 0.0652 All 0.9749 :INFO : Bounds 0.316D-01 0.200D+00 0.153D+01 0.316D-01 :DIRM : MEMORY 8/8 RESCALE 5.026 RED 0.978 PRED 0.074 NEXT 0.065 :INFO : DMIXM and Projections 0.316D-01 0.652D-01 :DIRP : |BROYD|= 0.102D-03 |PRATT|= 0.996D-04 ANGLE= 105.7 DEGREES :DIRB : |BROYD|= 0.315D-03 |PRATT|= 0.322D-03 ANGLE= 121.0 DEGREES MSEC1 MIXING SCHEME WITH 0.032 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 6.6181921 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0446292 :CTO002: TOTAL CHARGE IN SPHERE 2 = 31.6462748 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 120.00000 120.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14812.662210 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 370.185 0.000 0.000 370.185 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 370.185 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 370.185000000 partial forces ------- FeSe.scf0 -------- --------- :ITE795:795. ITERATION --------- :NATO : 2 INDEPENDEND AND 4 TOTAL ATOMS IN UNITCELL SUBSTANCE: FeSe LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.12881 7.12881 10.43450 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 530.28024 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 80 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.31316E+00 :EFG001: EFG = 0.46864 *10**21 V / m**2 V20 TOT/SRF= 0.40586 -0.05153 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.23432 0.00000 0.00000 -0.23432 0.00000 0.00000 0.00000 -0.23432 0.00000 0.00000 -0.23432 0.00000 0.00000 0.00000 0.46864 0.00000 0.00000 0.46864 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 Se VCOUL-ZERO = 0.13075E+00 :EFG002: EFG = -4.11374 *10**21 V / m**2 V20 TOT/SRF= -3.56261 0.01036 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 2.05687 0.00000 0.00000 2.05687 0.00000 0.00000 0.00000 2.05687 0.00000 0.00000 2.05687 0.00000 0.00000 0.00000 -4.11374 0.00000 0.00000 -4.11374 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 1787.444 0.000 0.000 1787.444 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.5507767E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.5507767E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4439147E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4439147E-03 :DEN : DENSITY INTEGRALS = -6223.962701 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.65976 0.65255 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.42755 -0.65976 -0.76779 v5,v5c,v5x 0.17328 0.65255 -0.47926 :VZERY:v0,v0c,v0x -0.69294 0.00000 -0.69294 v5,v5c,v5x -0.69294 0.00000 -0.69294 :VZERX:v0,v0c,v0x 0.07554 0.75347 -0.67794 v5,v5c,v5x 0.07554 0.75347 -0.67794 ------- FeSe.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5675 E(BOTTOM)= -3.605 E(TOP)= -3.530 LOCAL ORBITAL :E2_0001: E( 2)= 0.2350 E(BOTTOM)= -0.010 E(TOP)= 0.480 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Se :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= 0.3000 APW+lo :E2_0002: E( 2)= -3.1250 E(BOTTOM)= -3.160 E(TOP)= -3.090 LOCAL ORBITAL :E0_0002: E( 0)= -1.0100 E(BOTTOM)= -1.550 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 551LOs: 54 RKM= 7.99 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5714294 -3.5714294 -3.5629595 -3.5629595 -3.5595043 :EIG00006: -3.5576243 -3.1218134 -3.1217539 -3.1212999 -3.1212788 :EIG00011: -3.1208998 -3.1208998 -3.1208519 -3.1208519 -3.1201928 :EIG00016: -3.1201495 -0.6606516 -0.5692384 -0.0391873 0.0780389 :EIG00021: 0.0947213 0.0947213 0.1504100 0.1592996 0.1592996 :EIG00026: 0.2835955 0.2865147 0.3284177 0.3441860 0.3441860 :EIG00031: 0.3775036 0.4275968 0.5277600 0.5277600 0.5881755 :EIG00036: 0.7358640 0.7979714 0.8920950 0.8920950 0.9149780 :EIG00041: 1.2867614 1.3448998 1.3578198 1.3700411 1.3755105 :EIG00046: 1.3789537 1.3789537 1.4300819 1.4678367 1.4678367 :EIG00051: 1.5871415 1.5871415 1.6773972 1.7094179 1.8902569 :EIG00056: 1.9661652 ******************************************************** :KPT : NUMBER OF K-POINTS: 819 ------- FeSe.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00022: 22 0.082033 0.146861 2.00000000 :BAN00023: 23 0.100421 0.157723 2.00000000 :BAN00024: 24 0.121179 0.179266 2.00000000 :BAN00025: 25 0.156402 0.239883 2.00000000 :BAN00026: 26 0.201242 0.287386 2.00000000 :BAN00027: 27 0.222302 0.299951 2.00000000 :BAN00028: 28 0.224447 0.328418 2.00000000 :BAN00029: 29 0.268062 0.358136 1.92529422 :BAN00030: 30 0.268062 0.358136 1.86109299 :BAN00031: 31 0.305529 0.453834 0.11777730 :BAN00032: 32 0.305793 0.455070 0.09583549 :BAN00033: 33 0.392223 0.527760 0.00000000 :BAN00034: 34 0.392223 0.527760 0.00000000 :BAN00035: 35 0.588176 0.851667 0.00000000 :BAN00036: 36 0.695014 0.862309 0.00000000 :BAN00037: 37 0.771329 0.970650 0.00000000 Energy to separate low and high energystates: -0.08919 :NLDA : NUMBER OF ELECTRONS = 60.000 :FLDA : F E R M I - ENERGY = 0.82878 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 60.000 :FER : F E R M I - ENERGY = 0.42206 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.046543 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3852 6.4397 6.1774 0.0345 2.1285 4.3111 0.0000 1.3627 1.2246 1.2399 2.3503 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0625 -0.6212 6.0476 -3.5345 0.0564 -0.6157 0.0065 -0.7518 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3227 0.0523 0.3921 0.1026 6.1210 0.2522 0.0281 0.1455 :VZZ001: EFG INSIDE SPHERE 1 = 0.473324 UP TO R = 2.38000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.645941 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.4031 2.186410.0434 0.0107 0.7441 1.4423 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: 1.2990 -0.5904 0.0147 -0.6848 9.9819 -3.1210 0.0002 -2.7263 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.1041 0.0797 2.1717 0.0998 0.0615 0.2121 0.0105 0.2509 :VZZ002: EFG INSIDE SPHERE 2 = -4.167417 UP TO R = 2.11000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 60.000000 :SUM : SUM OF EIGENVALUES = -103.140478696 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.0125983109 = 26.1570656974 sum_i Sigma_oo(i)*n(i)/2= 81.8106491471 *n/2= 81.8172953584 :EORB -0.706277500962 ------- FeSe.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.460696385 Ry :2S 001: 2S -59.385726389 Ry :2PP001: 2P* -51.087792859 Ry :2P 001: 2P -50.170383487 Ry :3S 001: 3S -6.057674142 Ry 2.ATOM Se 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 1417.247 0.000 0.000 -1417.247 :1S 002: 1S -918.025056946 Ry :2S 002: 2S -117.290861244 Ry :2PP002: 2P* -105.138424459 Ry :2P 002: 2P -102.069047381 Ry :3S 002: 3S -14.904269115 Ry :3PP002: 3P* -10.748973463 Ry :3P 002: 3P -10.317426523 Ry ------- FeSe.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.824594 0.000000 14883.055257 14888.879851 :RTO002: 2 54.269045 0.000000 39112.289734 39166.558779 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 6.6149906 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0456097 :NTO002: TOTAL CHARGE IN SPHERE 2 = 31.6455435 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 120.00000 119.99730 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 6.6181921 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0446292 :OTO002: TOTAL CHARGE IN SPHERE 2 = 31.6462748 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 120.00000 120.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0007115 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0006591 :DIS : CHARGE DISTANCE ( 0.0007115 for atom 1 spin 1) 0.0006853 :BIG check (qbig,qrms,qtot) 0.237D-03 0.485D-03 0.685D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 8.77573 DISTAN 0.0001117 :CHARG: CLM CHARGE TOTAL 3.20592 DISTAN 0.0001688 :REDuction and DMIX in Broyd: 1.0986 0.2000 :INFO : Dynamic rescale 0.476D+01 :INFO : Number of Memory Steps 8 Skipping 271 :INFO : Reduction 1.0301 Expected 0.0652 Next 0.0718 All 1.0332 :INFO : Bounds 0.306D-01 0.200D+00 0.139D+01 0.306D-01 :DIRM : MEMORY 8/8 RESCALE 4.757 RED 1.030 PRED 0.065 NEXT 0.072 :INFO : DMIXM and Projections 0.306D-01 0.718D-01 :DIRP : |BROYD|= 0.497D-04 |PRATT|= 0.936D-04 ANGLE= 92.7 DEGREES :DIRB : |BROYD|= 0.111D-03 |PRATT|= 0.320D-03 ANGLE= 79.0 DEGREES MSEC1 MIXING SCHEME WITH 0.031 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 6.6181981 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0446279 :CTO002: TOTAL CHARGE IN SPHERE 2 = 31.6462731 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 120.00000 120.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14812.662216 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 370.197 0.000 0.000 370.197 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 370.197 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 370.197000000 partial forces ------- FeSe.scf0 -------- --------- :ITE796:796. ITERATION --------- :NATO : 2 INDEPENDEND AND 4 TOTAL ATOMS IN UNITCELL SUBSTANCE: FeSe LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.12881 7.12881 10.43450 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 530.28024 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 80 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.31316E+00 :EFG001: EFG = 0.46911 *10**21 V / m**2 V20 TOT/SRF= 0.40626 -0.05151 V22 TOT/SRF= 0.00000 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 0.46911 0.00000 0.00000 0.46911 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 Se VCOUL-ZERO = 0.13075E+00 :EFG002: EFG = -4.11319 *10**21 V / m**2 V20 TOT/SRF= -3.56213 0.01036 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 2.05660 0.00000 0.00000 2.05660 0.00000 0.00000 0.00000 2.05660 0.00000 0.00000 2.05660 0.00000 0.00000 0.00000 -4.11319 0.00000 0.00000 -4.11319 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 1787.339 0.000 0.000 1787.339 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.5507993E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.5507993E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4439022E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4439022E-03 :DEN : DENSITY INTEGRALS = -6223.962487 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.65976 0.65254 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.42754 -0.65976 -0.76779 v5,v5c,v5x 0.17328 0.65254 -0.47926 :VZERY:v0,v0c,v0x -0.69294 0.00000 -0.69294 v5,v5c,v5x -0.69294 0.00000 -0.69294 :VZERX:v0,v0c,v0x 0.07553 0.75347 -0.67794 v5,v5c,v5x 0.07553 0.75347 -0.67794 ------- FeSe.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5675 E(BOTTOM)= -3.605 E(TOP)= -3.530 LOCAL ORBITAL :E2_0001: E( 2)= 0.2350 E(BOTTOM)= -0.010 E(TOP)= 0.480 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Se :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= 0.3000 APW+lo :E2_0002: E( 2)= -3.1250 E(BOTTOM)= -3.160 E(TOP)= -3.090 LOCAL ORBITAL :E0_0002: E( 0)= -1.0100 E(BOTTOM)= -1.550 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 551LOs: 54 RKM= 7.99 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5714282 -3.5714282 -3.5629582 -3.5629582 -3.5595064 :EIG00006: -3.5576263 -3.1218158 -3.1217563 -3.1213023 -3.1212812 :EIG00011: -3.1209023 -3.1209023 -3.1208545 -3.1208545 -3.1201954 :EIG00016: -3.1201521 -0.6606521 -0.5692391 -0.0391871 0.0780403 :EIG00021: 0.0947211 0.0947211 0.1504123 0.1592992 0.1592992 :EIG00026: 0.2835944 0.2865134 0.3284197 0.3441856 0.3441856 :EIG00031: 0.3775055 0.4275957 0.5277588 0.5277588 0.5881755 :EIG00036: 0.7358647 0.7979708 0.8920956 0.8920956 0.9149771 :EIG00041: 1.2867603 1.3448990 1.3578193 1.3700403 1.3755104 :EIG00046: 1.3789547 1.3789547 1.4300814 1.4678356 1.4678356 :EIG00051: 1.5871404 1.5871404 1.6773967 1.7094178 1.8902566 :EIG00056: 1.9661653 ******************************************************** :KPT : NUMBER OF K-POINTS: 819 ------- FeSe.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00022: 22 0.082033 0.146861 2.00000000 :BAN00023: 23 0.100421 0.157726 2.00000000 :BAN00024: 24 0.121179 0.179266 2.00000000 :BAN00025: 25 0.156404 0.239885 2.00000000 :BAN00026: 26 0.201243 0.287385 2.00000000 :BAN00027: 27 0.222303 0.299950 2.00000000 :BAN00028: 28 0.224447 0.328420 2.00000000 :BAN00029: 29 0.268062 0.358135 1.92529641 :BAN00030: 30 0.268062 0.358135 1.86109115 :BAN00031: 31 0.305528 0.453834 0.11777784 :BAN00032: 32 0.305793 0.455069 0.09583460 :BAN00033: 33 0.392224 0.527759 0.00000000 :BAN00034: 34 0.392224 0.527759 0.00000000 :BAN00035: 35 0.588176 0.851667 0.00000000 :BAN00036: 36 0.695013 0.862308 0.00000000 :BAN00037: 37 0.771329 0.970650 0.00000000 Energy to separate low and high energystates: -0.08919 :NLDA : NUMBER OF ELECTRONS = 60.000 :FLDA : F E R M I - ENERGY = 0.82878 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 60.000 :FER : F E R M I - ENERGY = 0.42206 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.046535 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3852 6.4397 6.1774 0.0345 2.1285 4.3111 0.0000 1.3627 1.2246 1.2399 2.3503 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0625 -0.6212 6.0476 -3.5345 0.0564 -0.6157 0.0065 -0.7518 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3227 0.0523 0.3921 0.1026 6.1210 0.2522 0.0281 0.1455 :VZZ001: EFG INSIDE SPHERE 1 = 0.472412 UP TO R = 2.38000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.645947 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.4031 2.186410.0434 0.0107 0.7441 1.4423 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: 1.2990 -0.5904 0.0147 -0.6848 9.9819 -3.1210 0.0002 -2.7262 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.1041 0.0797 2.1717 0.0998 0.0615 0.2121 0.0105 0.2509 :VZZ002: EFG INSIDE SPHERE 2 = -4.167499 UP TO R = 2.11000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 60.000000 :SUM : SUM OF EIGENVALUES = -103.140525082 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.0125983109 = 26.1570656974 sum_i Sigma_oo(i)*n(i)/2= 81.8106491471 *n/2= 81.8172953584 :EORB -0.706277500962 ------- FeSe.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.460701339 Ry :2S 001: 2S -59.385729400 Ry :2PP001: 2P* -51.087796151 Ry :2P 001: 2P -50.170386754 Ry :3S 001: 3S -6.057674084 Ry 2.ATOM Se 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 1417.184 0.000 0.000 -1417.184 :1S 002: 1S -918.025059590 Ry :2S 002: 2S -117.290863956 Ry :2PP002: 2P* -105.138427157 Ry :2P 002: 2P -102.069050082 Ry :3S 002: 3S -14.904271696 Ry :3PP002: 3P* -10.748976029 Ry :3P 002: 3P -10.317429079 Ry ------- FeSe.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.824574 0.000000 14883.055359 14888.879933 :RTO002: 2 54.269052 0.000000 39112.289669 39166.558721 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 6.6149933 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0456023 :NTO002: TOTAL CHARGE IN SPHERE 2 = 31.6455495 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 120.00000 119.99730 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 6.6181981 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0446279 :OTO002: TOTAL CHARGE IN SPHERE 2 = 31.6462731 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 120.00000 120.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0007060 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0006532 :DIS : CHARGE DISTANCE ( 0.0007060 for atom 1 spin 1) 0.0006796 :BIG check (qbig,qrms,qtot) 0.235D-03 0.481D-03 0.680D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 8.77570 DISTAN 0.0001113 :CHARG: CLM CHARGE TOTAL 3.20592 DISTAN 0.0001679 :REDuction and DMIX in Broyd: 1.0986 0.2000 :INFO : Dynamic rescale 0.453D+01 :INFO : Number of Memory Steps 8 Skipping 272 :INFO : Reduction 0.9957 Expected 0.0718 Next 0.0466 All 0.9950 :INFO : Bounds 0.308D-01 0.200D+00 0.215D+01 0.308D-01 :DIRM : MEMORY 8/8 RESCALE 4.528 RED 0.996 PRED 0.072 NEXT 0.047 :INFO : DMIXM and Projections 0.308D-01 0.466D-01 :DIRP : |BROYD|= 0.237D-03 |PRATT|= 0.892D-04 ANGLE= 95.9 DEGREES :DIRB : |BROYD|= 0.523D-03 |PRATT|= 0.319D-03 ANGLE= 118.8 DEGREES MSEC1 MIXING SCHEME WITH 0.031 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 6.6181624 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0446295 :CTO002: TOTAL CHARGE IN SPHERE 2 = 31.6462893 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 120.00000 120.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14812.662215 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 370.155 0.000 0.000 370.155 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 0.000 370.155 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 370.155000000 partial forces ------- FeSe.scf0 -------- --------- :ITE797:797. ITERATION --------- :NATO : 2 INDEPENDEND AND 4 TOTAL ATOMS IN UNITCELL SUBSTANCE: FeSe LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.12881 7.12881 10.43450 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 530.28024 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 80 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.31315E+00 :EFG001: EFG = 0.46997 *10**21 V / m**2 V20 TOT/SRF= 0.40701 -0.05156 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.23498 0.00000 0.00000 -0.23498 0.00000 0.00000 0.00000 -0.23498 0.00000 0.00000 -0.23498 0.00000 0.00000 0.00000 0.46997 0.00000 0.00000 0.46997 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 Se VCOUL-ZERO = 0.13076E+00 :EFG002: EFG = -4.11542 *10**21 V / m**2 V20 TOT/SRF= -3.56406 0.01036 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 2.05771 0.00000 0.00000 2.05771 0.00000 0.00000 0.00000 2.05771 0.00000 0.00000 2.05771 0.00000 0.00000 0.00000 -4.11542 0.00000 0.00000 -4.11542 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 1787.809 0.000 0.000 1787.809 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.5506814E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.5506814E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4439596E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4439596E-03 :DEN : DENSITY INTEGRALS = -6223.963672 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.65979 0.65256 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.42757 -0.65979 -0.76779 v5,v5c,v5x 0.17330 0.65256 -0.47926 :VZERY:v0,v0c,v0x -0.69294 0.00000 -0.69294 v5,v5c,v5x -0.69294 0.00000 -0.69294 :VZERX:v0,v0c,v0x 0.07554 0.75347 -0.67793 v5,v5c,v5x 0.07554 0.75347 -0.67793 ------- FeSe.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5675 E(BOTTOM)= -3.605 E(TOP)= -3.530 LOCAL ORBITAL :E2_0001: E( 2)= 0.2350 E(BOTTOM)= -0.010 E(TOP)= 0.480 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Se :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= 0.3000 APW+lo :E2_0002: E( 2)= -3.1250 E(BOTTOM)= -3.160 E(TOP)= -3.090 LOCAL ORBITAL :E0_0002: E( 0)= -1.0100 E(BOTTOM)= -1.550 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 551LOs: 54 RKM= 7.99 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5714315 -3.5714315 -3.5629615 -3.5629615 -3.5595079 :EIG00006: -3.5576278 -3.1217994 -3.1217399 -3.1212860 -3.1212650 :EIG00011: -3.1208854 -3.1208854 -3.1208375 -3.1208375 -3.1201782 :EIG00016: -3.1201349 -0.6606481 -0.5692334 -0.0391875 0.0780357 :EIG00021: 0.0947204 0.0947204 0.1504043 0.1593013 0.1593013 :EIG00026: 0.2835927 0.2865142 0.3284138 0.3441839 0.3441839 :EIG00031: 0.3775005 0.4276028 0.5277639 0.5277639 0.5881759 :EIG00036: 0.7358630 0.7979713 0.8920939 0.8920939 0.9149796 :EIG00041: 1.2867660 1.3449031 1.3578230 1.3700460 1.3755109 :EIG00046: 1.3789493 1.3789493 1.4300841 1.4678418 1.4678418 :EIG00051: 1.5871474 1.5871474 1.6773992 1.7094174 1.8902589 :EIG00056: 1.9661666 ******************************************************** :KPT : NUMBER OF K-POINTS: 819 ------- FeSe.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00022: 22 0.082033 0.146863 2.00000000 :BAN00023: 23 0.100420 0.157718 2.00000000 :BAN00024: 24 0.121178 0.179267 2.00000000 :BAN00025: 25 0.156397 0.239879 2.00000000 :BAN00026: 26 0.201238 0.287383 2.00000000 :BAN00027: 27 0.222297 0.299953 2.00000000 :BAN00028: 28 0.224442 0.328414 2.00000000 :BAN00029: 29 0.268058 0.358133 1.92529084 :BAN00030: 30 0.268058 0.358133 1.86109984 :BAN00031: 31 0.305525 0.453836 0.11776979 :BAN00032: 32 0.305790 0.455072 0.09583040 :BAN00033: 33 0.392221 0.527764 0.00000000 :BAN00034: 34 0.392221 0.527764 0.00000000 :BAN00035: 35 0.588176 0.851667 0.00000000 :BAN00036: 36 0.695016 0.862311 0.00000000 :BAN00037: 37 0.771332 0.970651 0.00000000 Energy to separate low and high energystates: -0.08919 :NLDA : NUMBER OF ELECTRONS = 60.000 :FLDA : F E R M I - ENERGY = 0.82878 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 60.000 :FER : F E R M I - ENERGY = 0.42205 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.046593 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3852 6.4397 6.1775 0.0345 2.1285 4.3111 0.0000 1.3627 1.2246 1.2399 2.3503 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0625 -0.6212 6.0476 -3.5345 0.0564 -0.6157 0.0065 -0.7518 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3227 0.0523 0.3921 0.1026 6.1211 0.2522 0.0281 0.1455 :VZZ001: EFG INSIDE SPHERE 1 = 0.472718 UP TO R = 2.38000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.645901 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.4031 2.186310.0434 0.0107 0.7441 1.4423 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: 1.2990 -0.5904 0.0147 -0.6848 9.9819 -3.1210 0.0002 -2.7263 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.1041 0.0797 2.1716 0.0998 0.0615 0.2121 0.0105 0.2509 :VZZ002: EFG INSIDE SPHERE 2 = -4.166989 UP TO R = 2.11000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 60.000000 :SUM : SUM OF EIGENVALUES = -103.140239614 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.0125983109 = 26.1570656974 sum_i Sigma_oo(i)*n(i)/2= 81.8106491471 *n/2= 81.8172953584 :EORB -0.706277500962 ------- FeSe.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.460683198 Ry :2S 001: 2S -59.385717663 Ry :2PP001: 2P* -51.087783418 Ry :2P 001: 2P -50.170374110 Ry :3S 001: 3S -6.057676224 Ry 2.ATOM Se 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 1417.462 0.000 0.000 -1417.462 :1S 002: 1S -918.025041808 Ry :2S 002: 2S -117.290846619 Ry :2PP002: 2P* -105.138409809 Ry :2P 002: 2P -102.069032736 Ry :3S 002: 3S -14.904254469 Ry :3PP002: 3P* -10.748958878 Ry :3P 002: 3P -10.317411963 Ry ------- FeSe.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.824704 0.000000 14883.054862 14888.879567 :RTO002: 2 54.268952 0.000000 39112.289986 39166.558938 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 6.6149692 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0456604 :NTO002: TOTAL CHARGE IN SPHERE 2 = 31.6455035 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 120.00000 119.99730 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 6.6181624 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0446295 :OTO002: TOTAL CHARGE IN SPHERE 2 = 31.6462893 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 120.00000 120.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0007516 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0007043 :DIS : CHARGE DISTANCE ( 0.0007516 for atom 1 spin 1) 0.0007279 :BIG check (qbig,qrms,qtot) 0.251D-03 0.515D-03 0.728D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 8.77583 DISTAN 0.0001171 :CHARG: CLM CHARGE TOTAL 3.20592 DISTAN 0.0001775 :REDuction and DMIX in Broyd: 1.0985 0.2000 :INFO : Dynamic rescale 0.433D+01 :INFO : Number of Memory Steps 8 Skipping 273 :INFO : Reduction 1.0545 Expected 0.0466 Next 0.0415 All 1.0567 :INFO : Bounds 0.291D-01 0.200D+00 0.241D+01 0.291D-01 :DIRM : MEMORY 8/8 RESCALE 4.331 RED 1.055 PRED 0.047 NEXT 0.041 :INFO : DMIXM and Projections 0.291D-01 0.415D-01 :DIRP : |BROYD|= 0.795D-04 |PRATT|= 0.850D-04 ANGLE= 141.2 DEGREES :DIRB : |BROYD|= 0.331D-03 |PRATT|= 0.318D-03 ANGLE= 138.6 DEGREES MSEC1 MIXING SCHEME WITH 0.029 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 6.6181483 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0446235 :CTO002: TOTAL CHARGE IN SPHERE 2 = 31.6463023 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 120.00000 120.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14812.662228 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 370.347 0.000 0.000 370.347 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 370.347 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 370.347000000 partial forces ------- FeSe.scf0 -------- --------- :ITE798:798. ITERATION --------- :NATO : 2 INDEPENDEND AND 4 TOTAL ATOMS IN UNITCELL SUBSTANCE: FeSe LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.12881 7.12881 10.43450 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 530.28024 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 80 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.31314E+00 :EFG001: EFG = 0.47179 *10**21 V / m**2 V20 TOT/SRF= 0.40858 -0.05157 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.23590 0.00000 0.00000 -0.23590 0.00000 0.00000 0.00000 -0.23590 0.00000 0.00000 -0.23590 0.00000 0.00000 0.00000 0.47179 0.00000 0.00000 0.47179 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 Se VCOUL-ZERO = 0.13076E+00 :EFG002: EFG = -4.11499 *10**21 V / m**2 V20 TOT/SRF= -3.56368 0.01037 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 2.05749 0.00000 0.00000 2.05749 0.00000 0.00000 0.00000 2.05749 0.00000 0.00000 2.05749 0.00000 0.00000 0.00000 -4.11499 0.00000 0.00000 -4.11499 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 1787.998 0.000 0.000 1787.998 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.5506464E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.5506464E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4439650E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4439650E-03 :DEN : DENSITY INTEGRALS = -6223.963811 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.65980 0.65257 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.42758 -0.65980 -0.76779 v5,v5c,v5x 0.17331 0.65257 -0.47926 :VZERY:v0,v0c,v0x -0.69294 0.00000 -0.69294 v5,v5c,v5x -0.69294 0.00000 -0.69294 :VZERX:v0,v0c,v0x 0.07554 0.75347 -0.67793 v5,v5c,v5x 0.07554 0.75347 -0.67793 ------- FeSe.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5675 E(BOTTOM)= -3.605 E(TOP)= -3.530 LOCAL ORBITAL :E2_0001: E( 2)= 0.2350 E(BOTTOM)= -0.010 E(TOP)= 0.480 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Se :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= 0.3000 APW+lo :E2_0002: E( 2)= -3.1250 E(BOTTOM)= -3.160 E(TOP)= -3.090 LOCAL ORBITAL :E0_0002: E( 0)= -1.0100 E(BOTTOM)= -1.550 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 551LOs: 54 RKM= 7.99 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5714330 -3.5714330 -3.5629630 -3.5629630 -3.5595157 :EIG00006: -3.5576356 -3.1217935 -3.1217341 -3.1212802 -3.1212592 :EIG00011: -3.1208796 -3.1208796 -3.1208318 -3.1208318 -3.1201724 :EIG00016: -3.1201291 -0.6606459 -0.5692304 -0.0391876 0.0780343 :EIG00021: 0.0947181 0.0947181 0.1504015 0.1593015 0.1593015 :EIG00026: 0.2835870 0.2865105 0.3284118 0.3441802 0.3441802 :EIG00031: 0.3774994 0.4276062 0.5277648 0.5277648 0.5881758 :EIG00036: 0.7358620 0.7979698 0.8920938 0.8920938 0.9149790 :EIG00041: 1.2867683 1.3449048 1.3578247 1.3700485 1.3755109 :EIG00046: 1.3789463 1.3789463 1.4300849 1.4678445 1.4678445 :EIG00051: 1.5871506 1.5871506 1.6773991 1.7094160 1.8902594 :EIG00056: 1.9661676 ******************************************************** :KPT : NUMBER OF K-POINTS: 819 ------- FeSe.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00022: 22 0.082031 0.146864 2.00000000 :BAN00023: 23 0.100419 0.157715 2.00000000 :BAN00024: 24 0.121176 0.179266 2.00000000 :BAN00025: 25 0.156394 0.239876 2.00000000 :BAN00026: 26 0.201234 0.287377 2.00000000 :BAN00027: 27 0.222294 0.299951 2.00000000 :BAN00028: 28 0.224437 0.328412 2.00000000 :BAN00029: 29 0.268052 0.358130 1.92529429 :BAN00030: 30 0.268052 0.358130 1.86110984 :BAN00031: 31 0.305520 0.453836 0.11776834 :BAN00032: 32 0.305785 0.455072 0.09582754 :BAN00033: 33 0.392218 0.527765 0.00000000 :BAN00034: 34 0.392218 0.527765 0.00000000 :BAN00035: 35 0.588176 0.851666 0.00000000 :BAN00036: 36 0.695016 0.862313 0.00000000 :BAN00037: 37 0.771333 0.970651 0.00000000 Energy to separate low and high energystates: -0.08919 :NLDA : NUMBER OF ELECTRONS = 60.000 :FLDA : F E R M I - ENERGY = 0.82878 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 60.000 :FER : F E R M I - ENERGY = 0.42205 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.046634 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3852 6.4397 6.1775 0.0345 2.1285 4.3112 0.0000 1.3627 1.2246 1.2399 2.3503 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0625 -0.6212 6.0476 -3.5345 0.0564 -0.6157 0.0065 -0.7518 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3227 0.0523 0.3921 0.1026 6.1211 0.2522 0.0281 0.1455 :VZZ001: EFG INSIDE SPHERE 1 = 0.470789 UP TO R = 2.38000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.645871 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.4031 2.186310.0434 0.0107 0.7441 1.4422 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: 1.2990 -0.5904 0.0147 -0.6848 9.9819 -3.1210 0.0002 -2.7263 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.1041 0.0797 2.1716 0.0998 0.0615 0.2121 0.0105 0.2509 :VZZ002: EFG INSIDE SPHERE 2 = -4.166758 UP TO R = 2.11000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 60.000000 :SUM : SUM OF EIGENVALUES = -103.140202157 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.0125983109 = 26.1570656974 sum_i Sigma_oo(i)*n(i)/2= 81.8106491471 *n/2= 81.8172953584 :EORB -0.706277500962 ------- FeSe.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.460682642 Ry :2S 001: 2S -59.385717005 Ry :2PP001: 2P* -51.087782693 Ry :2P 001: 2P -50.170373391 Ry :3S 001: 3S -6.057679565 Ry 2.ATOM Se 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 1417.557 0.000 0.000 -1417.557 :1S 002: 1S -918.025042893 Ry :2S 002: 2S -117.290846244 Ry :2PP002: 2P* -105.138409790 Ry :2P 002: 2P -102.069032668 Ry :3S 002: 3S -14.904248603 Ry :3PP002: 3P* -10.748953032 Ry :3P 002: 3P -10.317406026 Ry ------- FeSe.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.824776 0.000000 14883.054759 14888.879536 :RTO002: 2 54.268880 0.000000 39112.290209 39166.559089 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 6.6149479 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0457006 :NTO002: TOTAL CHARGE IN SPHERE 2 = 31.6454738 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 120.00000 119.99730 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 6.6181483 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0446235 :OTO002: TOTAL CHARGE IN SPHERE 2 = 31.6463023 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 120.00000 120.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0007854 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0007428 :DIS : CHARGE DISTANCE ( 0.0007854 for atom 1 spin 1) 0.0007641 :BIG check (qbig,qrms,qtot) 0.262D-03 0.541D-03 0.764D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 8.77587 DISTAN 0.0001227 :CHARG: CLM CHARGE TOTAL 3.20592 DISTAN 0.0001855 :REDuction and DMIX in Broyd: 1.0985 0.2000 :INFO : Dynamic rescale 0.416D+01 :INFO : Number of Memory Steps 8 Skipping 274 :INFO : Reduction 1.0464 Expected 0.0415 Next 0.0396 All 1.0452 :INFO : Bounds 0.278D-01 0.200D+00 0.253D+01 0.278D-01 :DIRM : MEMORY 8/8 RESCALE 4.156 RED 1.046 PRED 0.041 NEXT 0.040 :INFO : DMIXM and Projections 0.278D-01 0.396D-01 :DIRP : |BROYD|= 0.789D-05 |PRATT|= 0.817D-04 ANGLE= 28.7 DEGREES :DIRB : |BROYD|= 0.360D-04 |PRATT|= 0.317D-03 ANGLE= 39.4 DEGREES MSEC1 MIXING SCHEME WITH 0.028 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 6.6181498 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0446244 :CTO002: TOTAL CHARGE IN SPHERE 2 = 31.6463007 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 120.00000 120.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14812.662237 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 370.441 0.000 0.000 370.441 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 370.441 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 370.441000000 partial forces ------- FeSe.scf0 -------- --------- :ITE799:799. ITERATION --------- :NATO : 2 INDEPENDEND AND 4 TOTAL ATOMS IN UNITCELL SUBSTANCE: FeSe LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.12881 7.12881 10.43450 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 530.28024 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 80 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.31314E+00 :EFG001: EFG = 0.47151 *10**21 V / m**2 V20 TOT/SRF= 0.40834 -0.05157 V22 TOT/SRF= 0.00000 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 0.47151 0.00000 0.00000 0.47151 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 Se VCOUL-ZERO = 0.13076E+00 :EFG002: EFG = -4.11505 *10**21 V / m**2 V20 TOT/SRF= -3.56374 0.01037 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 2.05752 0.00000 0.00000 2.05752 0.00000 0.00000 0.00000 2.05752 0.00000 0.00000 2.05752 0.00000 0.00000 0.00000 -4.11505 0.00000 0.00000 -4.11505 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 1787.982 0.000 0.000 1787.982 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.5506503E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.5506503E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4439645E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4439645E-03 :DEN : DENSITY INTEGRALS = -6223.963805 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.65980 0.65257 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.42758 -0.65980 -0.76779 v5,v5c,v5x 0.17331 0.65257 -0.47926 :VZERY:v0,v0c,v0x -0.69294 0.00000 -0.69294 v5,v5c,v5x -0.69294 0.00000 -0.69294 :VZERX:v0,v0c,v0x 0.07554 0.75347 -0.67793 v5,v5c,v5x 0.07554 0.75347 -0.67793 ------- FeSe.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5675 E(BOTTOM)= -3.605 E(TOP)= -3.530 LOCAL ORBITAL :E2_0001: E( 2)= 0.2350 E(BOTTOM)= -0.010 E(TOP)= 0.480 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Se :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= 0.3000 APW+lo :E2_0002: E( 2)= -3.1250 E(BOTTOM)= -3.160 E(TOP)= -3.090 LOCAL ORBITAL :E0_0002: E( 0)= -1.0100 E(BOTTOM)= -1.550 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 551LOs: 54 RKM= 7.99 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5714330 -3.5714330 -3.5629630 -3.5629630 -3.5595146 :EIG00006: -3.5576345 -3.1217941 -3.1217346 -3.1212807 -3.1212597 :EIG00011: -3.1208801 -3.1208801 -3.1208323 -3.1208323 -3.1201730 :EIG00016: -3.1201297 -0.6606461 -0.5692308 -0.0391876 0.0780343 :EIG00021: 0.0947184 0.0947184 0.1504016 0.1593015 0.1593015 :EIG00026: 0.2835877 0.2865111 0.3284119 0.3441807 0.3441807 :EIG00031: 0.3774993 0.4276058 0.5277648 0.5277648 0.5881758 :EIG00036: 0.7358621 0.7979700 0.8920938 0.8920938 0.9149792 :EIG00041: 1.2867681 1.3449047 1.3578245 1.3700482 1.3755109 :EIG00046: 1.3789466 1.3789466 1.4300848 1.4678442 1.4678442 :EIG00051: 1.5871502 1.5871502 1.6773991 1.7094162 1.8902593 :EIG00056: 1.9661675 ******************************************************** :KPT : NUMBER OF K-POINTS: 819 ------- FeSe.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00022: 22 0.082032 0.146864 2.00000000 :BAN00023: 23 0.100419 0.157715 2.00000000 :BAN00024: 24 0.121176 0.179266 2.00000000 :BAN00025: 25 0.156394 0.239876 2.00000000 :BAN00026: 26 0.201234 0.287378 2.00000000 :BAN00027: 27 0.222294 0.299951 2.00000000 :BAN00028: 28 0.224437 0.328412 2.00000000 :BAN00029: 29 0.268053 0.358130 1.92529388 :BAN00030: 30 0.268053 0.358130 1.86110911 :BAN00031: 31 0.305521 0.453836 0.11776880 :BAN00032: 32 0.305785 0.455072 0.09582821 :BAN00033: 33 0.392219 0.527765 0.00000000 :BAN00034: 34 0.392219 0.527765 0.00000000 :BAN00035: 35 0.588176 0.851666 0.00000000 :BAN00036: 36 0.695016 0.862312 0.00000000 :BAN00037: 37 0.771333 0.970651 0.00000000 Energy to separate low and high energystates: -0.08919 :NLDA : NUMBER OF ELECTRONS = 60.000 :FLDA : F E R M I - ENERGY = 0.82878 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 60.000 :FER : F E R M I - ENERGY = 0.42205 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.046630 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3852 6.4397 6.1775 0.0345 2.1285 4.3112 0.0000 1.3627 1.2246 1.2399 2.3503 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0625 -0.6212 6.0476 -3.5345 0.0564 -0.6157 0.0065 -0.7518 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3227 0.0523 0.3921 0.1026 6.1211 0.2522 0.0281 0.1455 :VZZ001: EFG INSIDE SPHERE 1 = 0.471122 UP TO R = 2.38000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.645875 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.4031 2.186310.0434 0.0107 0.7441 1.4422 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: 1.2990 -0.5904 0.0147 -0.6848 9.9819 -3.1210 0.0002 -2.7263 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.1041 0.0797 2.1716 0.0998 0.0615 0.2121 0.0105 0.2509 :VZZ002: EFG INSIDE SPHERE 2 = -4.166786 UP TO R = 2.11000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 60.000000 :SUM : SUM OF EIGENVALUES = -103.140204748 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.0125983109 = 26.1570656974 sum_i Sigma_oo(i)*n(i)/2= 81.8106491471 *n/2= 81.8172953584 :EORB -0.706277500962 ------- FeSe.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.460682843 Ry :2S 001: 2S -59.385717178 Ry :2PP001: 2P* -51.087782879 Ry :2P 001: 2P -50.170373576 Ry :3S 001: 3S -6.057679220 Ry 2.ATOM Se 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 1417.549 0.000 0.000 -1417.549 :1S 002: 1S -918.025042301 Ry :2S 002: 2S -117.290845893 Ry :2PP002: 2P* -105.138409383 Ry :2P 002: 2P -102.069032269 Ry :3S 002: 3S -14.904249118 Ry :3PP002: 3P* -10.748953545 Ry :3P 002: 3P -10.317406554 Ry ------- FeSe.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.824768 0.000000 14883.054770 14888.879538 :RTO002: 2 54.268889 0.000000 39112.290180 39166.559068 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 6.6149497 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0456965 :NTO002: TOTAL CHARGE IN SPHERE 2 = 31.6454771 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 120.00000 119.99730 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 6.6181498 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0446244 :OTO002: TOTAL CHARGE IN SPHERE 2 = 31.6463007 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 120.00000 120.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0007817 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0007383 :DIS : CHARGE DISTANCE ( 0.0007817 for atom 1 spin 1) 0.0007600 :BIG check (qbig,qrms,qtot) 0.261D-03 0.538D-03 0.760D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 8.77587 DISTAN 0.0001220 :CHARG: CLM CHARGE TOTAL 3.20592 DISTAN 0.0001846 :REDuction and DMIX in Broyd: 1.0985 0.2000 :INFO : Dynamic rescale 0.400D+01 :INFO : Number of Memory Steps 8 Skipping 275 :INFO : Reduction 0.9950 Expected 0.0396 Next 0.0397 All 0.9952 :INFO : Bounds 0.280D-01 0.200D+00 0.252D+01 0.280D-01 :DIRM : MEMORY 8/8 RESCALE 4.003 RED 0.995 PRED 0.040 NEXT 0.040 :INFO : DMIXM and Projections 0.280D-01 0.397D-01 :DIRP : |BROYD|= 0.812D-05 |PRATT|= 0.787D-04 ANGLE= 107.6 DEGREES :DIRB : |BROYD|= 0.297D-04 |PRATT|= 0.316D-03 ANGLE= 131.3 DEGREES MSEC1 MIXING SCHEME WITH 0.028 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 6.6181499 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0446239 :CTO002: TOTAL CHARGE IN SPHERE 2 = 31.6463012 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 120.00000 120.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14812.662236 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 370.433 0.000 0.000 370.433 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 370.433 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 370.433000000 partial forces ------- FeSe.scf0 -------- --------- :ITE800:800. ITERATION --------- :NATO : 2 INDEPENDEND AND 4 TOTAL ATOMS IN UNITCELL SUBSTANCE: FeSe LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.12881 7.12881 10.43450 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 530.28024 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 80 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.31314E+00 :EFG001: EFG = 0.47158 *10**21 V / m**2 V20 TOT/SRF= 0.40840 -0.05157 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.23579 0.00000 0.00000 -0.23579 0.00000 0.00000 0.00000 -0.23579 0.00000 0.00000 -0.23579 0.00000 0.00000 0.00000 0.47158 0.00000 0.00000 0.47158 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 Se VCOUL-ZERO = 0.13076E+00 :EFG002: EFG = -4.11514 *10**21 V / m**2 V20 TOT/SRF= -3.56381 0.01037 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 2.05757 0.00000 0.00000 2.05757 0.00000 0.00000 0.00000 2.05757 0.00000 0.00000 2.05757 0.00000 0.00000 0.00000 -4.11514 0.00000 0.00000 -4.11514 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 1787.974 0.000 0.000 1787.974 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.5506431E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.5506431E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4439655E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4439655E-03 :DEN : DENSITY INTEGRALS = -6223.963804 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.65980 0.65257 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.42758 -0.65980 -0.76779 v5,v5c,v5x 0.17331 0.65257 -0.47926 :VZERY:v0,v0c,v0x -0.69294 0.00000 -0.69294 v5,v5c,v5x -0.69294 0.00000 -0.69294 :VZERX:v0,v0c,v0x 0.07554 0.75347 -0.67793 v5,v5c,v5x 0.07554 0.75347 -0.67793 ------- FeSe.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5675 E(BOTTOM)= -3.605 E(TOP)= -3.530 LOCAL ORBITAL :E2_0001: E( 2)= 0.2350 E(BOTTOM)= -0.010 E(TOP)= 0.480 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Se :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= 0.3000 APW+lo :E2_0002: E( 2)= -3.1250 E(BOTTOM)= -3.160 E(TOP)= -3.090 LOCAL ORBITAL :E0_0002: E( 0)= -1.0100 E(BOTTOM)= -1.550 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 551LOs: 54 RKM= 7.99 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5714334 -3.5714334 -3.5629634 -3.5629634 -3.5595154 :EIG00006: -3.5576353 -3.1217937 -3.1217343 -3.1212804 -3.1212593 :EIG00011: -3.1208798 -3.1208798 -3.1208320 -3.1208320 -3.1201726 :EIG00016: -3.1201293 -0.6606459 -0.5692305 -0.0391877 0.0780342 :EIG00021: 0.0947182 0.0947182 0.1504013 0.1593015 0.1593015 :EIG00026: 0.2835872 0.2865106 0.3284115 0.3441803 0.3441803 :EIG00031: 0.3774990 0.4276060 0.5277647 0.5277647 0.5881759 :EIG00036: 0.7358620 0.7979699 0.8920938 0.8920938 0.9149791 :EIG00041: 1.2867681 1.3449047 1.3578246 1.3700484 1.3755109 :EIG00046: 1.3789465 1.3789465 1.4300849 1.4678444 1.4678444 :EIG00051: 1.5871504 1.5871504 1.6773994 1.7094161 1.8902595 :EIG00056: 1.9661675 ******************************************************** :KPT : NUMBER OF K-POINTS: 819 ------- FeSe.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00022: 22 0.082031 0.146864 2.00000000 :BAN00023: 23 0.100419 0.157715 2.00000000 :BAN00024: 24 0.121176 0.179266 2.00000000 :BAN00025: 25 0.156394 0.239876 2.00000000 :BAN00026: 26 0.201234 0.287377 2.00000000 :BAN00027: 27 0.222294 0.299951 2.00000000 :BAN00028: 28 0.224437 0.328412 2.00000000 :BAN00029: 29 0.268052 0.358130 1.92529389 :BAN00030: 30 0.268052 0.358130 1.86110967 :BAN00031: 31 0.305520 0.453836 0.11776856 :BAN00032: 32 0.305785 0.455072 0.09582787 :BAN00033: 33 0.392218 0.527765 0.00000000 :BAN00034: 34 0.392218 0.527765 0.00000000 :BAN00035: 35 0.588176 0.851666 0.00000000 :BAN00036: 36 0.695016 0.862313 0.00000000 :BAN00037: 37 0.771333 0.970651 0.00000000 Energy to separate low and high energystates: -0.08919 :NLDA : NUMBER OF ELECTRONS = 60.000 :FLDA : F E R M I - ENERGY = 0.82878 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 60.000 :FER : F E R M I - ENERGY = 0.42205 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.046633 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3852 6.4397 6.1775 0.0345 2.1285 4.3112 0.0000 1.3627 1.2246 1.2399 2.3503 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0625 -0.6212 6.0476 -3.5345 0.0564 -0.6157 0.0065 -0.7518 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3227 0.0523 0.3921 0.1026 6.1211 0.2522 0.0281 0.1455 :VZZ001: EFG INSIDE SPHERE 1 = 0.470996 UP TO R = 2.38000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.645872 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.4031 2.186310.0434 0.0107 0.7441 1.4422 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: 1.2990 -0.5904 0.0147 -0.6848 9.9819 -3.1210 0.0002 -2.7263 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.1041 0.0797 2.1716 0.0998 0.0615 0.2121 0.0105 0.2509 :VZZ002: EFG INSIDE SPHERE 2 = -4.166740 UP TO R = 2.11000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 60.000000 :SUM : SUM OF EIGENVALUES = -103.140207952 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.0125983109 = 26.1570656974 sum_i Sigma_oo(i)*n(i)/2= 81.8106491471 *n/2= 81.8172953584 :EORB -0.706277500962 ------- FeSe.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.460683114 Ry :2S 001: 2S -59.385717533 Ry :2PP001: 2P* -51.087783222 Ry :2P 001: 2P -50.170373920 Ry :3S 001: 3S -6.057679746 Ry 2.ATOM Se 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 1417.545 0.000 0.000 -1417.545 :1S 002: 1S -918.025042028 Ry :2S 002: 2S -117.290845703 Ry :2PP002: 2P* -105.138409188 Ry :2P 002: 2P -102.069032075 Ry :3S 002: 3S -14.904248758 Ry :3PP002: 3P* -10.748953185 Ry :3P 002: 3P -10.317406190 Ry ------- FeSe.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.824772 0.000000 14883.054763 14888.879535 :RTO002: 2 54.268885 0.000000 39112.290181 39166.559066 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 6.6149470 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0457001 :NTO002: TOTAL CHARGE IN SPHERE 2 = 31.6454748 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 120.00000 119.99730 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 6.6181499 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0446239 :OTO002: TOTAL CHARGE IN SPHERE 2 = 31.6463012 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 120.00000 120.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0007841 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0007408 :DIS : CHARGE DISTANCE ( 0.0007841 for atom 1 spin 1) 0.0007625 :BIG check (qbig,qrms,qtot) 0.261D-03 0.539D-03 0.762D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 8.77587 DISTAN 0.0001224 :CHARG: CLM CHARGE TOTAL 3.20592 DISTAN 0.0001853 :REDuction and DMIX in Broyd: 1.0985 0.2000 :INFO : Dynamic rescale 0.387D+01 :INFO : Number of Memory Steps 8 Skipping 276 :INFO : Reduction 1.0032 Expected 0.0397 Next 0.0391 All 1.0036 :INFO : Bounds 0.279D-01 0.200D+00 0.256D+01 0.279D-01 :DIRM : MEMORY 8/8 RESCALE 3.867 RED 1.003 PRED 0.040 NEXT 0.039 :INFO : DMIXM and Projections 0.279D-01 0.391D-01 :DIRP : |BROYD|= 0.167D-04 |PRATT|= 0.759D-04 ANGLE= 100.7 DEGREES :DIRB : |BROYD|= 0.485D-04 |PRATT|= 0.316D-03 ANGLE= 77.2 DEGREES MSEC1 MIXING SCHEME WITH 0.028 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 6.6181493 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0446235 :CTO002: TOTAL CHARGE IN SPHERE 2 = 31.6463019 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 120.00000 120.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14812.662237 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 370.429 0.000 0.000 370.429 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 370.429 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 370.429000000 partial forces ------- FeSe.scf0 -------- --------- :ITE801:801. ITERATION --------- :NATO : 2 INDEPENDEND AND 4 TOTAL ATOMS IN UNITCELL SUBSTANCE: FeSe LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.12881 7.12881 10.43450 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 530.28024 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 80 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.31314E+00 :EFG001: EFG = 0.47142 *10**21 V / m**2 V20 TOT/SRF= 0.40826 -0.05157 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.23571 0.00000 0.00000 -0.23571 0.00000 0.00000 0.00000 -0.23571 0.00000 0.00000 -0.23571 0.00000 0.00000 0.00000 0.47142 0.00000 0.00000 0.47142 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 Se VCOUL-ZERO = 0.13076E+00 :EFG002: EFG = -4.11482 *10**21 V / m**2 V20 TOT/SRF= -3.56354 0.01037 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 2.05741 0.00000 0.00000 2.05741 0.00000 0.00000 0.00000 2.05741 0.00000 0.00000 2.05741 0.00000 0.00000 0.00000 -4.11482 0.00000 0.00000 -4.11482 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 1788.040 0.000 0.000 1788.040 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.5506585E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.5506585E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4439618E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4439618E-03 :DEN : DENSITY INTEGRALS = -6223.963774 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.65980 0.65257 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.42758 -0.65980 -0.76779 v5,v5c,v5x 0.17331 0.65257 -0.47926 :VZERY:v0,v0c,v0x -0.69294 0.00000 -0.69294 v5,v5c,v5x -0.69294 0.00000 -0.69294 :VZERX:v0,v0c,v0x 0.07554 0.75347 -0.67793 v5,v5c,v5x 0.07554 0.75347 -0.67793 ------- FeSe.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5675 E(BOTTOM)= -3.605 E(TOP)= -3.530 LOCAL ORBITAL :E2_0001: E( 2)= 0.2350 E(BOTTOM)= -0.010 E(TOP)= 0.480 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Se :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= 0.3000 APW+lo :E2_0002: E( 2)= -3.1250 E(BOTTOM)= -3.160 E(TOP)= -3.090 LOCAL ORBITAL :E0_0002: E( 0)= -1.0100 E(BOTTOM)= -1.550 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 551LOs: 54 RKM= 7.99 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5714344 -3.5714344 -3.5629644 -3.5629644 -3.5595153 :EIG00006: -3.5576352 -3.1217933 -3.1217338 -3.1212800 -3.1212589 :EIG00011: -3.1208795 -3.1208795 -3.1208316 -3.1208316 -3.1201723 :EIG00016: -3.1201290 -0.6606462 -0.5692308 -0.0391878 0.0780334 :EIG00021: 0.0947178 0.0947178 0.1504002 0.1593012 0.1593012 :EIG00026: 0.2835871 0.2865106 0.3284103 0.3441799 0.3441799 :EIG00031: 0.3774978 0.4276060 0.5277646 0.5277646 0.5881755 :EIG00036: 0.7358612 0.7979699 0.8920935 0.8920935 0.9149792 :EIG00041: 1.2867683 1.3449049 1.3578245 1.3700482 1.3755109 :EIG00046: 1.3789460 1.3789460 1.4300846 1.4678444 1.4678444 :EIG00051: 1.5871504 1.5871504 1.6773987 1.7094159 1.8902589 :EIG00056: 1.9661672 ******************************************************** :KPT : NUMBER OF K-POINTS: 819 ------- FeSe.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00022: 22 0.082031 0.146863 2.00000000 :BAN00023: 23 0.100419 0.157714 2.00000000 :BAN00024: 24 0.121176 0.179266 2.00000000 :BAN00025: 25 0.156393 0.239875 2.00000000 :BAN00026: 26 0.201234 0.287377 2.00000000 :BAN00027: 27 0.222293 0.299951 2.00000000 :BAN00028: 28 0.224437 0.328410 2.00000000 :BAN00029: 29 0.268052 0.358129 1.92529311 :BAN00030: 30 0.268052 0.358129 1.86111037 :BAN00031: 31 0.305520 0.453836 0.11776841 :BAN00032: 32 0.305785 0.455072 0.09582811 :BAN00033: 33 0.392218 0.527765 0.00000000 :BAN00034: 34 0.392218 0.527765 0.00000000 :BAN00035: 35 0.588175 0.851665 0.00000000 :BAN00036: 36 0.695015 0.862312 0.00000000 :BAN00037: 37 0.771333 0.970651 0.00000000 Energy to separate low and high energystates: -0.08919 :NLDA : NUMBER OF ELECTRONS = 60.000 :FLDA : F E R M I - ENERGY = 0.82878 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 60.000 :FER : F E R M I - ENERGY = 0.42205 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.046636 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3852 6.4397 6.1775 0.0345 2.1285 4.3112 0.0000 1.3627 1.2246 1.2399 2.3503 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0625 -0.6212 6.0476 -3.5345 0.0564 -0.6157 0.0065 -0.7518 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3227 0.0523 0.3921 0.1026 6.1211 0.2522 0.0281 0.1455 :VZZ001: EFG INSIDE SPHERE 1 = 0.471336 UP TO R = 2.38000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.645871 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.4031 2.186310.0434 0.0107 0.7441 1.4422 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: 1.2990 -0.5904 0.0147 -0.6848 9.9819 -3.1210 0.0002 -2.7263 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.1041 0.0797 2.1716 0.0998 0.0615 0.2121 0.0105 0.2509 :VZZ002: EFG INSIDE SPHERE 2 = -4.166747 UP TO R = 2.11000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 60.000000 :SUM : SUM OF EIGENVALUES = -103.140220970 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.0125983109 = 26.1570656974 sum_i Sigma_oo(i)*n(i)/2= 81.8106491471 *n/2= 81.8172953584 :EORB -0.706277500962 ------- FeSe.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.460684982 Ry :2S 001: 2S -59.385718853 Ry :2PP001: 2P* -51.087784615 Ry :2P 001: 2P -50.170375306 Ry :3S 001: 3S -6.057680379 Ry 2.ATOM Se 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 1417.579 0.000 0.000 -1417.579 :1S 002: 1S -918.025041795 Ry :2S 002: 2S -117.290845204 Ry :2PP002: 2P* -105.138408718 Ry :2P 002: 2P -102.069031601 Ry :3S 002: 3S -14.904248400 Ry :3PP002: 3P* -10.748952832 Ry :3P 002: 3P -10.317405843 Ry ------- FeSe.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.824775 0.000000 14883.054780 14888.879555 :RTO002: 2 54.268886 0.000000 39112.290200 39166.559086 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 6.6149443 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0457030 :NTO002: TOTAL CHARGE IN SPHERE 2 = 31.6454733 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 120.00000 119.99730 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 6.6181493 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0446235 :OTO002: TOTAL CHARGE IN SPHERE 2 = 31.6463019 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 120.00000 120.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0007862 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0007427 :DIS : CHARGE DISTANCE ( 0.0007862 for atom 1 spin 1) 0.0007644 :BIG check (qbig,qrms,qtot) 0.262D-03 0.541D-03 0.764D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 8.77587 DISTAN 0.0001226 :CHARG: CLM CHARGE TOTAL 3.20592 DISTAN 0.0001853 :REDuction and DMIX in Broyd: 1.0985 0.2000 :INFO : Dynamic rescale 0.394D+01 :INFO : Number of Memory Steps 8 Skipping 277 :INFO : Reduction 1.0010 Expected 0.0391 Next 0.2648 All 1.0000 :INFO : Bounds 0.279D-01 0.200D+00 0.378D+00 0.279D-01 :DIRM : MEMORY 8/8 RESCALE 3.945 RED 1.001 PRED 0.039 NEXT 0.265 :INFO : DMIXM and Projections 0.279D-01 0.265D+00 :DIRP : |BROYD|= 0.170D-02 |PRATT|= 0.776D-04 ANGLE= 49.7 DEGREES :DIRB : |BROYD|= 0.706D-02 |PRATT|= 0.316D-03 ANGLE= 41.9 DEGREES MSEC1 MIXING SCHEME WITH 0.028 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 6.6184338 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0447333 :CTO002: TOTAL CHARGE IN SPHERE 2 = 31.6460498 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 120.00000 120.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14812.662238 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 370.461 0.000 0.000 370.461 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 370.461 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 370.461000000 partial forces ------- FeSe.scf0 -------- --------- :ITE802:802. ITERATION --------- :NATO : 2 INDEPENDEND AND 4 TOTAL ATOMS IN UNITCELL SUBSTANCE: FeSe LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.12881 7.12881 10.43450 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 530.28024 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 80 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.31329E+00 :EFG001: EFG = 0.43423 *10**21 V / m**2 V20 TOT/SRF= 0.37606 -0.05127 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.21712 0.00000 0.00000 -0.21712 0.00000 0.00000 0.00000 -0.21712 0.00000 0.00000 -0.21712 0.00000 0.00000 0.00000 0.43423 0.00000 0.00000 0.43423 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 Se VCOUL-ZERO = 0.13068E+00 :EFG002: EFG = -4.11544 *10**21 V / m**2 V20 TOT/SRF= -3.56407 0.01030 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 2.05772 0.00000 0.00000 2.05772 0.00000 0.00000 0.00000 2.05772 0.00000 0.00000 2.05772 0.00000 0.00000 0.00000 -4.11544 0.00000 0.00000 -4.11544 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 1784.895 0.000 0.000 1784.895 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.5516644E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.5516644E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4437540E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4437540E-03 :DEN : DENSITY INTEGRALS = -6223.958498 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.65955 0.65239 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.42734 -0.65955 -0.76779 v5,v5c,v5x 0.17313 0.65239 -0.47926 :VZERY:v0,v0c,v0x -0.69294 0.00000 -0.69294 v5,v5c,v5x -0.69294 0.00000 -0.69294 :VZERX:v0,v0c,v0x 0.07551 0.75349 -0.67798 v5,v5c,v5x 0.07551 0.75349 -0.67798 ------- FeSe.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5675 E(BOTTOM)= -3.605 E(TOP)= -3.530 LOCAL ORBITAL :E2_0001: E( 2)= 0.2350 E(BOTTOM)= -0.010 E(TOP)= 0.480 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Se :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= 0.3000 APW+lo :E2_0002: E( 2)= -3.1250 E(BOTTOM)= -3.160 E(TOP)= -3.090 LOCAL ORBITAL :E0_0002: E( 0)= -1.0100 E(BOTTOM)= -1.550 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 551LOs: 54 RKM= 7.99 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5714007 -3.5714007 -3.5629314 -3.5629314 -3.5593492 :EIG00006: -3.5574690 -3.1219386 -3.1218790 -3.1214241 -3.1214030 :EIG00011: -3.1210244 -3.1210244 -3.1209766 -3.1209766 -3.1203182 :EIG00016: -3.1202749 -0.6606978 -0.5693010 -0.0391831 0.0780643 :EIG00021: 0.0947617 0.0947617 0.1504589 0.1592912 0.1592912 :EIG00026: 0.2837044 0.2865865 0.3284535 0.3442556 0.3442556 :EIG00031: 0.3775243 0.4275335 0.5277426 0.5277426 0.5881715 :EIG00036: 0.7358767 0.7980001 0.8920968 0.8920968 0.9149867 :EIG00041: 1.2867223 1.3448692 1.3577853 1.3699897 1.3755102 :EIG00046: 1.3790055 1.3790055 1.4300608 1.4677843 1.4677843 :EIG00051: 1.5870811 1.5870811 1.6773871 1.7094403 1.8902383 :EIG00056: 1.9661457 ******************************************************** :KPT : NUMBER OF K-POINTS: 819 ------- FeSe.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00022: 22 0.082062 0.146842 2.00000000 :BAN00023: 23 0.100424 0.157773 2.00000000 :BAN00024: 24 0.121204 0.179276 2.00000000 :BAN00025: 25 0.156452 0.239943 2.00000000 :BAN00026: 26 0.201322 0.287498 2.00000000 :BAN00027: 27 0.222358 0.299995 2.00000000 :BAN00028: 28 0.224542 0.328453 2.00000000 :BAN00029: 29 0.268166 0.358202 1.92526114 :BAN00030: 30 0.268166 0.358202 1.86096465 :BAN00031: 31 0.305627 0.453834 0.11784963 :BAN00032: 32 0.305892 0.455068 0.09592459 :BAN00033: 33 0.392279 0.527743 0.00000000 :BAN00034: 34 0.392279 0.527743 0.00000000 :BAN00035: 35 0.588171 0.851679 0.00000000 :BAN00036: 36 0.695014 0.862284 0.00000000 :BAN00037: 37 0.771303 0.970640 0.00000000 Energy to separate low and high energystates: -0.08918 :NLDA : NUMBER OF ELECTRONS = 60.000 :FLDA : F E R M I - ENERGY = 0.82884 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 60.000 :FER : F E R M I - ENERGY = 0.42211 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.045765 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3851 6.4396 6.1768 0.0345 2.1285 4.3111 0.0000 1.3624 1.2247 1.2402 2.3496 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0624 -0.6213 6.0476 -3.5345 0.0564 -0.6158 0.0065 -0.7519 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3227 0.0523 0.3920 0.1026 6.1204 0.2523 0.0281 0.1455 :VZZ001: EFG INSIDE SPHERE 1 = 0.511741 UP TO R = 2.38000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.646505 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.4031 2.186910.0434 0.0107 0.7443 1.4426 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: 1.2991 -0.5905 0.0147 -0.6850 9.9819 -3.1211 0.0002 -2.7264 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.1040 0.0797 2.1722 0.0998 0.0615 0.2122 0.0105 0.2510 :VZZ002: EFG INSIDE SPHERE 2 = -4.171967 UP TO R = 2.11000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 60.000000 :SUM : SUM OF EIGENVALUES = -103.141518950 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.0125983109 = 26.1570656974 sum_i Sigma_oo(i)*n(i)/2= 81.8106491471 *n/2= 81.8172953584 :EORB -0.706277500962 ------- FeSe.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.460704272 Ry :2S 001: 2S -59.385733334 Ry :2PP001: 2P* -51.087801309 Ry :2P 001: 2P -50.170391798 Ry :3S 001: 3S -6.057607738 Ry 2.ATOM Se 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 1415.975 0.000 0.000 -1415.975 :1S 002: 1S -918.025103143 Ry :2S 002: 2S -117.290917735 Ry :2PP002: 2P* -105.138477315 Ry :2P 002: 2P -102.069100738 Ry :3S 002: 3S -14.904396395 Ry :3PP002: 3P* -10.749100399 Ry :3P 002: 3P -10.317554618 Ry ------- FeSe.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.823269 0.000000 14883.057514 14888.880783 :RTO002: 2 54.270434 0.000000 39112.286605 39166.557040 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 6.6154165 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0448324 :NTO002: TOTAL CHARGE IN SPHERE 2 = 31.6461078 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 120.00000 119.99730 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 6.6184338 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0447333 :OTO002: TOTAL CHARGE IN SPHERE 2 = 31.6460498 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 120.00000 120.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0001092 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0001191 :DIS : CHARGE DISTANCE ( 0.0001191 for atom 2 spin 1) 0.0001142 :BIG check (qbig,qrms,qtot) 0.397D-04 0.808D-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 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 8.77489 DISTAN 0.0000735 :CHARG: CLM CHARGE TOTAL 3.20593 DISTAN 0.0000400 :REDuction and DMIX in Broyd: 1.0998 0.2000 :INFO : Dynamic rescale 0.361D+01 :INFO : Number of Memory Steps 8 Skipping 278 :INFO : Reduction 0.4508 Expected 0.2648 Next 0.9985 All 0.2503 :INFO : Bounds 0.558D-01 0.200D+00 0.100D+00 0.558D-01 :DIRM : MEMORY 8/8 RESCALE 3.608 RED 0.451 PRED 0.265 NEXT 0.999 :INFO : DMIXM and Projections 0.558D-01 0.999D+00 :DIRP : |BROYD|= 0.783D-04 |PRATT|= 0.852D-04 ANGLE= 9.6 DEGREES :DIRB : |BROYD|= 0.180D-03 |PRATT|= 0.157D-03 ANGLE= 24.0 DEGREES MSEC1 MIXING SCHEME WITH 0.056 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 6.6184190 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0447396 :CTO002: TOTAL CHARGE IN SPHERE 2 = 31.6460509 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 120.00000 120.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14812.662038 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 368.920 0.000 0.000 368.920 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 368.920 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 368.920000000 partial forces ------- FeSe.scf0 -------- --------- :ITE803:803. ITERATION --------- :NATO : 2 INDEPENDEND AND 4 TOTAL ATOMS IN UNITCELL SUBSTANCE: FeSe LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.12881 7.12881 10.43450 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 530.28024 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 80 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.31329E+00 :EFG001: EFG = 0.43370 *10**21 V / m**2 V20 TOT/SRF= 0.37559 -0.05128 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.21685 0.00000 0.00000 -0.21685 0.00000 0.00000 0.00000 -0.21685 0.00000 0.00000 -0.21685 0.00000 0.00000 0.00000 0.43370 0.00000 0.00000 0.43370 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 Se VCOUL-ZERO = 0.13068E+00 :EFG002: EFG = -4.11686 *10**21 V / m**2 V20 TOT/SRF= -3.56531 0.01030 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 2.05843 0.00000 0.00000 2.05843 0.00000 0.00000 0.00000 2.05843 0.00000 0.00000 2.05843 0.00000 0.00000 0.00000 -4.11686 0.00000 0.00000 -4.11686 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 1785.261 0.000 0.000 1785.261 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.5516566E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.5516566E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4437718E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4437718E-03 :DEN : DENSITY INTEGRALS = -6223.958276 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.65956 0.65239 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.42735 -0.65956 -0.76779 v5,v5c,v5x 0.17313 0.65239 -0.47926 :VZERY:v0,v0c,v0x -0.69294 0.00000 -0.69294 v5,v5c,v5x -0.69294 0.00000 -0.69294 :VZERX:v0,v0c,v0x 0.07551 0.75349 -0.67798 v5,v5c,v5x 0.07551 0.75349 -0.67798 ------- FeSe.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5675 E(BOTTOM)= -3.605 E(TOP)= -3.530 LOCAL ORBITAL :E2_0001: E( 2)= 0.2350 E(BOTTOM)= -0.010 E(TOP)= 0.480 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Se :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= 0.3000 APW+lo :E2_0002: E( 2)= -3.1250 E(BOTTOM)= -3.160 E(TOP)= -3.090 LOCAL ORBITAL :E0_0002: E( 0)= -1.0100 E(BOTTOM)= -1.550 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 551LOs: 54 RKM= 7.99 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5714041 -3.5714041 -3.5629347 -3.5629347 -3.5593485 :EIG00006: -3.5574683 -3.1219387 -3.1218792 -3.1214243 -3.1214032 :EIG00011: -3.1210242 -3.1210242 -3.1209764 -3.1209764 -3.1203178 :EIG00016: -3.1202745 -0.6606984 -0.5693014 -0.0391831 0.0780619 :EIG00021: 0.0947607 0.0947607 0.1504550 0.1592905 0.1592905 :EIG00026: 0.2837047 0.2865874 0.3284496 0.3442547 0.3442547 :EIG00031: 0.3775205 0.4275352 0.5277428 0.5277428 0.5881706 :EIG00036: 0.7358747 0.7980004 0.8920962 0.8920962 0.9149875 :EIG00041: 1.2867242 1.3448703 1.3577855 1.3699900 1.3755105 :EIG00046: 1.3790037 1.3790037 1.4300604 1.4677852 1.4677852 :EIG00051: 1.5870825 1.5870825 1.6773875 1.7094400 1.8902383 :EIG00056: 1.9661453 ******************************************************** :KPT : NUMBER OF K-POINTS: 819 ------- FeSe.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00022: 22 0.082062 0.146841 2.00000000 :BAN00023: 23 0.100423 0.157769 2.00000000 :BAN00024: 24 0.121203 0.179275 2.00000000 :BAN00025: 25 0.156448 0.239940 2.00000000 :BAN00026: 26 0.201320 0.287499 2.00000000 :BAN00027: 27 0.222356 0.299997 2.00000000 :BAN00028: 28 0.224540 0.328450 2.00000000 :BAN00029: 29 0.268165 0.358201 1.92525801 :BAN00030: 30 0.268165 0.358201 1.86096825 :BAN00031: 31 0.305626 0.453833 0.11784863 :BAN00032: 32 0.305891 0.455068 0.09592510 :BAN00033: 33 0.392277 0.527743 0.00000000 :BAN00034: 34 0.392277 0.527743 0.00000000 :BAN00035: 35 0.588171 0.851678 0.00000000 :BAN00036: 36 0.695014 0.862285 0.00000000 :BAN00037: 37 0.771303 0.970639 0.00000000 Energy to separate low and high energystates: -0.08918 :NLDA : NUMBER OF ELECTRONS = 60.000 :FLDA : F E R M I - ENERGY = 0.82883 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 60.000 :FER : F E R M I - ENERGY = 0.42186 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.046267 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3851 6.4395 6.1775 0.0345 2.1285 4.3110 0.0000 1.3662 1.2229 1.2424 2.3460 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0624 -0.6213 6.0476 -3.5345 0.0564 -0.6158 0.0065 -0.7519 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3226 0.0522 0.3919 0.1027 6.1211 0.2523 0.0281 0.1457 :VZZ001: EFG INSIDE SPHERE 1 = 0.456083 UP TO R = 2.38000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.646563 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.4031 2.187110.0433 0.0107 0.7444 1.4427 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: 1.2991 -0.5905 0.0147 -0.6850 9.9819 -3.1211 0.0002 -2.7264 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.1040 0.0795 2.1724 0.0999 0.0615 0.2123 0.0104 0.2510 :VZZ002: EFG INSIDE SPHERE 2 = -4.179642 UP TO R = 2.11000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 60.000000 :SUM : SUM OF EIGENVALUES = -103.140982685 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 76.9857393409 = 26.1533394792 sum_i Sigma_oo(i)*n(i)/2= 81.7870934001 *n/2= 81.7917063939 :EORB -0.706464188332 ------- FeSe.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.460710707 Ry :2S 001: 2S -59.385737782 Ry :2PP001: 2P* -51.087806029 Ry :2P 001: 2P -50.170396492 Ry :3S 001: 3S -6.057609771 Ry 2.ATOM Se 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 1416.206 0.000 0.000 -1416.206 :1S 002: 1S -918.025107628 Ry :2S 002: 2S -117.290920622 Ry :2PP002: 2P* -105.138480498 Ry :2P 002: 2P -102.069103879 Ry :3S 002: 3S -14.904396269 Ry :3PP002: 3P* -10.749100289 Ry :3P 002: 3P -10.317554464 Ry ------- FeSe.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.822667 0.000000 14883.057534 14888.880201 :RTO002: 2 54.270733 0.000000 39112.286724 39166.557457 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 6.6142962 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0453344 :NTO002: TOTAL CHARGE IN SPHERE 2 = 31.6461659 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 120.00000 119.99730 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 6.6184190 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0447396 :OTO002: TOTAL CHARGE IN SPHERE 2 = 31.6460509 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 120.00000 120.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0007839 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0001766 :DIS : CHARGE DISTANCE ( 0.0007839 for atom 1 spin 1) 0.0004802 :BIG check (qbig,qrms,qtot) 0.261D-03 0.402D-03 0.480D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 8.77494 DISTAN 0.0001492 :CHARG: CLM CHARGE TOTAL 3.20593 DISTAN 0.0003037 :REDuction and DMIX in Broyd: 1.0990 0.2000 :INFO : Dynamic rescale 0.365D+01 :INFO : Number of Memory Steps 8 Skipping 279 :INFO : Reduction 5.5537 Expected 0.9985 Next 0.1302 All 6.4519 :INFO : Bounds 0.279D-01 0.200D+00 0.768D+00 0.279D-01 :DIRM : MEMORY 8/8 RESCALE 3.654 RED 5.554 PRED 0.999 NEXT 0.130 :INFO : DMIXM and Projections 0.279D-01 0.130D+00 :DIRP : |BROYD|= 0.385D-04 |PRATT|= 0.875D-04 ANGLE= 120.5 DEGREES :DIRB : |BROYD|= 0.214D-03 |PRATT|= 0.509D-03 ANGLE= 126.7 DEGREES MSEC1 MIXING SCHEME WITH 0.028 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 6.6184236 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0447342 :CTO002: TOTAL CHARGE IN SPHERE 2 = 31.6460541 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 120.00000 120.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14812.661640 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 369.055 0.000 0.000 369.055 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 369.055 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 369.055000000 partial forces ------- FeSe.scf0 -------- --------- :ITE804:804. ITERATION --------- :NATO : 2 INDEPENDEND AND 4 TOTAL ATOMS IN UNITCELL SUBSTANCE: FeSe LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.12881 7.12881 10.43450 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 530.28024 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 80 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.31329E+00 :EFG001: EFG = 0.43456 *10**21 V / m**2 V20 TOT/SRF= 0.37634 -0.05128 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.21728 0.00000 0.00000 -0.21728 0.00000 0.00000 0.00000 -0.21728 0.00000 0.00000 -0.21728 0.00000 0.00000 0.00000 0.43456 0.00000 0.00000 0.43456 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 Se VCOUL-ZERO = 0.13068E+00 :EFG002: EFG = -4.11624 *10**21 V / m**2 V20 TOT/SRF= -3.56477 0.01030 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 2.05812 0.00000 0.00000 2.05812 0.00000 0.00000 0.00000 2.05812 0.00000 0.00000 2.05812 0.00000 0.00000 0.00000 -4.11624 0.00000 0.00000 -4.11624 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 1785.125 0.000 0.000 1785.125 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.5516382E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.5516382E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4437713E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4437713E-03 :DEN : DENSITY INTEGRALS = -6223.958444 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.65956 0.65239 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.42735 -0.65956 -0.76779 v5,v5c,v5x 0.17313 0.65239 -0.47926 :VZERY:v0,v0c,v0x -0.69294 0.00000 -0.69294 v5,v5c,v5x -0.69294 0.00000 -0.69294 :VZERX:v0,v0c,v0x 0.07551 0.75349 -0.67798 v5,v5c,v5x 0.07551 0.75349 -0.67798 ------- FeSe.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5675 E(BOTTOM)= -3.605 E(TOP)= -3.530 LOCAL ORBITAL :E2_0001: E( 2)= 0.2350 E(BOTTOM)= -0.010 E(TOP)= 0.480 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Se :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= 0.3000 APW+lo :E2_0002: E( 2)= -3.1250 E(BOTTOM)= -3.160 E(TOP)= -3.090 LOCAL ORBITAL :E0_0002: E( 0)= -1.0100 E(BOTTOM)= -1.550 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 551LOs: 54 RKM= 7.99 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5714044 -3.5714044 -3.5629351 -3.5629351 -3.5593526 :EIG00006: -3.5574725 -3.1219360 -3.1218764 -3.1214215 -3.1214005 :EIG00011: -3.1210216 -3.1210216 -3.1209738 -3.1209738 -3.1203153 :EIG00016: -3.1202720 -0.6606972 -0.5692999 -0.0391834 0.0780620 :EIG00021: 0.0947601 0.0947601 0.1504547 0.1592909 0.1592909 :EIG00026: 0.2837017 0.2865849 0.3284495 0.3442532 0.3442532 :EIG00031: 0.3775204 0.4275354 0.5277427 0.5277427 0.5881712 :EIG00036: 0.7358750 0.7979995 0.8920962 0.8920962 0.9149870 :EIG00041: 1.2867238 1.3448702 1.3577860 1.3699908 1.3755103 :EIG00046: 1.3790036 1.3790036 1.4300612 1.4677858 1.4677858 :EIG00051: 1.5870829 1.5870829 1.6773877 1.7094397 1.8902388 :EIG00056: 1.9661454 ******************************************************** :KPT : NUMBER OF K-POINTS: 819 ------- FeSe.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00022: 22 0.082061 0.146841 2.00000000 :BAN00023: 23 0.100423 0.157769 2.00000000 :BAN00024: 24 0.121203 0.179275 2.00000000 :BAN00025: 25 0.156448 0.239940 2.00000000 :BAN00026: 26 0.201319 0.287495 2.00000000 :BAN00027: 27 0.222355 0.299994 2.00000000 :BAN00028: 28 0.224539 0.328450 2.00000000 :BAN00029: 29 0.268162 0.358200 1.92525941 :BAN00030: 30 0.268162 0.358200 1.86096999 :BAN00031: 31 0.305624 0.453833 0.11784754 :BAN00032: 32 0.305889 0.455068 0.09592306 :BAN00033: 33 0.392276 0.527743 0.00000000 :BAN00034: 34 0.392276 0.527743 0.00000000 :BAN00035: 35 0.588171 0.851679 0.00000000 :BAN00036: 36 0.695014 0.862285 0.00000000 :BAN00037: 37 0.771303 0.970639 0.00000000 Energy to separate low and high energystates: -0.08918 :NLDA : NUMBER OF ELECTRONS = 60.000 :FLDA : F E R M I - ENERGY = 0.82883 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 60.000 :FER : F E R M I - ENERGY = 0.42186 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.046281 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3851 6.4395 6.1775 0.0345 2.1285 4.3110 0.0000 1.3662 1.2228 1.2424 2.3461 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0624 -0.6213 6.0476 -3.5345 0.0564 -0.6158 0.0065 -0.7518 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3226 0.0522 0.3919 0.1027 6.1211 0.2523 0.0281 0.1457 :VZZ001: EFG INSIDE SPHERE 1 = 0.455023 UP TO R = 2.38000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.646554 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.4031 2.187110.0433 0.0107 0.7444 1.4427 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: 1.2991 -0.5905 0.0147 -0.6850 9.9819 -3.1211 0.0002 -2.7264 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.1040 0.0795 2.1724 0.0999 0.0615 0.2123 0.0104 0.2510 :VZZ002: EFG INSIDE SPHERE 2 = -4.179690 UP TO R = 2.11000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 60.000000 :SUM : SUM OF EIGENVALUES = -103.140959308 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 76.9857393409 = 26.1533394792 sum_i Sigma_oo(i)*n(i)/2= 81.7870934001 *n/2= 81.7917063939 :EORB -0.706464188332 ------- FeSe.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.460707473 Ry :2S 001: 2S -59.385736545 Ry :2PP001: 2P* -51.087804509 Ry :2P 001: 2P -50.170394998 Ry :3S 001: 3S -6.057611346 Ry 2.ATOM Se 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 1416.115 0.000 0.000 -1416.115 :1S 002: 1S -918.025103691 Ry :2S 002: 2S -117.290917356 Ry :2PP002: 2P* -105.138477135 Ry :2P 002: 2P -102.069100530 Ry :3S 002: 3S -14.904393574 Ry :3PP002: 3P* -10.749097595 Ry :3P 002: 3P -10.317551779 Ry ------- FeSe.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.822684 0.000000 14883.057466 14888.880150 :RTO002: 2 54.270693 0.000000 39112.286739 39166.557431 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 6.6142887 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0453477 :NTO002: TOTAL CHARGE IN SPHERE 2 = 31.6461565 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 120.00000 119.99730 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 6.6184236 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0447342 :OTO002: TOTAL CHARGE IN SPHERE 2 = 31.6460541 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 120.00000 120.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0007920 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0001723 :DIS : CHARGE DISTANCE ( 0.0007920 for atom 1 spin 1) 0.0004822 :BIG check (qbig,qrms,qtot) 0.264D-03 0.405D-03 0.482D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 8.77493 DISTAN 0.0001501 :CHARG: CLM CHARGE TOTAL 3.20593 DISTAN 0.0003066 :REDuction and DMIX in Broyd: 1.0990 0.2000 :INFO : Dynamic rescale 0.370D+01 :INFO : Number of Memory Steps 8 Skipping 280 :INFO : Reduction 1.0077 Expected 0.1302 Next 0.0687 All 1.0093 :INFO : Bounds 0.276D-01 0.200D+00 0.146D+01 0.276D-01 :DIRM : MEMORY 8/8 RESCALE 3.700 RED 1.008 PRED 0.130 NEXT 0.069 :INFO : DMIXM and Projections 0.276D-01 0.687D-01 :DIRP : |BROYD|= 0.865D-03 |PRATT|= 0.883D-04 ANGLE= 33.5 DEGREES :DIRB : |BROYD|= 0.311D-02 |PRATT|= 0.510D-03 ANGLE= 30.1 DEGREES MSEC1 MIXING SCHEME WITH 0.028 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 6.6182110 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0448159 :CTO002: TOTAL CHARGE IN SPHERE 2 = 31.6460786 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 120.00000 120.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14812.661643 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 369.010 0.000 0.000 369.010 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 0.000 369.010 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 369.010000000 partial forces ------- FeSe.scf0 -------- --------- :ITE805:805. ITERATION --------- :NATO : 2 INDEPENDEND AND 4 TOTAL ATOMS IN UNITCELL SUBSTANCE: FeSe LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.12881 7.12881 10.43450 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 530.28024 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 80 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.31325E+00 :EFG001: EFG = 0.42957 *10**21 V / m**2 V20 TOT/SRF= 0.37201 -0.05140 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.21478 0.00000 0.00000 -0.21478 0.00000 0.00000 0.00000 -0.21478 0.00000 0.00000 -0.21478 0.00000 0.00000 0.00000 0.42957 0.00000 0.00000 0.42957 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 Se VCOUL-ZERO = 0.13068E+00 :EFG002: EFG = -4.12998 *10**21 V / m**2 V20 TOT/SRF= -3.57667 0.01028 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 2.06499 0.00000 0.00000 2.06499 0.00000 0.00000 0.00000 2.06499 0.00000 0.00000 2.06499 0.00000 0.00000 0.00000 -4.12998 0.00000 0.00000 -4.12998 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 1789.084 0.000 0.000 1789.084 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.5516255E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.5516255E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4438744E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4438744E-03 :DEN : DENSITY INTEGRALS = -6223.957493 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.65961 0.65245 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.42740 -0.65961 -0.76780 v5,v5c,v5x 0.17318 0.65245 -0.47926 :VZERY:v0,v0c,v0x -0.69294 0.00000 -0.69294 v5,v5c,v5x -0.69294 0.00000 -0.69294 :VZERX:v0,v0c,v0x 0.07551 0.75347 -0.67796 v5,v5c,v5x 0.07551 0.75347 -0.67796 ------- FeSe.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5675 E(BOTTOM)= -3.605 E(TOP)= -3.530 LOCAL ORBITAL :E2_0001: E( 2)= 0.2350 E(BOTTOM)= -0.010 E(TOP)= 0.480 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Se :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= 0.3000 APW+lo :E2_0002: E( 2)= -3.1250 E(BOTTOM)= -3.160 E(TOP)= -3.090 LOCAL ORBITAL :E0_0002: E( 0)= -1.0100 E(BOTTOM)= -1.550 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 551LOs: 54 RKM= 7.99 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5714038 -3.5714038 -3.5629342 -3.5629342 -3.5593180 :EIG00006: -3.5574378 -3.1219388 -3.1218793 -3.1214247 -3.1214036 :EIG00011: -3.1210200 -3.1210200 -3.1209722 -3.1209722 -3.1203121 :EIG00016: -3.1202689 -0.6607023 -0.5693038 -0.0391776 0.0780521 :EIG00021: 0.0947610 0.0947610 0.1504419 0.1592891 0.1592891 :EIG00026: 0.2837273 0.2866147 0.3284405 0.3442631 0.3442631 :EIG00031: 0.3775158 0.4275577 0.5277563 0.5277563 0.5881619 :EIG00036: 0.7358637 0.7980098 0.8920944 0.8920944 0.9149958 :EIG00041: 1.2867498 1.3448865 1.3577886 1.3699973 1.3755148 :EIG00046: 1.3789863 1.3789863 1.4300547 1.4677962 1.4677962 :EIG00051: 1.5870999 1.5870999 1.6773887 1.7094380 1.8902367 :EIG00056: 1.9661517 ******************************************************** :KPT : NUMBER OF K-POINTS: 819 ------- FeSe.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00022: 22 0.082063 0.146837 2.00000000 :BAN00023: 23 0.100420 0.157757 2.00000000 :BAN00024: 24 0.121199 0.179271 2.00000000 :BAN00025: 25 0.156436 0.239935 2.00000000 :BAN00026: 26 0.201328 0.287521 2.00000000 :BAN00027: 27 0.222346 0.300027 2.00000000 :BAN00028: 28 0.224538 0.328441 2.00000000 :BAN00029: 29 0.268175 0.358206 1.92524168 :BAN00030: 30 0.268175 0.358206 1.86098229 :BAN00031: 31 0.305636 0.453846 0.11784234 :BAN00032: 32 0.305901 0.455081 0.09593369 :BAN00033: 33 0.392289 0.527756 0.00000000 :BAN00034: 34 0.392289 0.527756 0.00000000 :BAN00035: 35 0.588162 0.851672 0.00000000 :BAN00036: 36 0.695020 0.862295 0.00000000 :BAN00037: 37 0.771315 0.970644 0.00000000 Energy to separate low and high energystates: -0.08918 :NLDA : NUMBER OF ELECTRONS = 60.000 :FLDA : F E R M I - ENERGY = 0.82884 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 60.000 :FER : F E R M I - ENERGY = 0.42186 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.046294 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3851 6.4395 6.1775 0.0345 2.1285 4.3110 0.0000 1.3661 1.2230 1.2424 2.3460 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0624 -0.6213 6.0476 -3.5345 0.0564 -0.6158 0.0065 -0.7518 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3226 0.0522 0.3919 0.1027 6.1210 0.2523 0.0281 0.1457 :VZZ001: EFG INSIDE SPHERE 1 = 0.463939 UP TO R = 2.38000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.646533 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.4031 2.187010.0433 0.0107 0.7443 1.4427 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: 1.2991 -0.5905 0.0147 -0.6849 9.9819 -3.1211 0.0002 -2.7265 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.1040 0.0794 2.1723 0.0999 0.0615 0.2122 0.0104 0.2510 :VZZ002: EFG INSIDE SPHERE 2 = -4.176579 UP TO R = 2.11000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 60.000000 :SUM : SUM OF EIGENVALUES = -103.140755127 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 76.9857393409 = 26.1533394792 sum_i Sigma_oo(i)*n(i)/2= 81.7870934001 *n/2= 81.7917063939 :EORB -0.706464188332 ------- FeSe.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.460753168 Ry :2S 001: 2S -59.385744954 Ry :2PP001: 2P* -51.087817638 Ry :2P 001: 2P -50.170407697 Ry :3S 001: 3S -6.057597756 Ry 2.ATOM Se 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 1418.592 0.000 0.000 -1418.592 :1S 002: 1S -918.025158215 Ry :2S 002: 2S -117.290954423 Ry :2PP002: 2P* -105.138517546 Ry :2P 002: 2P -102.069140473 Ry :3S 002: 3S -14.904393367 Ry :3PP002: 3P* -10.749097544 Ry :3P 002: 3P -10.317551152 Ry ------- FeSe.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.822872 0.000000 14883.057714 14888.880585 :RTO002: 2 54.270956 0.000000 39112.287763 39166.558719 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 6.6143042 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0453606 :NTO002: TOTAL CHARGE IN SPHERE 2 = 31.6461357 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 120.00000 119.99730 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 6.6182110 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0448159 :OTO002: TOTAL CHARGE IN SPHERE 2 = 31.6460786 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 120.00000 120.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0006780 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000977 :DIS : CHARGE DISTANCE ( 0.0006780 for atom 1 spin 1) 0.0003879 :BIG check (qbig,qrms,qtot) 0.226D-03 0.343D-03 0.388D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 8.77550 DISTAN 0.0001148 :CHARG: CLM CHARGE TOTAL 3.20593 DISTAN 0.0002554 :REDuction and DMIX in Broyd: 1.0992 0.2000 :INFO : Dynamic rescale 0.376D+01 :INFO : Number of Memory Steps 8 Skipping 281 :INFO : Reduction 0.7999 Expected 0.0687 Next 0.0762 All 0.8313 :INFO : Bounds 0.332D-01 0.200D+00 0.131D+01 0.332D-01 :DIRM : MEMORY 8/8 RESCALE 3.760 RED 0.800 PRED 0.069 NEXT 0.076 :INFO : DMIXM and Projections 0.332D-01 0.762D-01 :DIRP : |BROYD|= 0.119D-03 |PRATT|= 0.826D-04 ANGLE= 40.9 DEGREES :DIRB : |BROYD|= 0.439D-03 |PRATT|= 0.510D-03 ANGLE= 27.7 DEGREES MSEC1 MIXING SCHEME WITH 0.033 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 6.6181762 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0448284 :CTO002: TOTAL CHARGE IN SPHERE 2 = 31.6460835 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 120.00000 120.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14812.661645 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 370.492 0.000 0.000 370.492 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 0.000 370.492 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 370.492000000 partial forces ------- FeSe.scf0 -------- --------- :ITE806:806. ITERATION --------- :NATO : 2 INDEPENDEND AND 4 TOTAL ATOMS IN UNITCELL SUBSTANCE: FeSe LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.12881 7.12881 10.43450 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 530.28024 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 80 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.31325E+00 :EFG001: EFG = 0.42956 *10**21 V / m**2 V20 TOT/SRF= 0.37201 -0.05141 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.21478 0.00000 0.00000 -0.21478 0.00000 0.00000 0.00000 -0.21478 0.00000 0.00000 -0.21478 0.00000 0.00000 0.00000 0.42956 0.00000 0.00000 0.42956 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 Se VCOUL-ZERO = 0.13069E+00 :EFG002: EFG = -4.13171 *10**21 V / m**2 V20 TOT/SRF= -3.57817 0.01028 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 2.06586 0.00000 0.00000 2.06586 0.00000 0.00000 0.00000 2.06586 0.00000 0.00000 2.06586 0.00000 0.00000 0.00000 -4.13171 0.00000 0.00000 -4.13171 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 1789.396 0.000 0.000 1789.396 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.5516021E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.5516021E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4438869E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4438869E-03 :DEN : DENSITY INTEGRALS = -6223.957781 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.65961 0.65245 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.42741 -0.65961 -0.76780 v5,v5c,v5x 0.17319 0.65245 -0.47926 :VZERY:v0,v0c,v0x -0.69294 0.00000 -0.69294 v5,v5c,v5x -0.69294 0.00000 -0.69294 :VZERX:v0,v0c,v0x 0.07551 0.75346 -0.67796 v5,v5c,v5x 0.07551 0.75346 -0.67796 ------- FeSe.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5675 E(BOTTOM)= -3.605 E(TOP)= -3.530 LOCAL ORBITAL :E2_0001: E( 2)= 0.2350 E(BOTTOM)= -0.010 E(TOP)= 0.480 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Se :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= 0.3000 APW+lo :E2_0002: E( 2)= -3.1250 E(BOTTOM)= -3.160 E(TOP)= -3.090 LOCAL ORBITAL :E0_0002: E( 0)= -1.0100 E(BOTTOM)= -1.550 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 551LOs: 54 RKM= 7.99 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5713973 -3.5713973 -3.5629276 -3.5629276 -3.5593103 :EIG00006: -3.5574300 -3.1219378 -3.1218782 -3.1214237 -3.1214027 :EIG00011: -3.1210184 -3.1210184 -3.1209706 -3.1209706 -3.1203103 :EIG00016: -3.1202670 -0.6607016 -0.5693030 -0.0391760 0.0780543 :EIG00021: 0.0947639 0.0947639 0.1504458 0.1592908 0.1592908 :EIG00026: 0.2837337 0.2866210 0.3284456 0.3442677 0.3442677 :EIG00031: 0.3775218 0.4275611 0.5277601 0.5277601 0.5881619 :EIG00036: 0.7358652 0.7980121 0.8920952 0.8920952 0.9149972 :EIG00041: 1.2867531 1.3448886 1.3577896 1.3699991 1.3755155 :EIG00046: 1.3789858 1.3789858 1.4300548 1.4677978 1.4677978 :EIG00051: 1.5871024 1.5871024 1.6773896 1.7094385 1.8902375 :EIG00056: 1.9661543 ******************************************************** :KPT : NUMBER OF K-POINTS: 819 ------- FeSe.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00022: 22 0.082066 0.146839 2.00000000 :BAN00023: 23 0.100423 0.157761 2.00000000 :BAN00024: 24 0.121201 0.179273 2.00000000 :BAN00025: 25 0.156440 0.239940 2.00000000 :BAN00026: 26 0.201333 0.287528 2.00000000 :BAN00027: 27 0.222350 0.300033 2.00000000 :BAN00028: 28 0.224541 0.328446 2.00000000 :BAN00029: 29 0.268181 0.358210 1.92524257 :BAN00030: 30 0.268181 0.358210 1.86097921 :BAN00031: 31 0.305642 0.453851 0.11784278 :BAN00032: 32 0.305906 0.455085 0.09593544 :BAN00033: 33 0.392295 0.527760 0.00000000 :BAN00034: 34 0.392295 0.527760 0.00000000 :BAN00035: 35 0.588162 0.851672 0.00000000 :BAN00036: 36 0.695023 0.862297 0.00000000 :BAN00037: 37 0.771318 0.970647 0.00000000 Energy to separate low and high energystates: -0.08918 :NLDA : NUMBER OF ELECTRONS = 60.000 :FLDA : F E R M I - ENERGY = 0.82884 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 60.000 :FER : F E R M I - ENERGY = 0.42187 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.046274 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3851 6.4395 6.1774 0.0345 2.1285 4.3110 0.0000 1.3661 1.2230 1.2424 2.3460 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0624 -0.6213 6.0476 -3.5345 0.0564 -0.6158 0.0065 -0.7518 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3226 0.0522 0.3919 0.1027 6.1210 0.2523 0.0281 0.1457 :VZZ001: EFG INSIDE SPHERE 1 = 0.464236 UP TO R = 2.38000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.646539 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.4031 2.187010.0433 0.0107 0.7443 1.4427 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: 1.2991 -0.5905 0.0147 -0.6849 9.9819 -3.1211 0.0002 -2.7265 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.1040 0.0795 2.1723 0.0999 0.0615 0.2122 0.0105 0.2510 :VZZ002: EFG INSIDE SPHERE 2 = -4.176415 UP TO R = 2.11000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 60.000000 :SUM : SUM OF EIGENVALUES = -103.140558741 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 76.9857393409 = 26.1533394792 sum_i Sigma_oo(i)*n(i)/2= 81.7870934001 *n/2= 81.7917063939 :EORB -0.706464188332 ------- FeSe.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.460750460 Ry :2S 001: 2S -59.385738012 Ry :2PP001: 2P* -51.087811197 Ry :2P 001: 2P -50.170401210 Ry :3S 001: 3S -6.057590473 Ry 2.ATOM Se 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 1418.794 0.000 0.000 -1418.794 :1S 002: 1S -918.025163042 Ry :2S 002: 2S -117.290957544 Ry :2PP002: 2P* -105.138521028 Ry :2P 002: 2P -102.069143904 Ry :3S 002: 3S -14.904391914 Ry :3PP002: 3P* -10.749096113 Ry :3P 002: 3P -10.317549649 Ry ------- FeSe.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.822887 0.000000 14883.057679 14888.880566 :RTO002: 2 54.270954 0.000000 39112.287886 39166.558840 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 6.6143322 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0453405 :NTO002: TOTAL CHARGE IN SPHERE 2 = 31.6461418 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 120.00000 119.99730 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 6.6181762 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0448284 :OTO002: TOTAL CHARGE IN SPHERE 2 = 31.6460835 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 120.00000 120.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0006420 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000906 :DIS : CHARGE DISTANCE ( 0.0006420 for atom 1 spin 1) 0.0003663 :BIG check (qbig,qrms,qtot) 0.214D-03 0.324D-03 0.366D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 8.77558 DISTAN 0.0001106 :CHARG: CLM CHARGE TOTAL 3.20593 DISTAN 0.0002465 :REDuction and DMIX in Broyd: 1.0993 0.2000 :INFO : Dynamic rescale 0.382D+01 :INFO : Number of Memory Steps 8 Skipping 282 :INFO : Reduction 0.9640 Expected 0.0762 Next 0.0744 All 0.9648 :INFO : Bounds 0.344D-01 0.200D+00 0.134D+01 0.344D-01 :DIRM : MEMORY 8/8 RESCALE 3.822 RED 0.964 PRED 0.076 NEXT 0.074 :INFO : DMIXM and Projections 0.344D-01 0.744D-01 :DIRP : |BROYD|= 0.155D-03 |PRATT|= 0.838D-04 ANGLE= 37.0 DEGREES :DIRB : |BROYD|= 0.594D-03 |PRATT|= 0.510D-03 ANGLE= 27.2 DEGREES MSEC1 MIXING SCHEME WITH 0.034 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 6.6181275 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0448436 :CTO002: TOTAL CHARGE IN SPHERE 2 = 31.6460926 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 120.00000 120.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14812.661641 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 370.602 0.000 0.000 370.602 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 370.602 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 370.602000000 partial forces ------- FeSe.scf0 -------- --------- :ITE807:807. ITERATION --------- :NATO : 2 INDEPENDEND AND 4 TOTAL ATOMS IN UNITCELL SUBSTANCE: FeSe LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.12881 7.12881 10.43450 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 530.28024 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 80 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.31325E+00 :EFG001: EFG = 0.43012 *10**21 V / m**2 V20 TOT/SRF= 0.37249 -0.05143 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.21506 0.00000 0.00000 -0.21506 0.00000 0.00000 0.00000 -0.21506 0.00000 0.00000 -0.21506 0.00000 0.00000 0.00000 0.43012 0.00000 0.00000 0.43012 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 Se VCOUL-ZERO = 0.13069E+00 :EFG002: EFG = -4.13360 *10**21 V / m**2 V20 TOT/SRF= -3.57980 0.01027 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 2.06680 0.00000 0.00000 2.06680 0.00000 0.00000 0.00000 2.06680 0.00000 0.00000 2.06680 0.00000 0.00000 0.00000 -4.13360 0.00000 0.00000 -4.13360 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 1789.608 0.000 0.000 1789.608 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.5515553E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.5515553E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4438990E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4438990E-03 :DEN : DENSITY INTEGRALS = -6223.958438 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.65961 0.65246 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.42741 -0.65961 -0.76780 v5,v5c,v5x 0.17319 0.65246 -0.47926 :VZERY:v0,v0c,v0x -0.69294 0.00000 -0.69294 v5,v5c,v5x -0.69294 0.00000 -0.69294 :VZERX:v0,v0c,v0x 0.07551 0.75346 -0.67795 v5,v5c,v5x 0.07551 0.75346 -0.67795 ------- FeSe.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5675 E(BOTTOM)= -3.605 E(TOP)= -3.530 LOCAL ORBITAL :E2_0001: E( 2)= 0.2350 E(BOTTOM)= -0.010 E(TOP)= 0.480 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Se :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= 0.3000 APW+lo :E2_0002: E( 2)= -3.1250 E(BOTTOM)= -3.160 E(TOP)= -3.090 LOCAL ORBITAL :E0_0002: E( 0)= -1.0100 E(BOTTOM)= -1.550 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 551LOs: 54 RKM= 7.99 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5713855 -3.5713855 -3.5629157 -3.5629157 -3.5592996 :EIG00006: -3.5574193 -3.1219346 -3.1218750 -3.1214206 -3.1213995 :EIG00011: -3.1210146 -3.1210146 -3.1209668 -3.1209668 -3.1203062 :EIG00016: -3.1202629 -0.6606995 -0.5693004 -0.0391732 0.0780592 :EIG00021: 0.0947691 0.0947691 0.1504543 0.1592944 0.1592944 :EIG00026: 0.2837429 0.2866297 0.3284555 0.3442752 0.3442752 :EIG00031: 0.3775333 0.4275655 0.5277663 0.5277663 0.5881628 :EIG00036: 0.7358690 0.7980154 0.8920971 0.8920971 0.9149991 :EIG00041: 1.2867573 1.3448914 1.3577914 1.3700021 1.3755161 :EIG00046: 1.3789863 1.3789863 1.4300557 1.4678000 1.4678000 :EIG00051: 1.5871058 1.5871058 1.6773912 1.7094397 1.8902393 :EIG00056: 1.9661588 ******************************************************** :KPT : NUMBER OF K-POINTS: 819 ------- FeSe.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00022: 22 0.082071 0.146842 2.00000000 :BAN00023: 23 0.100428 0.157769 2.00000000 :BAN00024: 24 0.121206 0.179277 2.00000000 :BAN00025: 25 0.156448 0.239949 2.00000000 :BAN00026: 26 0.201341 0.287537 2.00000000 :BAN00027: 27 0.222356 0.300041 2.00000000 :BAN00028: 28 0.224547 0.328455 2.00000000 :BAN00029: 29 0.268190 0.358217 1.92524589 :BAN00030: 30 0.268190 0.358217 1.86097281 :BAN00031: 31 0.305651 0.453857 0.11784387 :BAN00032: 32 0.305916 0.455092 0.09593743 :BAN00033: 33 0.392305 0.527766 0.00000000 :BAN00034: 34 0.392305 0.527766 0.00000000 :BAN00035: 35 0.588163 0.851674 0.00000000 :BAN00036: 36 0.695026 0.862300 0.00000000 :BAN00037: 37 0.771322 0.970650 0.00000000 Energy to separate low and high energystates: -0.08917 :NLDA : NUMBER OF ELECTRONS = 60.000 :FLDA : F E R M I - ENERGY = 0.82885 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 60.000 :FER : F E R M I - ENERGY = 0.42188 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.046239 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3851 6.4395 6.1774 0.0345 2.1285 4.3110 0.0000 1.3661 1.2229 1.2424 2.3459 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0624 -0.6213 6.0476 -3.5345 0.0564 -0.6158 0.0065 -0.7518 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3226 0.0522 0.3919 0.1027 6.1210 0.2523 0.0281 0.1457 :VZZ001: EFG INSIDE SPHERE 1 = 0.463866 UP TO R = 2.38000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.646549 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.4031 2.187010.0433 0.0107 0.7443 1.4427 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: 1.2991 -0.5905 0.0147 -0.6849 9.9819 -3.1211 0.0002 -2.7265 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.1040 0.0795 2.1723 0.0999 0.0615 0.2122 0.0105 0.2510 :VZZ002: EFG INSIDE SPHERE 2 = -4.176325 UP TO R = 2.11000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 60.000000 :SUM : SUM OF EIGENVALUES = -103.140193259 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 76.9857393409 = 26.1533394792 sum_i Sigma_oo(i)*n(i)/2= 81.7870934001 *n/2= 81.7917063939 :EORB -0.706464188332 ------- FeSe.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.460742049 Ry :2S 001: 2S -59.385724781 Ry :2PP001: 2P* -51.087798507 Ry :2P 001: 2P -50.170388471 Ry :3S 001: 3S -6.057578444 Ry 2.ATOM Se 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 1418.938 0.000 0.000 -1418.938 :1S 002: 1S -918.025166603 Ry :2S 002: 2S -117.290959417 Ry :2PP002: 2P* -105.138523297 Ry :2P 002: 2P -102.069146118 Ry :3S 002: 3S -14.904388149 Ry :3PP002: 3P* -10.749092378 Ry :3P 002: 3P -10.317545826 Ry ------- FeSe.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.822905 0.000000 14883.057594 14888.880499 :RTO002: 2 54.270911 0.000000 39112.288041 39166.558952 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 6.6143817 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0453058 :NTO002: TOTAL CHARGE IN SPHERE 2 = 31.6461518 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 120.00000 119.99730 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 6.6181275 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0448436 :OTO002: TOTAL CHARGE IN SPHERE 2 = 31.6460926 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 120.00000 120.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0005866 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000815 :DIS : CHARGE DISTANCE ( 0.0005866 for atom 1 spin 1) 0.0003341 :BIG check (qbig,qrms,qtot) 0.196D-03 0.296D-03 0.334D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 8.77568 DISTAN 0.0001049 :CHARG: CLM CHARGE TOTAL 3.20593 DISTAN 0.0002339 :REDuction and DMIX in Broyd: 1.0993 0.2000 :INFO : Dynamic rescale 0.389D+01 :INFO : Number of Memory Steps 8 Skipping 283 :INFO : Reduction 0.9491 Expected 0.0744 Next 0.0777 All 0.9492 :INFO : Bounds 0.363D-01 0.200D+00 0.129D+01 0.363D-01 :DIRM : MEMORY 8/8 RESCALE 3.888 RED 0.949 PRED 0.074 NEXT 0.078 :INFO : DMIXM and Projections 0.363D-01 0.777D-01 :DIRP : |BROYD|= 0.276D-04 |PRATT|= 0.852D-04 ANGLE= 18.4 DEGREES :DIRB : |BROYD|= 0.149D-03 |PRATT|= 0.510D-03 ANGLE= 28.2 DEGREES MSEC1 MIXING SCHEME WITH 0.036 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 6.6181187 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0448456 :CTO002: TOTAL CHARGE IN SPHERE 2 = 31.6460950 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 120.00000 120.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14812.661633 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 370.670 0.000 0.000 370.670 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 370.670 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 370.670000000 partial forces ------- FeSe.scf0 -------- --------- :ITE808:808. ITERATION --------- :NATO : 2 INDEPENDEND AND 4 TOTAL ATOMS IN UNITCELL SUBSTANCE: FeSe LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.12881 7.12881 10.43450 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 530.28024 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 80 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.31325E+00 :EFG001: EFG = 0.43003 *10**21 V / m**2 V20 TOT/SRF= 0.37242 -0.05143 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.21502 0.00000 0.00000 -0.21502 0.00000 0.00000 0.00000 -0.21502 0.00000 0.00000 -0.21502 0.00000 0.00000 0.00000 0.43003 0.00000 0.00000 0.43003 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 Se VCOUL-ZERO = 0.13069E+00 :EFG002: EFG = -4.13367 *10**21 V / m**2 V20 TOT/SRF= -3.57986 0.01027 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 2.06683 0.00000 0.00000 2.06683 0.00000 0.00000 0.00000 2.06683 0.00000 0.00000 2.06683 0.00000 0.00000 0.00000 -4.13367 0.00000 0.00000 -4.13367 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 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 0.5515496E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.5515496E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4438953E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4438953E-03 :DEN : DENSITY INTEGRALS = -6223.958561 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.65961 0.65245 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.42741 -0.65961 -0.76780 v5,v5c,v5x 0.17319 0.65245 -0.47926 :VZERY:v0,v0c,v0x -0.69294 0.00000 -0.69294 v5,v5c,v5x -0.69294 0.00000 -0.69294 :VZERX:v0,v0c,v0x 0.07551 0.75346 -0.67795 v5,v5c,v5x 0.07551 0.75346 -0.67795 ------- FeSe.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5675 E(BOTTOM)= -3.605 E(TOP)= -3.530 LOCAL ORBITAL :E2_0001: E( 2)= 0.2350 E(BOTTOM)= -0.010 E(TOP)= 0.480 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Se :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= 0.3000 APW+lo :E2_0002: E( 2)= -3.1250 E(BOTTOM)= -3.160 E(TOP)= -3.090 LOCAL ORBITAL :E0_0002: E( 0)= -1.0100 E(BOTTOM)= -1.550 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 551LOs: 54 RKM= 7.99 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5713836 -3.5713836 -3.5629138 -3.5629138 -3.5592975 :EIG00006: -3.5574172 -3.1219336 -3.1218740 -3.1214196 -3.1213985 :EIG00011: -3.1210135 -3.1210135 -3.1209657 -3.1209657 -3.1203051 :EIG00016: -3.1202618 -0.6606987 -0.5692996 -0.0391726 0.0780602 :EIG00021: 0.0947704 0.0947704 0.1504560 0.1592953 0.1592953 :EIG00026: 0.2837447 0.2866313 0.3284571 0.3442766 0.3442766 :EIG00031: 0.3775352 0.4275659 0.5277673 0.5277673 0.5881633 :EIG00036: 0.7358698 0.7980161 0.8920976 0.8920976 0.9149995 :EIG00041: 1.2867577 1.3448916 1.3577918 1.3700024 1.3755161 :EIG00046: 1.3789868 1.3789868 1.4300561 1.4678002 1.4678002 :EIG00051: 1.5871061 1.5871061 1.6773913 1.7094400 1.8902396 :EIG00056: 1.9661594 ******************************************************** :KPT : NUMBER OF K-POINTS: 819 ------- FeSe.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00022: 22 0.082072 0.146843 2.00000000 :BAN00023: 23 0.100429 0.157771 2.00000000 :BAN00024: 24 0.121207 0.179278 2.00000000 :BAN00025: 25 0.156450 0.239950 2.00000000 :BAN00026: 26 0.201343 0.287539 2.00000000 :BAN00027: 27 0.222357 0.300043 2.00000000 :BAN00028: 28 0.224548 0.328457 2.00000000 :BAN00029: 29 0.268192 0.358218 1.92524622 :BAN00030: 30 0.268192 0.358218 1.86097112 :BAN00031: 31 0.305652 0.453858 0.11784452 :BAN00032: 32 0.305917 0.455093 0.09593814 :BAN00033: 33 0.392307 0.527767 0.00000000 :BAN00034: 34 0.392307 0.527767 0.00000000 :BAN00035: 35 0.588163 0.851675 0.00000000 :BAN00036: 36 0.695027 0.862300 0.00000000 :BAN00037: 37 0.771322 0.970651 0.00000000 Energy to separate low and high energystates: -0.08917 :NLDA : NUMBER OF ELECTRONS = 60.000 :FLDA : F E R M I - ENERGY = 0.82885 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 60.000 :FER : F E R M I - ENERGY = 0.42188 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.046231 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3851 6.4395 6.1774 0.0345 2.1285 4.3110 0.0000 1.3661 1.2229 1.2424 2.3459 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0624 -0.6213 6.0476 -3.5345 0.0564 -0.6158 0.0065 -0.7518 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3226 0.0522 0.3919 0.1027 6.1210 0.2523 0.0281 0.1457 :VZZ001: EFG INSIDE SPHERE 1 = 0.463954 UP TO R = 2.38000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.646551 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.4031 2.187010.0433 0.0107 0.7443 1.4427 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: 1.2991 -0.5905 0.0147 -0.6849 9.9819 -3.1211 0.0002 -2.7265 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.1040 0.0795 2.1723 0.0999 0.0615 0.2123 0.0105 0.2510 :VZZ002: EFG INSIDE SPHERE 2 = -4.176319 UP TO R = 2.11000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 60.000000 :SUM : SUM OF EIGENVALUES = -103.140116872 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 76.9857393409 = 26.1533394792 sum_i Sigma_oo(i)*n(i)/2= 81.7870934001 *n/2= 81.7917063939 :EORB -0.706464188332 ------- FeSe.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.460741931 Ry :2S 001: 2S -59.385723607 Ry :2PP001: 2P* -51.087797468 Ry :2P 001: 2P -50.170387420 Ry :3S 001: 3S -6.057576469 Ry 2.ATOM Se 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 1418.912 0.000 0.000 -1418.912 :1S 002: 1S -918.025166459 Ry :2S 002: 2S -117.290959083 Ry :2PP002: 2P* -105.138523012 Ry :2P 002: 2P -102.069145826 Ry :3S 002: 3S -14.904387083 Ry :3PP002: 3P* -10.749091317 Ry :3P 002: 3P -10.317544755 Ry ------- FeSe.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.822902 0.000000 14883.057609 14888.880511 :RTO002: 2 54.270889 0.000000 39112.288060 39166.558948 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 6.6143923 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0452984 :NTO002: TOTAL CHARGE IN SPHERE 2 = 31.6461539 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 120.00000 119.99730 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 6.6181187 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0448456 :OTO002: TOTAL CHARGE IN SPHERE 2 = 31.6460950 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 120.00000 120.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0005791 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000801 :DIS : CHARGE DISTANCE ( 0.0005791 for atom 1 spin 1) 0.0003296 :BIG check (qbig,qrms,qtot) 0.193D-03 0.292D-03 0.330D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 8.77569 DISTAN 0.0001037 :CHARG: CLM CHARGE TOTAL 3.20593 DISTAN 0.0002312 :REDuction and DMIX in Broyd: 1.0993 0.2000 :INFO : Dynamic rescale 0.396D+01 :INFO : Number of Memory Steps 8 Skipping 284 :INFO : Reduction 0.9884 Expected 0.0777 Next 0.0732 All 0.9884 :INFO : Bounds 0.367D-01 0.200D+00 0.137D+01 0.367D-01 :DIRM : MEMORY 8/8 RESCALE 3.957 RED 0.988 PRED 0.078 NEXT 0.073 :INFO : DMIXM and Projections 0.367D-01 0.732D-01 :DIRP : |BROYD|= 0.242D-03 |PRATT|= 0.868D-04 ANGLE= 20.0 DEGREES :DIRB : |BROYD|= 0.133D-02 |PRATT|= 0.511D-03 ANGLE= 29.1 DEGREES MSEC1 MIXING SCHEME WITH 0.037 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 6.6180497 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0448587 :CTO002: TOTAL CHARGE IN SPHERE 2 = 31.6461164 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 120.00000 120.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14812.661632 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 370.653 0.000 0.000 370.653 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 0.000 370.653 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 370.653000000 partial forces ------- FeSe.scf0 -------- --------- :ITE809:809. ITERATION --------- :NATO : 2 INDEPENDEND AND 4 TOTAL ATOMS IN UNITCELL SUBSTANCE: FeSe LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.12881 7.12881 10.43450 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 530.28024 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 80 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.31325E+00 :EFG001: EFG = 0.42869 *10**21 V / m**2 V20 TOT/SRF= 0.37125 -0.05142 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.21434 0.00000 0.00000 -0.21434 0.00000 0.00000 0.00000 -0.21434 0.00000 0.00000 -0.21434 0.00000 0.00000 0.00000 0.42869 0.00000 0.00000 0.42869 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 Se VCOUL-ZERO = 0.13069E+00 :EFG002: EFG = -4.13364 *10**21 V / m**2 V20 TOT/SRF= -3.57984 0.01027 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 2.06682 0.00000 0.00000 2.06682 0.00000 0.00000 0.00000 2.06682 0.00000 0.00000 2.06682 0.00000 0.00000 0.00000 -4.13364 0.00000 0.00000 -4.13364 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 1789.078 0.000 0.000 1789.078 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.5515100E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.5515100E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4438500E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4438500E-03 :DEN : DENSITY INTEGRALS = -6223.959507 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.65959 0.65244 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.42740 -0.65959 -0.76781 v5,v5c,v5x 0.17318 0.65244 -0.47926 :VZERY:v0,v0c,v0x -0.69294 0.00000 -0.69294 v5,v5c,v5x -0.69294 0.00000 -0.69294 :VZERX:v0,v0c,v0x 0.07551 0.75345 -0.67795 v5,v5c,v5x 0.07551 0.75345 -0.67795 ------- FeSe.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5675 E(BOTTOM)= -3.605 E(TOP)= -3.530 LOCAL ORBITAL :E2_0001: E( 2)= 0.2350 E(BOTTOM)= -0.010 E(TOP)= 0.480 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Se :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= 0.3000 APW+lo :E2_0002: E( 2)= -3.1250 E(BOTTOM)= -3.160 E(TOP)= -3.090 LOCAL ORBITAL :E0_0002: E( 0)= -1.0100 E(BOTTOM)= -1.550 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 551LOs: 54 RKM= 7.99 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5713715 -3.5713715 -3.5629017 -3.5629017 -3.5592806 :EIG00006: -3.5574003 -3.1219241 -3.1218646 -3.1214102 -3.1213891 :EIG00011: -3.1210039 -3.1210039 -3.1209561 -3.1209561 -3.1202955 :EIG00016: -3.1202522 -0.6606923 -0.5692927 -0.0391674 0.0780678 :EIG00021: 0.0947801 0.0947801 0.1504681 0.1593026 0.1593026 :EIG00026: 0.2837590 0.2866435 0.3284676 0.3442873 0.3442873 :EIG00031: 0.3775480 0.4275681 0.5277749 0.5277749 0.5881672 :EIG00036: 0.7358753 0.7980223 0.8921017 0.8921017 0.9150033 :EIG00041: 1.2867602 1.3448936 1.3577952 1.3700047 1.3755153 :EIG00046: 1.3789918 1.3789918 1.4300594 1.4678014 1.4678014 :EIG00051: 1.5871077 1.5871077 1.6773911 1.7094431 1.8902419 :EIG00056: 1.9661638 ******************************************************** :KPT : NUMBER OF K-POINTS: 819 ------- FeSe.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00022: 22 0.082081 0.146850 2.00000000 :BAN00023: 23 0.100436 0.157783 2.00000000 :BAN00024: 24 0.121217 0.179287 2.00000000 :BAN00025: 25 0.156462 0.239963 2.00000000 :BAN00026: 26 0.201356 0.287554 2.00000000 :BAN00027: 27 0.222367 0.300053 2.00000000 :BAN00028: 28 0.224558 0.328468 2.00000000 :BAN00029: 29 0.268206 0.358229 1.92524528 :BAN00030: 30 0.268206 0.358229 1.86095439 :BAN00031: 31 0.305665 0.453866 0.11784769 :BAN00032: 32 0.305930 0.455101 0.09594259 :BAN00033: 33 0.392320 0.527775 0.00000000 :BAN00034: 34 0.392320 0.527775 0.00000000 :BAN00035: 35 0.588167 0.851681 0.00000000 :BAN00036: 36 0.695030 0.862303 0.00000000 :BAN00037: 37 0.771326 0.970657 0.00000000 Energy to separate low and high energystates: -0.08917 :NLDA : NUMBER OF ELECTRONS = 60.000 :FLDA : F E R M I - ENERGY = 0.82886 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 60.000 :FER : F E R M I - ENERGY = 0.42189 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.046179 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3851 6.4395 6.1773 0.0345 2.1285 4.3110 0.0000 1.3661 1.2230 1.2424 2.3459 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0624 -0.6213 6.0476 -3.5344 0.0564 -0.6158 0.0065 -0.7518 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3226 0.0522 0.3919 0.1027 6.1209 0.2523 0.0281 0.1457 :VZZ001: EFG INSIDE SPHERE 1 = 0.465437 UP TO R = 2.38000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.646565 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.4031 2.187110.0433 0.0107 0.7444 1.4427 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: 1.2991 -0.5904 0.0147 -0.6849 9.9819 -3.1211 0.0002 -2.7265 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.1040 0.0795 2.1723 0.0999 0.0615 0.2123 0.0105 0.2511 :VZZ002: EFG INSIDE SPHERE 2 = -4.176627 UP TO R = 2.11000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 60.000000 :SUM : SUM OF EIGENVALUES = -103.139512145 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 76.9857393409 = 26.1533394792 sum_i Sigma_oo(i)*n(i)/2= 81.7870934001 *n/2= 81.7917063939 :EORB -0.706464188332 ------- FeSe.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.460745619 Ry :2S 001: 2S -59.385718563 Ry :2PP001: 2P* -51.087793584 Ry :2P 001: 2P -50.170383431 Ry :3S 001: 3S -6.057562608 Ry 2.ATOM Se 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 1418.616 0.000 0.000 -1418.616 :1S 002: 1S -918.025162837 Ry :2S 002: 2S -117.290954307 Ry :2PP002: 2P* -105.138518553 Ry :2P 002: 2P -102.069141324 Ry :3S 002: 3S -14.904377293 Ry :3PP002: 3P* -10.749081572 Ry :3P 002: 3P -10.317534937 Ry ------- FeSe.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.822866 0.000000 14883.057803 14888.880670 :RTO002: 2 54.270670 0.000000 39112.288180 39166.558850 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 6.6144686 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0452464 :NTO002: TOTAL CHARGE IN SPHERE 2 = 31.6461677 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 120.00000 119.99730 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 6.6180497 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0448587 :OTO002: TOTAL CHARGE IN SPHERE 2 = 31.6461164 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 120.00000 120.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0005332 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000676 :DIS : CHARGE DISTANCE ( 0.0005332 for atom 1 spin 1) 0.0003004 :BIG check (qbig,qrms,qtot) 0.178D-03 0.269D-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 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 8.77576 DISTAN 0.0000935 :CHARG: CLM CHARGE TOTAL 3.20593 DISTAN 0.0002085 :REDuction and DMIX in Broyd: 1.0994 0.2000 :INFO : Dynamic rescale 0.403D+01 :INFO : Number of Memory Steps 8 Skipping 285 :INFO : Reduction 0.9015 Expected 0.0732 Next 0.0802 All 0.9016 :INFO : Bounds 0.407D-01 0.200D+00 0.125D+01 0.407D-01 :DIRM : MEMORY 8/8 RESCALE 4.030 RED 0.901 PRED 0.073 NEXT 0.080 :INFO : DMIXM and Projections 0.407D-01 0.802D-01 :DIRP : |BROYD|= 0.493D-04 |PRATT|= 0.883D-04 ANGLE= 14.8 DEGREES :DIRB : |BROYD|= 0.260D-03 |PRATT|= 0.511D-03 ANGLE= 26.4 DEGREES MSEC1 MIXING SCHEME WITH 0.041 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 6.6180369 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0448616 :CTO002: TOTAL CHARGE IN SPHERE 2 = 31.6461199 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 120.00000 120.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14812.661621 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 370.462 0.000 0.000 370.462 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 370.462 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 370.462000000 partial forces ------- FeSe.scf0 -------- --------- :ITE810:810. ITERATION --------- :NATO : 2 INDEPENDEND AND 4 TOTAL ATOMS IN UNITCELL SUBSTANCE: FeSe LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.12881 7.12881 10.43450 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 530.28024 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 80 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.31326E+00 :EFG001: EFG = 0.42836 *10**21 V / m**2 V20 TOT/SRF= 0.37097 -0.05143 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.21418 0.00000 0.00000 -0.21418 0.00000 0.00000 0.00000 -0.21418 0.00000 0.00000 -0.21418 0.00000 0.00000 0.00000 0.42836 0.00000 0.00000 0.42836 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 Se VCOUL-ZERO = 0.13069E+00 :EFG002: EFG = -4.13385 *10**21 V / m**2 V20 TOT/SRF= -3.58002 0.01026 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 2.06692 0.00000 0.00000 2.06692 0.00000 0.00000 0.00000 2.06692 0.00000 0.00000 2.06692 0.00000 0.00000 0.00000 -4.13385 0.00000 0.00000 -4.13385 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 1789.012 0.000 0.000 1789.012 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.5514981E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.5514981E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4438434E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4438434E-03 :DEN : DENSITY INTEGRALS = -6223.959757 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.65959 0.65244 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.42740 -0.65959 -0.76781 v5,v5c,v5x 0.17318 0.65244 -0.47926 :VZERY:v0,v0c,v0x -0.69294 0.00000 -0.69294 v5,v5c,v5x -0.69294 0.00000 -0.69294 :VZERX:v0,v0c,v0x 0.07551 0.75345 -0.67795 v5,v5c,v5x 0.07551 0.75345 -0.67795 ------- FeSe.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5675 E(BOTTOM)= -3.605 E(TOP)= -3.530 LOCAL ORBITAL :E2_0001: E( 2)= 0.2350 E(BOTTOM)= -0.010 E(TOP)= 0.480 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Se :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= 0.3000 APW+lo :E2_0002: E( 2)= -3.1250 E(BOTTOM)= -3.160 E(TOP)= -3.090 LOCAL ORBITAL :E0_0002: E( 0)= -1.0100 E(BOTTOM)= -1.550 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 551LOs: 54 RKM= 7.99 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5713688 -3.5713688 -3.5628989 -3.5628989 -3.5592766 :EIG00006: -3.5573962 -3.1219223 -3.1218627 -3.1214083 -3.1213873 :EIG00011: -3.1210020 -3.1210020 -3.1209542 -3.1209542 -3.1202935 :EIG00016: -3.1202502 -0.6606912 -0.5692915 -0.0391665 0.0780691 :EIG00021: 0.0947821 0.0947821 0.1504704 0.1593040 0.1593040 :EIG00026: 0.2837623 0.2866463 0.3284698 0.3442896 0.3442896 :EIG00031: 0.3775507 0.4275687 0.5277767 0.5277767 0.5881678 :EIG00036: 0.7358765 0.7980236 0.8921023 0.8921023 0.9150042 :EIG00041: 1.2867610 1.3448941 1.3577959 1.3700052 1.3755153 :EIG00046: 1.3789925 1.3789925 1.4300599 1.4678017 1.4678017 :EIG00051: 1.5871082 1.5871082 1.6773912 1.7094438 1.8902423 :EIG00056: 1.9661648 ******************************************************** :KPT : NUMBER OF K-POINTS: 819 ------- FeSe.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00022: 22 0.082083 0.146851 2.00000000 :BAN00023: 23 0.100437 0.157785 2.00000000 :BAN00024: 24 0.121219 0.179288 2.00000000 :BAN00025: 25 0.156464 0.239965 2.00000000 :BAN00026: 26 0.201358 0.287557 2.00000000 :BAN00027: 27 0.222369 0.300055 2.00000000 :BAN00028: 28 0.224560 0.328470 2.00000000 :BAN00029: 29 0.268209 0.358231 1.92524737 :BAN00030: 30 0.268209 0.358231 1.86095531 :BAN00031: 31 0.305668 0.453868 0.11785139 :BAN00032: 32 0.305933 0.455103 0.09594593 :BAN00033: 33 0.392323 0.527777 0.00000000 :BAN00034: 34 0.392323 0.527777 0.00000000 :BAN00035: 35 0.588168 0.851682 0.00000000 :BAN00036: 36 0.695031 0.862304 0.00000000 :BAN00037: 37 0.771326 0.970658 0.00000000 Energy to separate low and high energystates: -0.08917 :NLDA : NUMBER OF ELECTRONS = 60.000 :FLDA : F E R M I - ENERGY = 0.82887 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 60.000 :FER : F E R M I - ENERGY = 0.42189 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.046168 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3851 6.4395 6.1773 0.0345 2.1285 4.3110 0.0000 1.3660 1.2230 1.2424 2.3459 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0624 -0.6213 6.0476 -3.5344 0.0564 -0.6158 0.0065 -0.7518 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3226 0.0522 0.3919 0.1027 6.1209 0.2523 0.0281 0.1457 :VZZ001: EFG INSIDE SPHERE 1 = 0.465817 UP TO R = 2.38000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.646569 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.4031 2.187110.0433 0.0107 0.7444 1.4427 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: 1.2991 -0.5904 0.0147 -0.6849 9.9819 -3.1211 0.0002 -2.7265 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.1040 0.0795 2.1723 0.0999 0.0615 0.2123 0.0105 0.2511 :VZZ002: EFG INSIDE SPHERE 2 = -4.176673 UP TO R = 2.11000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 60.000000 :SUM : SUM OF EIGENVALUES = -103.139385578 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 76.9857393409 = 26.1533394792 sum_i Sigma_oo(i)*n(i)/2= 81.7870934001 *n/2= 81.7917063939 :EORB -0.706464188332 ------- FeSe.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.460743836 Ry :2S 001: 2S -59.385715726 Ry :2PP001: 2P* -51.087790875 Ry :2P 001: 2P -50.170380711 Ry :3S 001: 3S -6.057559383 Ry 2.ATOM Se 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 1418.576 0.000 0.000 -1418.576 :1S 002: 1S -918.025161266 Ry :2S 002: 2S -117.290952786 Ry :2PP002: 2P* -105.138517045 Ry :2P 002: 2P -102.069139814 Ry :3S 002: 3S -14.904375315 Ry :3PP002: 3P* -10.749079603 Ry :3P 002: 3P -10.317532962 Ry ------- FeSe.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.822864 0.000000 14883.057806 14888.880670 :RTO002: 2 54.270637 0.000000 39112.288190 39166.558828 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 6.6144848 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0452350 :NTO002: TOTAL CHARGE IN SPHERE 2 = 31.6461710 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 120.00000 119.99730 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 6.6180369 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0448616 :OTO002: TOTAL CHARGE IN SPHERE 2 = 31.6461199 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 120.00000 120.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0005209 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000659 :DIS : CHARGE DISTANCE ( 0.0005209 for atom 1 spin 1) 0.0002934 :BIG check (qbig,qrms,qtot) 0.174D-03 0.263D-03 0.293D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 8.77577 DISTAN 0.0000914 :CHARG: CLM CHARGE TOTAL 3.20593 DISTAN 0.0002037 :REDuction and DMIX in Broyd: 1.0994 0.2000 :INFO : Dynamic rescale 0.411D+01 :INFO : Number of Memory Steps 8 Skipping 286 :INFO : Reduction 0.9772 Expected 0.0802 Next 0.0517 All 0.9769 :INFO : Bounds 0.417D-01 0.200D+00 0.193D+01 0.417D-01 :DIRM : MEMORY 8/8 RESCALE 4.108 RED 0.977 PRED 0.080 NEXT 0.052 :INFO : DMIXM and Projections 0.417D-01 0.517D-01 :DIRP : |BROYD|= 0.799D-03 |PRATT|= 0.901D-04 ANGLE= 10.7 DEGREES :DIRB : |BROYD|= 0.404D-02 |PRATT|= 0.511D-03 ANGLE= 23.7 DEGREES MSEC1 MIXING SCHEME WITH 0.042 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 6.6178769 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0448983 :CTO002: TOTAL CHARGE IN SPHERE 2 = 31.6461632 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 120.00000 120.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14812.661618 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 370.436 0.000 0.000 370.436 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 370.436 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 370.436000000 partial forces ------- FeSe.scf0 -------- --------- :ITE811:811. ITERATION --------- :NATO : 2 INDEPENDEND AND 4 TOTAL ATOMS IN UNITCELL SUBSTANCE: FeSe LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.12881 7.12881 10.43450 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 530.28024 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 80 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.31325E+00 :EFG001: EFG = 0.42033 *10**21 V / m**2 V20 TOT/SRF= 0.36402 -0.05148 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.21017 0.00000 0.00000 -0.21017 0.00000 0.00000 0.00000 -0.21017 0.00000 0.00000 -0.21017 0.00000 0.00000 0.00000 0.42033 0.00000 0.00000 0.42033 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 Se VCOUL-ZERO = 0.13070E+00 :EFG002: EFG = -4.13981 *10**21 V / m**2 V20 TOT/SRF= -3.58518 0.01026 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 2.06990 0.00000 0.00000 2.06990 0.00000 0.00000 0.00000 2.06990 0.00000 0.00000 2.06990 0.00000 0.00000 0.00000 -4.13981 0.00000 0.00000 -4.13981 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 1788.624 0.000 0.000 1788.624 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.5512720E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.5512720E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4437592E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4437592E-03 :DEN : DENSITY INTEGRALS = -6223.964031 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.65957 0.65244 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.42740 -0.65957 -0.76783 v5,v5c,v5x 0.17319 0.65244 -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 0.07551 0.75344 -0.67793 v5,v5c,v5x 0.07551 0.75344 -0.67793 ------- FeSe.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5675 E(BOTTOM)= -3.605 E(TOP)= -3.530 LOCAL ORBITAL :E2_0001: E( 2)= 0.2350 E(BOTTOM)= -0.010 E(TOP)= 0.480 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Se :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= 0.3000 APW+lo :E2_0002: E( 2)= -3.1250 E(BOTTOM)= -3.160 E(TOP)= -3.090 LOCAL ORBITAL :E0_0002: E( 0)= -1.0100 E(BOTTOM)= -1.550 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 551LOs: 54 RKM= 7.99 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5713390 -3.5713390 -3.5628688 -3.5628688 -3.5592124 :EIG00006: -3.5573320 -3.1218921 -3.1218325 -3.1213783 -3.1213572 :EIG00011: -3.1209701 -3.1209701 -3.1209223 -3.1209223 -3.1202609 :EIG00016: -3.1202176 -0.6606787 -0.5692768 -0.0391550 0.0780796 :EIG00021: 0.0948071 0.0948071 0.1504898 0.1593213 0.1593213 :EIG00026: 0.2838116 0.2866906 0.3284893 0.3443217 0.3443217 :EIG00031: 0.3775772 0.4275800 0.5278026 0.5278026 0.5881742 :EIG00036: 0.7358869 0.7980445 0.8921074 0.8921074 0.9150190 :EIG00041: 1.2867761 1.3449059 1.3578063 1.3700142 1.3755155 :EIG00046: 1.3789961 1.3789961 1.4300656 1.4678100 1.4678100 :EIG00051: 1.5871187 1.5871187 1.6773925 1.7094518 1.8902467 :EIG00056: 1.9661767 ******************************************************** :KPT : NUMBER OF K-POINTS: 819 ------- FeSe.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00022: 22 0.082107 0.146865 2.00000000 :BAN00023: 23 0.100450 0.157805 2.00000000 :BAN00024: 24 0.121240 0.179308 2.00000000 :BAN00025: 25 0.156484 0.239991 2.00000000 :BAN00026: 26 0.201393 0.287607 2.00000000 :BAN00027: 27 0.222388 0.300094 2.00000000 :BAN00028: 28 0.224586 0.328489 2.00000000 :BAN00029: 29 0.268247 0.358261 1.92523916 :BAN00030: 30 0.268249 0.358261 1.86092860 :BAN00031: 31 0.305708 0.453892 0.11786303 :BAN00032: 32 0.305973 0.455127 0.09596921 :BAN00033: 33 0.392361 0.527803 0.00000000 :BAN00034: 34 0.392361 0.527803 0.00000000 :BAN00035: 35 0.588174 0.851694 0.00000000 :BAN00036: 36 0.695043 0.862313 0.00000000 :BAN00037: 37 0.771338 0.970672 0.00000000 Energy to separate low and high energystates: -0.08916 :NLDA : NUMBER OF ELECTRONS = 60.000 :FLDA : F E R M I - ENERGY = 0.82889 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 60.000 :FER : F E R M I - ENERGY = 0.42192 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.046039 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3851 6.4395 6.1772 0.0345 2.1285 4.3110 0.0000 1.3659 1.2230 1.2424 2.3457 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0624 -0.6213 6.0476 -3.5344 0.0564 -0.6157 0.0065 -0.7518 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3226 0.0522 0.3919 0.1027 6.1208 0.2523 0.0281 0.1457 :VZZ001: EFG INSIDE SPHERE 1 = 0.475606 UP TO R = 2.38000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.646597 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.4031 2.187110.0433 0.0107 0.7444 1.4427 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: 1.2991 -0.5904 0.0147 -0.6849 9.9819 -3.1211 0.0002 -2.7266 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.1040 0.0795 2.1724 0.1000 0.0615 0.2123 0.0105 0.2511 :VZZ002: EFG INSIDE SPHERE 2 = -4.176665 UP TO R = 2.11000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 60.000000 :SUM : SUM OF EIGENVALUES = -103.137648101 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 76.9857393409 = 26.1533394792 sum_i Sigma_oo(i)*n(i)/2= 81.7870934001 *n/2= 81.7917063939 :EORB -0.706464188332 ------- FeSe.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.460690561 Ry :2S 001: 2S -59.385659142 Ry :2PP001: 2P* -51.087734406 Ry :2P 001: 2P -50.170324232 Ry :3S 001: 3S -6.057516234 Ry 2.ATOM Se 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 1418.340 0.000 0.000 -1418.340 :1S 002: 1S -918.025118765 Ry :2S 002: 2S -117.290916380 Ry :2PP002: 2P* -105.138479833 Ry :2P 002: 2P -102.069102714 Ry :3S 002: 3S -14.904343004 Ry :3PP002: 3P* -10.749047380 Ry :3P 002: 3P -10.317500832 Ry ------- FeSe.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.822905 0.000000 14883.057343 14888.880247 :RTO002: 2 54.270295 0.000000 39112.288110 39166.558404 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 6.6146858 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0451056 :NTO002: TOTAL CHARGE IN SPHERE 2 = 31.6461999 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 120.00000 119.99730 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 6.6178769 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0448983 :OTO002: TOTAL CHARGE IN SPHERE 2 = 31.6461632 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 120.00000 120.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0003348 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000465 :DIS : CHARGE DISTANCE ( 0.0003348 for atom 1 spin 1) 0.0001907 :BIG check (qbig,qrms,qtot) 0.112D-03 0.169D-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 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 8.77597 DISTAN 0.0000569 :CHARG: CLM CHARGE TOTAL 3.20594 DISTAN 0.0001277 :REDuction and DMIX in Broyd: 1.0996 0.2000 :INFO : Dynamic rescale 0.474D+01 :INFO : Number of Memory Steps 8 Skipping 287 :INFO : Reduction 0.6250 Expected 0.0517 Next 0.1128 All 0.6270 :INFO : Bounds 0.665D-01 0.200D+00 0.886D+00 0.665D-01 :DIRM : MEMORY 8/8 RESCALE 4.744 RED 0.625 PRED 0.052 NEXT 0.113 :INFO : DMIXM and Projections 0.665D-01 0.113D+00 :DIRP : |BROYD|= 0.154D-02 |PRATT|= 0.103D-03 ANGLE= 15.6 DEGREES :DIRB : |BROYD|= 0.674D-02 |PRATT|= 0.514D-03 ANGLE= 24.1 DEGREES MSEC1 MIXING SCHEME WITH 0.066 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 6.6175943 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0449608 :CTO002: TOTAL CHARGE IN SPHERE 2 = 31.6462421 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 120.00000 120.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14812.661588 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 370.284 0.000 0.000 370.284 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 370.284 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 370.284000000 partial forces ------- FeSe.scf0 -------- --------- :ITE812:812. ITERATION --------- :NATO : 2 INDEPENDEND AND 4 TOTAL ATOMS IN UNITCELL SUBSTANCE: FeSe LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.12881 7.12881 10.43450 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 530.28024 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 80 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.31325E+00 :EFG001: EFG = 0.40878 *10**21 V / m**2 V20 TOT/SRF= 0.35401 -0.05158 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.20439 0.00000 0.00000 -0.20439 0.00000 0.00000 0.00000 -0.20439 0.00000 0.00000 -0.20439 0.00000 0.00000 0.00000 0.40878 0.00000 0.00000 0.40878 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 Se VCOUL-ZERO = 0.13071E+00 :EFG002: EFG = -4.14953 *10**21 V / m**2 V20 TOT/SRF= -3.59360 0.01024 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 2.07477 0.00000 0.00000 2.07477 0.00000 0.00000 0.00000 2.07477 0.00000 0.00000 2.07477 0.00000 0.00000 0.00000 -4.14953 0.00000 0.00000 -4.14953 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 1788.173 0.000 0.000 1788.173 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.5508879E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.5508879E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4436263E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4436263E-03 :DEN : DENSITY INTEGRALS = -6223.970604 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.65956 0.65245 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.42742 -0.65956 -0.76786 v5,v5c,v5x 0.17320 0.65245 -0.47925 :VZERY:v0,v0c,v0x -0.69293 0.00000 -0.69293 v5,v5c,v5x -0.69293 0.00000 -0.69293 :VZERX:v0,v0c,v0x 0.07551 0.75342 -0.67791 v5,v5c,v5x 0.07551 0.75342 -0.67791 ------- FeSe.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5675 E(BOTTOM)= -3.605 E(TOP)= -3.530 LOCAL ORBITAL :E2_0001: E( 2)= 0.2350 E(BOTTOM)= -0.010 E(TOP)= 0.480 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Se :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= 0.3000 APW+lo :E2_0002: E( 2)= -3.1250 E(BOTTOM)= -3.160 E(TOP)= -3.090 LOCAL ORBITAL :E0_0002: E( 0)= -1.0100 E(BOTTOM)= -1.550 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 551LOs: 54 RKM= 7.99 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5712886 -3.5712886 -3.5628179 -3.5628179 -3.5591120 :EIG00006: -3.5572315 -3.1218439 -3.1217843 -3.1213304 -3.1213093 :EIG00011: -3.1209191 -3.1209191 -3.1208713 -3.1208713 -3.1202087 :EIG00016: -3.1201654 -0.6606571 -0.5692514 -0.0391358 0.0780977 :EIG00021: 0.0948473 0.0948473 0.1505229 0.1593498 0.1593498 :EIG00026: 0.2838897 0.2867616 0.3285227 0.3443728 0.3443728 :EIG00031: 0.3776228 0.4276007 0.5278456 0.5278456 0.5881845 :EIG00036: 0.7359042 0.7980778 0.8921165 0.8921165 0.9150425 :EIG00041: 1.2868021 1.3449262 1.3578239 1.3700301 1.3755160 :EIG00046: 1.3790009 1.3790009 1.4300750 1.4678245 1.4678245 :EIG00051: 1.5871376 1.5871376 1.6773949 1.7094642 1.8902543 :EIG00056: 1.9661975 ******************************************************** :KPT : NUMBER OF K-POINTS: 819 ------- FeSe.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00022: 22 0.082145 0.146889 2.00000000 :BAN00023: 23 0.100473 0.157839 2.00000000 :BAN00024: 24 0.121275 0.179340 2.00000000 :BAN00025: 25 0.156518 0.240034 2.00000000 :BAN00026: 26 0.201449 0.287686 2.00000000 :BAN00027: 27 0.222419 0.300158 2.00000000 :BAN00028: 28 0.224625 0.328523 2.00000000 :BAN00029: 29 0.268302 0.358309 1.92522857 :BAN00030: 30 0.268314 0.358309 1.86088658 :BAN00031: 31 0.305771 0.453933 0.11788045 :BAN00032: 32 0.306036 0.455168 0.09600440 :BAN00033: 33 0.392423 0.527846 0.00000000 :BAN00034: 34 0.392423 0.527846 0.00000000 :BAN00035: 35 0.588184 0.851713 0.00000000 :BAN00036: 36 0.695064 0.862328 0.00000000 :BAN00037: 37 0.771358 0.970695 0.00000000 Energy to separate low and high energystates: -0.08914 :NLDA : NUMBER OF ELECTRONS = 60.000 :FLDA : F E R M I - ENERGY = 0.82894 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 60.000 :FER : F E R M I - ENERGY = 0.42196 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.045840 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3851 6.4395 6.1769 0.0345 2.1285 4.3110 0.0000 1.3658 1.2232 1.2425 2.3455 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0624 -0.6213 6.0476 -3.5343 0.0564 -0.6157 0.0065 -0.7518 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3226 0.0522 0.3920 0.1028 6.1205 0.2524 0.0281 0.1458 :VZZ001: EFG INSIDE SPHERE 1 = 0.489820 UP TO R = 2.38000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.646634 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.4031 2.187110.0433 0.0107 0.7444 1.4428 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: 1.2991 -0.5904 0.0147 -0.6849 9.9819 -3.1210 0.0002 -2.7266 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.1040 0.0795 2.1724 0.1000 0.0615 0.2123 0.0105 0.2511 :VZZ002: EFG INSIDE SPHERE 2 = -4.176482 UP TO R = 2.11000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 60.000000 :SUM : SUM OF EIGENVALUES = -103.134832238 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 76.9857393409 = 26.1533394792 sum_i Sigma_oo(i)*n(i)/2= 81.7870934001 *n/2= 81.7917063939 :EORB -0.706464188332 ------- FeSe.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.460614133 Ry :2S 001: 2S -59.385571409 Ry :2PP001: 2P* -51.087647628 Ry :2P 001: 2P -50.170237369 Ry :3S 001: 3S -6.057446066 Ry 2.ATOM Se 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 1418.061 0.000 0.000 -1418.061 :1S 002: 1S -918.025063970 Ry :2S 002: 2S -117.290868013 Ry :2PP002: 2P* -105.138430882 Ry :2P 002: 2P -102.069053844 Ry :3S 002: 3S -14.904291466 Ry :3PP002: 3P* -10.748995991 Ry :3P 002: 3P -10.317449421 Ry ------- FeSe.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.822997 0.000000 14883.056680 14888.879677 :RTO002: 2 54.269707 0.000000 39112.288279 39166.557986 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 6.6150095 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0449068 :NTO002: TOTAL CHARGE IN SPHERE 2 = 31.6462368 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 120.00000 119.99730 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 6.6175943 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0449608 :OTO002: TOTAL CHARGE IN SPHERE 2 = 31.6462421 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 120.00000 120.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0000664 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000322 :DIS : CHARGE DISTANCE ( 0.0000664 for atom 1 spin 1) 0.0000493 :BIG check (qbig,qrms,qtot) 0.221D-04 0.369D-04 0.493D-04 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 8.77634 DISTAN 0.0000157 :CHARG: CLM CHARGE TOTAL 3.20595 DISTAN 0.0000111 :REDuction and DMIX in Broyd: 1.0999 0.2000 :INFO : Dynamic rescale 0.429D+01 :INFO : Number of Memory Steps 8 Skipping 288 :INFO : Reduction 0.2043 Expected 0.1128 Next 0.9032 All 0.0991 :INFO : Bounds 0.133D+00 0.200D+00 0.111D+00 0.111D+00 :DIRM : MEMORY 8/8 RESCALE 4.290 RED 0.204 PRED 0.113 NEXT 0.903 :INFO : DMIXM and Projections 0.111D+00 0.903D+00 :DIRP : |BROYD|= 0.575D-04 |PRATT|= 0.429D-04 ANGLE= 30.0 DEGREES :DIRB : |BROYD|= 0.153D-03 |PRATT|= 0.845D-04 ANGLE= 33.5 DEGREES MSEC1 MIXING SCHEME WITH 0.111 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 6.6176105 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0449526 :CTO002: TOTAL CHARGE IN SPHERE 2 = 31.6462422 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 120.00000 120.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14812.661544 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 370.112 0.000 0.000 370.112 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 0.000 370.112 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 370.112000000 partial forces ------- FeSe.scf0 -------- --------- :ITE813:813. ITERATION --------- :NATO : 2 INDEPENDEND AND 4 TOTAL ATOMS IN UNITCELL SUBSTANCE: FeSe LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.12881 7.12881 10.43450 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 530.28024 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 80 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.31325E+00 :EFG001: EFG = 0.40883 *10**21 V / m**2 V20 TOT/SRF= 0.35406 -0.05158 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.20442 0.00000 0.00000 -0.20442 0.00000 0.00000 0.00000 -0.20442 0.00000 0.00000 -0.20442 0.00000 0.00000 0.00000 0.40883 0.00000 0.00000 0.40883 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 Se VCOUL-ZERO = 0.13071E+00 :EFG002: EFG = -4.14931 *10**21 V / m**2 V20 TOT/SRF= -3.59341 0.01024 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 2.07465 0.00000 0.00000 2.07465 0.00000 0.00000 0.00000 2.07465 0.00000 0.00000 2.07465 0.00000 0.00000 0.00000 -4.14931 0.00000 0.00000 -4.14931 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 1788.202 0.000 0.000 1788.202 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.5508498E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.5508498E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4436163E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4436163E-03 :DEN : DENSITY INTEGRALS = -6223.970370 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.65956 0.65245 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.42743 -0.65956 -0.76786 v5,v5c,v5x 0.17320 0.65245 -0.47925 :VZERY:v0,v0c,v0x -0.69293 0.00000 -0.69293 v5,v5c,v5x -0.69293 0.00000 -0.69293 :VZERX:v0,v0c,v0x 0.07551 0.75342 -0.67791 v5,v5c,v5x 0.07551 0.75342 -0.67791 ------- FeSe.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5675 E(BOTTOM)= -3.605 E(TOP)= -3.530 LOCAL ORBITAL :E2_0001: E( 2)= 0.2350 E(BOTTOM)= -0.010 E(TOP)= 0.480 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Se :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= 0.3000 APW+lo :E2_0002: E( 2)= -3.1250 E(BOTTOM)= -3.160 E(TOP)= -3.090 LOCAL ORBITAL :E0_0002: E( 0)= -1.0100 E(BOTTOM)= -1.550 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 551LOs: 54 RKM= 7.99 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5712909 -3.5712909 -3.5628202 -3.5628202 -3.5591152 :EIG00006: -3.5572346 -3.1218469 -3.1217873 -3.1213333 -3.1213123 :EIG00011: -3.1209222 -3.1209222 -3.1208744 -3.1208744 -3.1202118 :EIG00016: -3.1201685 -0.6606577 -0.5692517 -0.0391370 0.0780953 :EIG00021: 0.0948452 0.0948452 0.1505196 0.1593486 0.1593486 :EIG00026: 0.2838869 0.2867596 0.3285198 0.3443703 0.3443703 :EIG00031: 0.3776203 0.4276010 0.5278450 0.5278450 0.5881835 :EIG00036: 0.7359027 0.7980771 0.8921153 0.8921153 0.9150421 :EIG00041: 1.2868025 1.3449273 1.3578242 1.3700306 1.3755161 :EIG00046: 1.3789986 1.3789986 1.4300744 1.4678254 1.4678254 :EIG00051: 1.5871384 1.5871384 1.6773945 1.7094631 1.8902533 :EIG00056: 1.9661972 ******************************************************** :KPT : NUMBER OF K-POINTS: 819 ------- FeSe.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00022: 22 0.082143 0.146888 2.00000000 :BAN00023: 23 0.100471 0.157836 2.00000000 :BAN00024: 24 0.121273 0.179338 2.00000000 :BAN00025: 25 0.156515 0.240031 2.00000000 :BAN00026: 26 0.201446 0.287683 2.00000000 :BAN00027: 27 0.222416 0.300156 2.00000000 :BAN00028: 28 0.224622 0.328520 2.00000000 :BAN00029: 29 0.268298 0.358306 1.92522832 :BAN00030: 30 0.268311 0.358306 1.86089023 :BAN00031: 31 0.305768 0.453932 0.11787853 :BAN00032: 32 0.306033 0.455167 0.09600292 :BAN00033: 33 0.392421 0.527845 0.00000000 :BAN00034: 34 0.392421 0.527845 0.00000000 :BAN00035: 35 0.588184 0.851712 0.00000000 :BAN00036: 36 0.695064 0.862328 0.00000000 :BAN00037: 37 0.771359 0.970693 0.00000000 Energy to separate low and high energystates: -0.08914 :NLDA : NUMBER OF ELECTRONS = 60.000 :FLDA : F E R M I - ENERGY = 0.82894 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 60.000 :FER : F E R M I - ENERGY = 0.42234 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.044886 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3851 6.4397 6.1758 0.0345 2.1286 4.3111 0.0000 1.3603 1.2253 1.2394 2.3507 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0624 -0.6213 6.0476 -3.5343 0.0564 -0.6157 0.0065 -0.7518 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3227 0.0523 0.3921 0.1030 6.1194 0.2526 0.0281 0.1456 :VZZ001: EFG INSIDE SPHERE 1 = 0.539849 UP TO R = 2.38000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.647262 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.4031 2.187710.0434 0.0107 0.7445 1.4432 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: 1.2991 -0.5904 0.0147 -0.6849 9.9819 -3.1210 0.0002 -2.7266 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.1040 0.0792 2.1730 0.0999 0.0615 0.2126 0.0105 0.2513 :VZZ002: EFG INSIDE SPHERE 2 = -4.146065 UP TO R = 2.11000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 60.000000 :SUM : SUM OF EIGENVALUES = -103.132081278 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 76.9662025925 = 26.1508970599 sum_i Sigma_oo(i)*n(i)/2= 81.7718719026 *n/2= 81.7071531403 :EORB -0.696906937508 ------- FeSe.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.460607487 Ry :2S 001: 2S -59.385567523 Ry :2PP001: 2P* -51.087643316 Ry :2P 001: 2P -50.170233097 Ry :3S 001: 3S -6.057448418 Ry 2.ATOM Se 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 1418.060 0.000 0.000 -1418.060 :1S 002: 1S -918.025070189 Ry :2S 002: 2S -117.290874399 Ry :2PP002: 2P* -105.138437322 Ry :2P 002: 2P -102.069060277 Ry :3S 002: 3S -14.904294735 Ry :3PP002: 3P* -10.748999219 Ry :3P 002: 3P -10.317452571 Ry ------- FeSe.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.824342 0.000000 14883.056550 14888.880892 :RTO002: 2 54.270483 0.000000 39112.288435 39166.558918 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 6.6156637 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0439525 :NTO002: TOTAL CHARGE IN SPHERE 2 = 31.6468640 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 120.00000 119.99730 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 6.6176105 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0449526 :OTO002: TOTAL CHARGE IN SPHERE 2 = 31.6462422 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 120.00000 120.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0007892 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0005712 :DIS : CHARGE DISTANCE ( 0.0007892 for atom 1 spin 1) 0.0006802 :BIG check (qbig,qrms,qtot) 0.263D-03 0.487D-03 0.680D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 8.77630 DISTAN 0.0001875 :CHARG: CLM CHARGE TOTAL 3.20595 DISTAN 0.0003550 :REDuction and DMIX in Broyd: 1.0986 0.2000 :INFO : Dynamic rescale 0.427D+01 :INFO : Number of Memory Steps 8 Skipping 289 :INFO : Reduction 24.1584 Expected 0.9032 Next 0.0338 All 28.2569 :INFO : Bounds 0.554D-01 0.200D+00 0.296D+01 0.554D-01 :DIRM : MEMORY 8/8 RESCALE 4.274 RED 24.158 PRED 0.903 NEXT 0.034 :INFO : DMIXM and Projections 0.554D-01 0.338D-01 :DIRP : |BROYD|= 0.746D-04 |PRATT|= 0.255D-03 ANGLE= 126.1 DEGREES :DIRB : |BROYD|= 0.338D-03 |PRATT|= 0.119D-02 ANGLE= 154.9 DEGREES MSEC1 MIXING SCHEME WITH 0.055 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 6.6175836 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0449624 :CTO002: TOTAL CHARGE IN SPHERE 2 = 31.6462458 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 120.00000 120.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14812.649096 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 370.142 0.000 0.000 370.142 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 0.000 370.142 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 370.142000000 partial forces ------- FeSe.scf0 -------- --------- :ITE814:814. ITERATION --------- :NATO : 2 INDEPENDEND AND 4 TOTAL ATOMS IN UNITCELL SUBSTANCE: FeSe LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.12881 7.12881 10.43450 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 530.28024 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 80 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.31325E+00 :EFG001: EFG = 0.40830 *10**21 V / m**2 V20 TOT/SRF= 0.35360 -0.05158 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.20415 0.00000 0.00000 -0.20415 0.00000 0.00000 0.00000 -0.20415 0.00000 0.00000 -0.20415 0.00000 0.00000 0.00000 0.40830 0.00000 0.00000 0.40830 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 Se VCOUL-ZERO = 0.13071E+00 :EFG002: EFG = -4.14979 *10**21 V / m**2 V20 TOT/SRF= -3.59383 0.01024 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 2.07490 0.00000 0.00000 2.07490 0.00000 0.00000 0.00000 2.07490 0.00000 0.00000 2.07490 0.00000 0.00000 0.00000 -4.14979 0.00000 0.00000 -4.14979 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 1788.170 0.000 0.000 1788.170 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.5508669E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.5508669E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4436152E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4436152E-03 :DEN : DENSITY INTEGRALS = -6223.970661 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.65956 0.65245 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.42742 -0.65956 -0.76786 v5,v5c,v5x 0.17320 0.65245 -0.47925 :VZERY:v0,v0c,v0x -0.69293 0.00000 -0.69293 v5,v5c,v5x -0.69293 0.00000 -0.69293 :VZERX:v0,v0c,v0x 0.07551 0.75342 -0.67791 v5,v5c,v5x 0.07551 0.75342 -0.67791 ------- FeSe.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5675 E(BOTTOM)= -3.605 E(TOP)= -3.530 LOCAL ORBITAL :E2_0001: E( 2)= 0.2350 E(BOTTOM)= -0.010 E(TOP)= 0.480 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Se :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= 0.3000 APW+lo :E2_0002: E( 2)= -3.1250 E(BOTTOM)= -3.160 E(TOP)= -3.090 LOCAL ORBITAL :E0_0002: E( 0)= -1.0100 E(BOTTOM)= -1.550 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 551LOs: 54 RKM= 7.99 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5712871 -3.5712871 -3.5628164 -3.5628164 -3.5591087 :EIG00006: -3.5572281 -3.1218437 -3.1217842 -3.1213302 -3.1213092 :EIG00011: -3.1209188 -3.1209188 -3.1208711 -3.1208711 -3.1202084 :EIG00016: -3.1201651 -0.6606564 -0.5692505 -0.0391351 0.0780980 :EIG00021: 0.0948485 0.0948485 0.1505238 0.1593507 0.1593507 :EIG00026: 0.2838923 0.2867641 0.3285235 0.3443743 0.3443743 :EIG00031: 0.3776242 0.4276015 0.5278470 0.5278470 0.5881846 :EIG00036: 0.7359044 0.7980791 0.8921167 0.8921167 0.9150433 :EIG00041: 1.2868032 1.3449273 1.3578246 1.3700307 1.3755160 :EIG00046: 1.3790008 1.3790008 1.4300752 1.4678251 1.4678251 :EIG00051: 1.5871383 1.5871383 1.6773947 1.7094644 1.8902542 :EIG00056: 1.9661983 ******************************************************** :KPT : NUMBER OF K-POINTS: 819 ------- FeSe.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00022: 22 0.082146 0.146890 2.00000000 :BAN00023: 23 0.100473 0.157840 2.00000000 :BAN00024: 24 0.121276 0.179341 2.00000000 :BAN00025: 25 0.156519 0.240035 2.00000000 :BAN00026: 26 0.201451 0.287689 2.00000000 :BAN00027: 27 0.222420 0.300160 2.00000000 :BAN00028: 28 0.224626 0.328523 2.00000000 :BAN00029: 29 0.268303 0.358310 1.92522811 :BAN00030: 30 0.268316 0.358310 1.86088524 :BAN00031: 31 0.305773 0.453935 0.11788100 :BAN00032: 32 0.306038 0.455169 0.09600565 :BAN00033: 33 0.392425 0.527847 0.00000000 :BAN00034: 34 0.392425 0.527847 0.00000000 :BAN00035: 35 0.588185 0.851714 0.00000000 :BAN00036: 36 0.695065 0.862329 0.00000000 :BAN00037: 37 0.771359 0.970695 0.00000000 Energy to separate low and high energystates: -0.08914 :NLDA : NUMBER OF ELECTRONS = 60.000 :FLDA : F E R M I - ENERGY = 0.82894 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 60.000 :FER : F E R M I - ENERGY = 0.42234 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.044862 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3851 6.4397 6.1757 0.0345 2.1286 4.3111 0.0000 1.3603 1.2253 1.2394 2.3507 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0624 -0.6213 6.0476 -3.5343 0.0564 -0.6157 0.0065 -0.7518 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3227 0.0523 0.3921 0.1030 6.1193 0.2526 0.0281 0.1456 :VZZ001: EFG INSIDE SPHERE 1 = 0.540651 UP TO R = 2.38000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.647272 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.4031 2.187710.0434 0.0107 0.7445 1.4433 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: 1.2991 -0.5904 0.0147 -0.6849 9.9819 -3.1210 0.0002 -2.7266 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.1040 0.0792 2.1730 0.0999 0.0615 0.2126 0.0105 0.2513 :VZZ002: EFG INSIDE SPHERE 2 = -4.146139 UP TO R = 2.11000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 60.000000 :SUM : SUM OF EIGENVALUES = -103.131877628 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 76.9662025925 = 26.1508970599 sum_i Sigma_oo(i)*n(i)/2= 81.7718719026 *n/2= 81.7071531403 :EORB -0.696906937508 ------- FeSe.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.460613196 Ry :2S 001: 2S -59.385569172 Ry :2PP001: 2P* -51.087645542 Ry :2P 001: 2P -50.170235270 Ry :3S 001: 3S -6.057443831 Ry 2.ATOM Se 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 1418.054 0.000 0.000 -1418.054 :1S 002: 1S -918.025066854 Ry :2S 002: 2S -117.290870462 Ry :2PP002: 2P* -105.138433461 Ry :2P 002: 2P -102.069056405 Ry :3S 002: 3S -14.904291307 Ry :3PP002: 3P* -10.748995827 Ry :3P 002: 3P -10.317449206 Ry ------- FeSe.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.824314 0.000000 14883.056678 14888.880992 :RTO002: 2 54.270429 0.000000 39112.288372 39166.558800 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 6.6156903 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0439286 :NTO002: TOTAL CHARGE IN SPHERE 2 = 31.6468746 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 120.00000 119.99730 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 6.6175836 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0449624 :OTO002: TOTAL CHARGE IN SPHERE 2 = 31.6462458 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 120.00000 120.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0008121 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0005800 :DIS : CHARGE DISTANCE ( 0.0008121 for atom 1 spin 1) 0.0006960 :BIG check (qbig,qrms,qtot) 0.271D-03 0.499D-03 0.696D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 8.77634 DISTAN 0.0001899 :CHARG: CLM CHARGE TOTAL 3.20595 DISTAN 0.0003608 :REDuction and DMIX in Broyd: 1.0986 0.2000 :INFO : Dynamic rescale 0.424D+01 :INFO : Number of Memory Steps 8 Skipping 290 :INFO : Reduction 1.0147 Expected 0.0338 Next 0.0227 All 1.0163 :INFO : Bounds 0.545D-01 0.200D+00 0.441D+01 0.545D-01 :DIRM : MEMORY 8/8 RESCALE 4.242 RED 1.015 PRED 0.034 NEXT 0.023 :INFO : DMIXM and Projections 0.545D-01 0.227D-01 :DIRP : |BROYD|= 0.178D-03 |PRATT|= 0.253D-03 ANGLE= 59.3 DEGREES :DIRB : |BROYD|= 0.737D-03 |PRATT|= 0.119D-02 ANGLE= 30.8 DEGREES MSEC1 MIXING SCHEME WITH 0.054 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 6.6176465 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0449375 :CTO002: TOTAL CHARGE IN SPHERE 2 = 31.6462393 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 120.00000 120.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14812.649091 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 370.116 0.000 0.000 370.116 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 0.000 370.116 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 370.116000000 partial forces ------- FeSe.scf0 -------- --------- :ITE815:815. ITERATION --------- :NATO : 2 INDEPENDEND AND 4 TOTAL ATOMS IN UNITCELL SUBSTANCE: FeSe LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.12881 7.12881 10.43450 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 530.28024 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 80 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.31324E+00 :EFG001: EFG = 0.40938 *10**21 V / m**2 V20 TOT/SRF= 0.35454 -0.05159 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.20469 0.00000 0.00000 -0.20469 0.00000 0.00000 0.00000 -0.20469 0.00000 0.00000 -0.20469 0.00000 0.00000 0.00000 0.40938 0.00000 0.00000 0.40938 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 Se VCOUL-ZERO = 0.13072E+00 :EFG002: EFG = -4.14851 *10**21 V / m**2 V20 TOT/SRF= -3.59272 0.01025 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 2.07426 0.00000 0.00000 2.07426 0.00000 0.00000 0.00000 2.07426 0.00000 0.00000 2.07426 0.00000 0.00000 0.00000 -4.14851 0.00000 0.00000 -4.14851 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 1788.147 0.000 0.000 1788.147 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.5507985E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.5507985E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4436099E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4436099E-03 :DEN : DENSITY INTEGRALS = -6223.970274 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.65958 0.65246 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.42744 -0.65958 -0.76786 v5,v5c,v5x 0.17321 0.65246 -0.47925 :VZERY:v0,v0c,v0x -0.69293 0.00000 -0.69293 v5,v5c,v5x -0.69293 0.00000 -0.69293 :VZERX:v0,v0c,v0x 0.07551 0.75342 -0.67791 v5,v5c,v5x 0.07551 0.75342 -0.67791 ------- FeSe.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5675 E(BOTTOM)= -3.605 E(TOP)= -3.530 LOCAL ORBITAL :E2_0001: E( 2)= 0.2350 E(BOTTOM)= -0.010 E(TOP)= 0.480 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Se :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= 0.3000 APW+lo :E2_0002: E( 2)= -3.1250 E(BOTTOM)= -3.160 E(TOP)= -3.090 LOCAL ORBITAL :E0_0002: E( 0)= -1.0100 E(BOTTOM)= -1.550 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 551LOs: 54 RKM= 7.99 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5712927 -3.5712927 -3.5628220 -3.5628220 -3.5591206 :EIG00006: -3.5572400 -3.1218504 -3.1217909 -3.1213369 -3.1213158 :EIG00011: -3.1209262 -3.1209262 -3.1208784 -3.1208784 -3.1202159 :EIG00016: -3.1201726 -0.6606588 -0.5692526 -0.0391392 0.0780925 :EIG00021: 0.0948421 0.0948421 0.1505158 0.1593469 0.1593469 :EIG00026: 0.2838820 0.2867557 0.3285174 0.3443670 0.3443670 :EIG00031: 0.3776179 0.4276010 0.5278440 0.5278440 0.5881824 :EIG00036: 0.7359016 0.7980755 0.8921134 0.8921134 0.9150409 :EIG00041: 1.2868022 1.3449282 1.3578243 1.3700312 1.3755164 :EIG00046: 1.3789956 1.3789956 1.4300735 1.4678264 1.4678264 :EIG00051: 1.5871391 1.5871391 1.6773944 1.7094616 1.8902521 :EIG00056: 1.9661968 ******************************************************** :KPT : NUMBER OF K-POINTS: 819 ------- FeSe.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00022: 22 0.082140 0.146887 2.00000000 :BAN00023: 23 0.100469 0.157832 2.00000000 :BAN00024: 24 0.121270 0.179336 2.00000000 :BAN00025: 25 0.156511 0.240027 2.00000000 :BAN00026: 26 0.201442 0.287678 2.00000000 :BAN00027: 27 0.222412 0.300153 2.00000000 :BAN00028: 28 0.224618 0.328517 2.00000000 :BAN00029: 29 0.268294 0.358303 1.92523288 :BAN00030: 30 0.268306 0.358303 1.86090114 :BAN00031: 31 0.305763 0.453930 0.11788006 :BAN00032: 32 0.306028 0.455165 0.09600335 :BAN00033: 33 0.392418 0.527844 0.00000000 :BAN00034: 34 0.392418 0.527844 0.00000000 :BAN00035: 35 0.588182 0.851710 0.00000000 :BAN00036: 36 0.695063 0.862328 0.00000000 :BAN00037: 37 0.771358 0.970692 0.00000000 Energy to separate low and high energystates: -0.08914 :NLDA : NUMBER OF ELECTRONS = 60.000 :FLDA : F E R M I - ENERGY = 0.82893 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 60.000 :FER : F E R M I - ENERGY = 0.42233 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.044909 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3851 6.4397 6.1758 0.0345 2.1286 4.3111 0.0000 1.3603 1.2253 1.2394 2.3507 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0624 -0.6213 6.0476 -3.5343 0.0564 -0.6157 0.0065 -0.7518 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3227 0.0523 0.3921 0.1030 6.1194 0.2526 0.0281 0.1456 :VZZ001: EFG INSIDE SPHERE 1 = 0.538814 UP TO R = 2.38000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.647249 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.4031 2.187710.0434 0.0107 0.7445 1.4432 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: 1.2991 -0.5904 0.0147 -0.6849 9.9819 -3.1210 0.0002 -2.7266 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.1040 0.0792 2.1730 0.0999 0.0615 0.2126 0.0105 0.2513 :VZZ002: EFG INSIDE SPHERE 2 = -4.146122 UP TO R = 2.11000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 60.000000 :SUM : SUM OF EIGENVALUES = -103.132266295 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 76.9662025925 = 26.1508970599 sum_i Sigma_oo(i)*n(i)/2= 81.7718719026 *n/2= 81.7071531403 :EORB -0.696906937508 ------- FeSe.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.460589950 Ry :2S 001: 2S -59.385556962 Ry :2PP001: 2P* -51.087631721 Ry :2P 001: 2P -50.170221598 Ry :3S 001: 3S -6.057451052 Ry 2.ATOM Se 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 1418.000 0.000 0.000 -1418.000 :1S 002: 1S -918.025073758 Ry :2S 002: 2S -117.290879447 Ry :2PP002: 2P* -105.138442191 Ry :2P 002: 2P -102.069065171 Ry :3S 002: 3S -14.904298793 Ry :3PP002: 3P* -10.749003217 Ry :3P 002: 3P -10.317456517 Ry ------- FeSe.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.824395 0.000000 14883.056270 14888.880665 :RTO002: 2 54.270546 0.000000 39112.288562 39166.559108 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 6.6156423 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0439754 :NTO002: TOTAL CHARGE IN SPHERE 2 = 31.6468518 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 120.00000 119.99730 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 6.6176465 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0449375 :OTO002: TOTAL CHARGE IN SPHERE 2 = 31.6462393 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 120.00000 120.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0007532 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0005590 :DIS : CHARGE DISTANCE ( 0.0007532 for atom 1 spin 1) 0.0006561 :BIG check (qbig,qrms,qtot) 0.251D-03 0.469D-03 0.656D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 8.77623 DISTAN 0.0001847 :CHARG: CLM CHARGE TOTAL 3.20595 DISTAN 0.0003486 :REDuction and DMIX in Broyd: 1.0987 0.2000 :INFO : Dynamic rescale 0.421D+01 :INFO : Number of Memory Steps 8 Skipping 291 :INFO : Reduction 0.9695 Expected 0.0227 Next 0.0213 All 0.9666 :INFO : Bounds 0.564D-01 0.200D+00 0.469D+01 0.564D-01 :DIRM : MEMORY 8/8 RESCALE 4.209 RED 0.969 PRED 0.023 NEXT 0.021 :INFO : DMIXM and Projections 0.564D-01 0.213D-01 :DIRP : |BROYD|= 0.113D-03 |PRATT|= 0.252D-03 ANGLE= 46.4 DEGREES :DIRB : |BROYD|= 0.501D-03 |PRATT|= 0.119D-02 ANGLE= 21.1 DEGREES MSEC1 MIXING SCHEME WITH 0.056 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 6.6176712 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0449285 :CTO002: TOTAL CHARGE IN SPHERE 2 = 31.6462359 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 120.00000 120.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14812.649102 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 370.147 0.000 0.000 370.147 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 370.147 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 370.147000000 partial forces ------- FeSe.scf0 -------- --------- :ITE816:816. ITERATION --------- :NATO : 2 INDEPENDEND AND 4 TOTAL ATOMS IN UNITCELL SUBSTANCE: FeSe LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.12881 7.12881 10.43450 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 530.28024 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 80 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.31324E+00 :EFG001: EFG = 0.41003 *10**21 V / m**2 V20 TOT/SRF= 0.35510 -0.05158 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.20502 0.00000 0.00000 -0.20502 0.00000 0.00000 0.00000 -0.20502 0.00000 0.00000 -0.20502 0.00000 0.00000 0.00000 0.41003 0.00000 0.00000 0.41003 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 Se VCOUL-ZERO = 0.13072E+00 :EFG002: EFG = -4.14721 *10**21 V / m**2 V20 TOT/SRF= -3.59159 0.01025 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 2.07360 0.00000 0.00000 2.07360 0.00000 0.00000 0.00000 2.07360 0.00000 0.00000 2.07360 0.00000 0.00000 0.00000 -4.14721 0.00000 0.00000 -4.14721 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 1788.002 0.000 0.000 1788.002 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.5507959E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.5507959E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4436085E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4436085E-03 :DEN : DENSITY INTEGRALS = -6223.970199 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.65958 0.65246 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.42744 -0.65958 -0.76786 v5,v5c,v5x 0.17321 0.65246 -0.47925 :VZERY:v0,v0c,v0x -0.69293 0.00000 -0.69293 v5,v5c,v5x -0.69293 0.00000 -0.69293 :VZERX:v0,v0c,v0x 0.07551 0.75342 -0.67792 v5,v5c,v5x 0.07551 0.75342 -0.67792 ------- FeSe.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5675 E(BOTTOM)= -3.605 E(TOP)= -3.530 LOCAL ORBITAL :E2_0001: E( 2)= 0.2350 E(BOTTOM)= -0.010 E(TOP)= 0.480 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Se :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= 0.3000 APW+lo :E2_0002: E( 2)= -3.1250 E(BOTTOM)= -3.160 E(TOP)= -3.090 LOCAL ORBITAL :E0_0002: E( 0)= -1.0100 E(BOTTOM)= -1.550 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 551LOs: 54 RKM= 7.99 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5712927 -3.5712927 -3.5628220 -3.5628220 -3.5591245 :EIG00006: -3.5572439 -3.1218526 -3.1217930 -3.1213390 -3.1213179 :EIG00011: -3.1209287 -3.1209287 -3.1208809 -3.1208809 -3.1202186 :EIG00016: -3.1201753 -0.6606594 -0.5692533 -0.0391404 0.0780923 :EIG00021: 0.0948408 0.0948408 0.1505155 0.1593460 0.1593460 :EIG00026: 0.2838785 0.2867525 0.3285178 0.3443655 0.3443655 :EIG00031: 0.3776178 0.4275998 0.5278429 0.5278429 0.5881821 :EIG00036: 0.7359018 0.7980740 0.8921127 0.8921127 0.9150396 :EIG00041: 1.2868006 1.3449274 1.3578238 1.3700309 1.3755164 :EIG00046: 1.3789952 1.3789952 1.4300731 1.4678260 1.4678260 :EIG00051: 1.5871383 1.5871383 1.6773943 1.7094611 1.8902515 :EIG00056: 1.9661963 ******************************************************** :KPT : NUMBER OF K-POINTS: 819 ------- FeSe.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00022: 22 0.082139 0.146886 2.00000000 :BAN00023: 23 0.100468 0.157832 2.00000000 :BAN00024: 24 0.121269 0.179335 2.00000000 :BAN00025: 25 0.156510 0.240026 2.00000000 :BAN00026: 26 0.201440 0.287675 2.00000000 :BAN00027: 27 0.222412 0.300150 2.00000000 :BAN00028: 28 0.224617 0.328518 2.00000000 :BAN00029: 29 0.268293 0.358301 1.92523144 :BAN00030: 30 0.268304 0.358301 1.86089617 :BAN00031: 31 0.305762 0.453929 0.11787432 :BAN00032: 32 0.306026 0.455164 0.09599806 :BAN00033: 33 0.392416 0.527843 0.00000000 :BAN00034: 34 0.392416 0.527843 0.00000000 :BAN00035: 35 0.588182 0.851709 0.00000000 :BAN00036: 36 0.695063 0.862327 0.00000000 :BAN00037: 37 0.771358 0.970691 0.00000000 Energy to separate low and high energystates: -0.08914 :NLDA : NUMBER OF ELECTRONS = 60.000 :FLDA : F E R M I - ENERGY = 0.82893 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 60.000 :FER : F E R M I - ENERGY = 0.42233 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.044913 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3851 6.4397 6.1758 0.0345 2.1286 4.3111 0.0000 1.3603 1.2253 1.2394 2.3507 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0624 -0.6213 6.0476 -3.5343 0.0564 -0.6157 0.0065 -0.7518 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3227 0.0523 0.3921 0.1030 6.1194 0.2526 0.0281 0.1456 :VZZ001: EFG INSIDE SPHERE 1 = 0.537755 UP TO R = 2.38000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.647249 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.4031 2.187710.0434 0.0107 0.7445 1.4432 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: 1.2991 -0.5904 0.0147 -0.6849 9.9819 -3.1210 0.0002 -2.7266 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.1040 0.0792 2.1730 0.0999 0.0615 0.2126 0.0105 0.2513 :VZZ002: EFG INSIDE SPHERE 2 = -4.146298 UP TO R = 2.11000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 60.000000 :SUM : SUM OF EIGENVALUES = -103.132361091 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 76.9662025925 = 26.1508970599 sum_i Sigma_oo(i)*n(i)/2= 81.7718719026 *n/2= 81.7071531403 :EORB -0.696906937508 ------- FeSe.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.460583167 Ry :2S 001: 2S -59.385553145 Ry :2PP001: 2P* -51.087627480 Ry :2P 001: 2P -50.170217396 Ry :3S 001: 3S -6.057452251 Ry 2.ATOM Se 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 1417.901 0.000 0.000 -1417.901 :1S 002: 1S -918.025074769 Ry :2S 002: 2S -117.290881121 Ry :2PP002: 2P* -105.138443745 Ry :2P 002: 2P -102.069066742 Ry :3S 002: 3S -14.904301307 Ry :3PP002: 3P* -10.749005705 Ry :3P 002: 3P -10.317459008 Ry ------- FeSe.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.824402 0.000000 14883.056188 14888.880590 :RTO002: 2 54.270566 0.000000 39112.288574 39166.559140 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 6.6156357 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0439796 :NTO002: TOTAL CHARGE IN SPHERE 2 = 31.6468510 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 120.00000 119.99730 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 6.6176712 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0449285 :OTO002: TOTAL CHARGE IN SPHERE 2 = 31.6462359 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 120.00000 120.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0007410 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0005597 :DIS : CHARGE DISTANCE ( 0.0007410 for atom 1 spin 1) 0.0006504 :BIG check (qbig,qrms,qtot) 0.247D-03 0.464D-03 0.650D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 8.77617 DISTAN 0.0001813 :CHARG: CLM CHARGE TOTAL 3.20595 DISTAN 0.0003406 :REDuction and DMIX in Broyd: 1.0987 0.2000 :INFO : Dynamic rescale 0.418D+01 :INFO : Number of Memory Steps 8 Skipping 292 :INFO : Reduction 0.9791 Expected 0.0213 Next 0.0218 All 0.9770 :INFO : Bounds 0.577D-01 0.200D+00 0.460D+01 0.577D-01 :DIRM : MEMORY 8/8 RESCALE 4.175 RED 0.979 PRED 0.021 NEXT 0.022 :INFO : DMIXM and Projections 0.577D-01 0.218D-01 :DIRP : |BROYD|= 0.270D-04 |PRATT|= 0.251D-03 ANGLE= 133.6 DEGREES :DIRB : |BROYD|= 0.103D-03 |PRATT|= 0.119D-02 ANGLE= 158.0 DEGREES MSEC1 MIXING SCHEME WITH 0.058 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 6.6176679 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0449305 :CTO002: TOTAL CHARGE IN SPHERE 2 = 31.6462356 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 120.00000 120.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14812.649103 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 370.101 0.000 0.000 370.101 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 0.000 370.101 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 370.101000000 partial forces ------- FeSe.scf0 -------- --------- :ITE817:817. ITERATION --------- :NATO : 2 INDEPENDEND AND 4 TOTAL ATOMS IN UNITCELL SUBSTANCE: FeSe LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.12881 7.12881 10.43450 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 530.28024 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 80 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.31324E+00 :EFG001: EFG = 0.40993 *10**21 V / m**2 V20 TOT/SRF= 0.35501 -0.05159 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.20496 0.00000 0.00000 -0.20496 0.00000 0.00000 0.00000 -0.20496 0.00000 0.00000 -0.20496 0.00000 0.00000 0.00000 0.40993 0.00000 0.00000 0.40993 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 Se VCOUL-ZERO = 0.13072E+00 :EFG002: EFG = -4.14763 *10**21 V / m**2 V20 TOT/SRF= -3.59196 0.01025 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 2.07382 0.00000 0.00000 2.07382 0.00000 0.00000 0.00000 2.07382 0.00000 0.00000 2.07382 0.00000 0.00000 0.00000 -4.14763 0.00000 0.00000 -4.14763 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 1788.068 0.000 0.000 1788.068 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.5507941E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.5507941E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4436106E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4436106E-03 :DEN : DENSITY INTEGRALS = -6223.970179 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.65958 0.65246 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.42744 -0.65958 -0.76786 v5,v5c,v5x 0.17321 0.65246 -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 0.07551 0.75342 -0.67791 v5,v5c,v5x 0.07551 0.75342 -0.67791 ------- FeSe.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5675 E(BOTTOM)= -3.605 E(TOP)= -3.530 LOCAL ORBITAL :E2_0001: E( 2)= 0.2350 E(BOTTOM)= -0.010 E(TOP)= 0.480 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Se :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= 0.3000 APW+lo :E2_0002: E( 2)= -3.1250 E(BOTTOM)= -3.160 E(TOP)= -3.090 LOCAL ORBITAL :E0_0002: E( 0)= -1.0100 E(BOTTOM)= -1.550 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 551LOs: 54 RKM= 7.99 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5712928 -3.5712928 -3.5628221 -3.5628221 -3.5591238 :EIG00006: -3.5572432 -3.1218529 -3.1217933 -3.1213393 -3.1213182 :EIG00011: -3.1209289 -3.1209289 -3.1208811 -3.1208811 -3.1202187 :EIG00016: -3.1201754 -0.6606596 -0.5692535 -0.0391403 0.0780921 :EIG00021: 0.0948408 0.0948408 0.1505152 0.1593460 0.1593460 :EIG00026: 0.2838791 0.2867531 0.3285176 0.3443656 0.3443656 :EIG00031: 0.3776176 0.4276001 0.5278430 0.5278430 0.5881820 :EIG00036: 0.7359016 0.7980742 0.8921127 0.8921127 0.9150399 :EIG00041: 1.2868010 1.3449277 1.3578238 1.3700310 1.3755165 :EIG00046: 1.3789950 1.3789950 1.4300730 1.4678261 1.4678261 :EIG00051: 1.5871386 1.5871386 1.6773944 1.7094610 1.8902515 :EIG00056: 1.9661964 ******************************************************** :KPT : NUMBER OF K-POINTS: 819 ------- FeSe.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00022: 22 0.082139 0.146886 2.00000000 :BAN00023: 23 0.100468 0.157831 2.00000000 :BAN00024: 24 0.121269 0.179335 2.00000000 :BAN00025: 25 0.156510 0.240026 2.00000000 :BAN00026: 26 0.201440 0.287676 2.00000000 :BAN00027: 27 0.222412 0.300151 2.00000000 :BAN00028: 28 0.224617 0.328518 2.00000000 :BAN00029: 29 0.268293 0.358302 1.92523101 :BAN00030: 30 0.268304 0.358302 1.86089623 :BAN00031: 31 0.305762 0.453929 0.11787437 :BAN00032: 32 0.306027 0.455164 0.09599839 :BAN00033: 33 0.392416 0.527843 0.00000000 :BAN00034: 34 0.392416 0.527843 0.00000000 :BAN00035: 35 0.588182 0.851709 0.00000000 :BAN00036: 36 0.695063 0.862327 0.00000000 :BAN00037: 37 0.771358 0.970691 0.00000000 Energy to separate low and high energystates: -0.08914 :NLDA : NUMBER OF ELECTRONS = 60.000 :FLDA : F E R M I - ENERGY = 0.82893 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 60.000 :FER : F E R M I - ENERGY = 0.42233 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.044914 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3851 6.4397 6.1758 0.0345 2.1286 4.3111 0.0000 1.3603 1.2253 1.2394 2.3507 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0624 -0.6213 6.0476 -3.5343 0.0564 -0.6157 0.0065 -0.7518 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3227 0.0523 0.3921 0.1030 6.1194 0.2526 0.0281 0.1456 :VZZ001: EFG INSIDE SPHERE 1 = 0.537968 UP TO R = 2.38000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.647249 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.4031 2.187710.0434 0.0107 0.7445 1.4432 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: 1.2991 -0.5904 0.0147 -0.6849 9.9819 -3.1210 0.0002 -2.7266 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.1040 0.0792 2.1730 0.0999 0.0615 0.2126 0.0105 0.2513 :VZZ002: EFG INSIDE SPHERE 2 = -4.146227 UP TO R = 2.11000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 60.000004 :SUM : SUM OF EIGENVALUES = -103.132361872 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 76.9662025925 = 26.1508970599 sum_i Sigma_oo(i)*n(i)/2= 81.7718719026 *n/2= 81.7071531403 :EORB -0.696906937508 ------- FeSe.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.460583385 Ry :2S 001: 2S -59.385553234 Ry :2PP001: 2P* -51.087627587 Ry :2P 001: 2P -50.170217501 Ry :3S 001: 3S -6.057452087 Ry 2.ATOM Se 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 1417.944 0.000 0.000 -1417.944 :1S 002: 1S -918.025075467 Ry :2S 002: 2S -117.290881682 Ry :2PP002: 2P* -105.138444334 Ry :2P 002: 2P -102.069067326 Ry :3S 002: 3S -14.904301530 Ry :3PP002: 3P* -10.749005930 Ry :3P 002: 3P -10.317459228 Ry ------- FeSe.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.824403 0.000000 14883.056183 14888.880587 :RTO002: 2 54.270577 0.000000 39112.288580 39166.559157 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 6.6156361 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0439807 :NTO002: TOTAL CHARGE IN SPHERE 2 = 31.6468515 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 120.00000 119.99730 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 6.6176679 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0449305 :OTO002: TOTAL CHARGE IN SPHERE 2 = 31.6462356 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 120.00000 120.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0007419 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0005605 :DIS : CHARGE DISTANCE ( 0.0007419 for atom 1 spin 1) 0.0006512 :BIG check (qbig,qrms,qtot) 0.247D-03 0.465D-03 0.651D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 8.77618 DISTAN 0.0001821 :CHARG: CLM CHARGE TOTAL 3.20595 DISTAN 0.0003422 :REDuction and DMIX in Broyd: 1.0987 0.2000 :INFO : Dynamic rescale 0.414D+01 :INFO : Number of Memory Steps 8 Skipping 293 :INFO : Reduction 1.0045 Expected 0.0218 Next 0.0213 All 1.0047 :INFO : Bounds 0.574D-01 0.200D+00 0.471D+01 0.574D-01 :DIRM : MEMORY 8/8 RESCALE 4.143 RED 1.005 PRED 0.022 NEXT 0.021 :INFO : DMIXM and Projections 0.574D-01 0.213D-01 :DIRP : |BROYD|= 0.350D-04 |PRATT|= 0.249D-03 ANGLE= 50.3 DEGREES :DIRB : |BROYD|= 0.106D-03 |PRATT|= 0.119D-02 ANGLE= 35.6 DEGREES MSEC1 MIXING SCHEME WITH 0.057 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 6.6176704 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0449266 :CTO002: TOTAL CHARGE IN SPHERE 2 = 31.6462382 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 120.00000 120.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14812.649101 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 370.124 0.000 0.000 370.124 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 370.124 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 370.124000000 partial forces ------- FeSe.scf0 -------- --------- :ITE818:818. ITERATION --------- :NATO : 2 INDEPENDEND AND 4 TOTAL ATOMS IN UNITCELL SUBSTANCE: FeSe LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.12881 7.12881 10.43450 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 530.28024 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 80 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.31324E+00 :EFG001: EFG = 0.41001 *10**21 V / m**2 V20 TOT/SRF= 0.35508 -0.05158 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.20501 0.00000 0.00000 -0.20501 0.00000 0.00000 0.00000 -0.20501 0.00000 0.00000 -0.20501 0.00000 0.00000 0.00000 0.41001 0.00000 0.00000 0.41001 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 Se VCOUL-ZERO = 0.13072E+00 :EFG002: EFG = -4.14697 *10**21 V / m**2 V20 TOT/SRF= -3.59139 0.01025 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 2.07349 0.00000 0.00000 2.07349 0.00000 0.00000 0.00000 2.07349 0.00000 0.00000 2.07349 0.00000 0.00000 0.00000 -4.14697 0.00000 0.00000 -4.14697 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 1787.969 0.000 0.000 1787.969 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.5507943E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.5507943E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4436048E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4436048E-03 :DEN : DENSITY INTEGRALS = -6223.970202 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.65958 0.65246 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.42744 -0.65958 -0.76786 v5,v5c,v5x 0.17321 0.65246 -0.47925 :VZERY:v0,v0c,v0x -0.69293 0.00000 -0.69293 v5,v5c,v5x -0.69293 0.00000 -0.69293 :VZERX:v0,v0c,v0x 0.07551 0.75342 -0.67792 v5,v5c,v5x 0.07551 0.75342 -0.67792 ------- FeSe.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5675 E(BOTTOM)= -3.605 E(TOP)= -3.530 LOCAL ORBITAL :E2_0001: E( 2)= 0.2350 E(BOTTOM)= -0.010 E(TOP)= 0.480 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Se :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= 0.3000 APW+lo :E2_0002: E( 2)= -3.1250 E(BOTTOM)= -3.160 E(TOP)= -3.090 LOCAL ORBITAL :E0_0002: E( 0)= -1.0100 E(BOTTOM)= -1.550 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 551LOs: 54 RKM= 7.99 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5712939 -3.5712939 -3.5628232 -3.5628232 -3.5591258 :EIG00006: -3.5572452 -3.1218512 -3.1217916 -3.1213376 -3.1213165 :EIG00011: -3.1209274 -3.1209274 -3.1208796 -3.1208796 -3.1202173 :EIG00016: -3.1201740 -0.6606588 -0.5692526 -0.0391403 0.0780919 :EIG00021: 0.0948404 0.0948404 0.1505146 0.1593462 0.1593462 :EIG00026: 0.2838776 0.2867517 0.3285167 0.3443647 0.3443647 :EIG00031: 0.3776168 0.4276000 0.5278428 0.5278428 0.5881823 :EIG00036: 0.7359016 0.7980738 0.8921128 0.8921128 0.9150397 :EIG00041: 1.2868006 1.3449275 1.3578242 1.3700311 1.3755164 :EIG00046: 1.3789950 1.3789950 1.4300734 1.4678263 1.4678263 :EIG00051: 1.5871386 1.5871386 1.6773942 1.7094610 1.8902517 :EIG00056: 1.9661962 ******************************************************** :KPT : NUMBER OF K-POINTS: 819 ------- FeSe.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00022: 22 0.082139 0.146886 2.00000000 :BAN00023: 23 0.100468 0.157831 2.00000000 :BAN00024: 24 0.121269 0.179335 2.00000000 :BAN00025: 25 0.156510 0.240025 2.00000000 :BAN00026: 26 0.201439 0.287674 2.00000000 :BAN00027: 27 0.222411 0.300149 2.00000000 :BAN00028: 28 0.224616 0.328517 2.00000000 :BAN00029: 29 0.268292 0.358301 1.92523109 :BAN00030: 30 0.268303 0.358301 1.86089734 :BAN00031: 31 0.305760 0.453929 0.11787397 :BAN00032: 32 0.306025 0.455163 0.09599760 :BAN00033: 33 0.392415 0.527843 0.00000000 :BAN00034: 34 0.392415 0.527843 0.00000000 :BAN00035: 35 0.588182 0.851709 0.00000000 :BAN00036: 36 0.695062 0.862327 0.00000000 :BAN00037: 37 0.771358 0.970691 0.00000000 Energy to separate low and high energystates: -0.08914 :NLDA : NUMBER OF ELECTRONS = 60.000 :FLDA : F E R M I - ENERGY = 0.82893 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 60.000 :FER : F E R M I - ENERGY = 0.42233 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.044921 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3851 6.4397 6.1758 0.0345 2.1286 4.3111 0.0000 1.3603 1.2253 1.2394 2.3507 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0624 -0.6213 6.0476 -3.5343 0.0564 -0.6157 0.0065 -0.7518 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3227 0.0523 0.3921 0.1030 6.1194 0.2526 0.0281 0.1456 :VZZ001: EFG INSIDE SPHERE 1 = 0.537712 UP TO R = 2.38000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.647243 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.4031 2.187710.0434 0.0107 0.7445 1.4432 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: 1.2991 -0.5904 0.0147 -0.6849 9.9819 -3.1210 0.0002 -2.7266 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.1040 0.0792 2.1730 0.0999 0.0615 0.2126 0.0105 0.2513 :VZZ002: EFG INSIDE SPHERE 2 = -4.146290 UP TO R = 2.11000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 60.000000 :SUM : SUM OF EIGENVALUES = -103.132356428 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 76.9662025925 = 26.1508970599 sum_i Sigma_oo(i)*n(i)/2= 81.7718719026 *n/2= 81.7071531403 :EORB -0.696906937508 ------- FeSe.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.460585615 Ry :2S 001: 2S -59.385555102 Ry :2PP001: 2P* -51.087629506 Ry :2P 001: 2P -50.170219416 Ry :3S 001: 3S -6.057453497 Ry 2.ATOM Se 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 1417.877 0.000 0.000 -1417.877 :1S 002: 1S -918.025073645 Ry :2S 002: 2S -117.290880008 Ry :2PP002: 2P* -105.138442640 Ry :2P 002: 2P -102.069065636 Ry :3S 002: 3S -14.904299932 Ry :3PP002: 3P* -10.749004333 Ry :3P 002: 3P -10.317457632 Ry ------- FeSe.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.824408 0.000000 14883.056213 14888.880621 :RTO002: 2 54.270544 0.000000 39112.288582 39166.559126 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 6.6156304 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0439876 :NTO002: TOTAL CHARGE IN SPHERE 2 = 31.6468456 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 120.00000 119.99730 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 6.6176704 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0449266 :OTO002: TOTAL CHARGE IN SPHERE 2 = 31.6462382 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 120.00000 120.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0007364 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0005529 :DIS : CHARGE DISTANCE ( 0.0007364 for atom 1 spin 1) 0.0006446 :BIG check (qbig,qrms,qtot) 0.245D-03 0.460D-03 0.645D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 8.77617 DISTAN 0.0001809 :CHARG: CLM CHARGE TOTAL 3.20595 DISTAN 0.0003405 :REDuction and DMIX in Broyd: 1.0987 0.2000 :INFO : Dynamic rescale 0.411D+01 :INFO : Number of Memory Steps 8 Skipping 294 :INFO : Reduction 0.9944 Expected 0.0213 Next 0.0211 All 0.9951 :INFO : Bounds 0.577D-01 0.200D+00 0.473D+01 0.577D-01 :DIRM : MEMORY 8/8 RESCALE 4.112 RED 0.994 PRED 0.021 NEXT 0.021 :INFO : DMIXM and Projections 0.577D-01 0.211D-01 :DIRP : |BROYD|= 0.189D-04 |PRATT|= 0.247D-03 ANGLE= 145.2 DEGREES :DIRB : |BROYD|= 0.745D-04 |PRATT|= 0.119D-02 ANGLE= 147.8 DEGREES MSEC1 MIXING SCHEME WITH 0.058 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 6.6176714 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0449273 :CTO002: TOTAL CHARGE IN SPHERE 2 = 31.6462370 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 120.00000 120.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14812.649104 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 370.092 0.000 0.000 370.092 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 370.092 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 370.092000000 partial forces ------- FeSe.scf0 -------- --------- :ITE819:819. ITERATION --------- :NATO : 2 INDEPENDEND AND 4 TOTAL ATOMS IN UNITCELL SUBSTANCE: FeSe LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.12881 7.12881 10.43450 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 530.28024 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 80 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.31324E+00 :EFG001: EFG = 0.40993 *10**21 V / m**2 V20 TOT/SRF= 0.35501 -0.05159 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.20496 0.00000 0.00000 -0.20496 0.00000 0.00000 0.00000 -0.20496 0.00000 0.00000 -0.20496 0.00000 0.00000 0.00000 0.40993 0.00000 0.00000 0.40993 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 Se VCOUL-ZERO = 0.13072E+00 :EFG002: EFG = -4.14732 *10**21 V / m**2 V20 TOT/SRF= -3.59168 0.01025 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 2.07366 0.00000 0.00000 2.07366 0.00000 0.00000 0.00000 2.07366 0.00000 0.00000 2.07366 0.00000 0.00000 0.00000 -4.14732 0.00000 0.00000 -4.14732 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 1788.021 0.000 0.000 1788.021 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.5507935E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.5507935E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4436061E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4436061E-03 :DEN : DENSITY INTEGRALS = -6223.970103 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.65958 0.65246 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.42744 -0.65958 -0.76786 v5,v5c,v5x 0.17321 0.65246 -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 0.07551 0.75342 -0.67792 v5,v5c,v5x 0.07551 0.75342 -0.67792 ------- FeSe.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5675 E(BOTTOM)= -3.605 E(TOP)= -3.530 LOCAL ORBITAL :E2_0001: E( 2)= 0.2350 E(BOTTOM)= -0.010 E(TOP)= 0.480 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Se :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= 0.3000 APW+lo :E2_0002: E( 2)= -3.1250 E(BOTTOM)= -3.160 E(TOP)= -3.090 LOCAL ORBITAL :E0_0002: E( 0)= -1.0100 E(BOTTOM)= -1.550 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 551LOs: 54 RKM= 7.99 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5712951 -3.5712951 -3.5628244 -3.5628244 -3.5591263 :EIG00006: -3.5572457 -3.1218520 -3.1217925 -3.1213384 -3.1213174 :EIG00011: -3.1209282 -3.1209282 -3.1208804 -3.1208804 -3.1202181 :EIG00016: -3.1201748 -0.6606593 -0.5692531 -0.0391406 0.0780912 :EIG00021: 0.0948399 0.0948399 0.1505136 0.1593457 0.1593457 :EIG00026: 0.2838772 0.2867514 0.3285156 0.3443640 0.3443640 :EIG00031: 0.3776156 0.4275999 0.5278422 0.5278422 0.5881820 :EIG00036: 0.7359009 0.7980737 0.8921125 0.8921125 0.9150397 :EIG00041: 1.2868006 1.3449275 1.3578240 1.3700308 1.3755163 :EIG00046: 1.3789947 1.3789947 1.4300731 1.4678261 1.4678261 :EIG00051: 1.5871384 1.5871384 1.6773941 1.7094608 1.8902514 :EIG00056: 1.9661958 ******************************************************** :KPT : NUMBER OF K-POINTS: 819 ------- FeSe.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00022: 22 0.082138 0.146886 2.00000000 :BAN00023: 23 0.100468 0.157830 2.00000000 :BAN00024: 24 0.121268 0.179335 2.00000000 :BAN00025: 25 0.156509 0.240024 2.00000000 :BAN00026: 26 0.201438 0.287674 2.00000000 :BAN00027: 27 0.222410 0.300149 2.00000000 :BAN00028: 28 0.224615 0.328516 2.00000000 :BAN00029: 29 0.268291 0.358300 1.92523047 :BAN00030: 30 0.268302 0.358300 1.86089800 :BAN00031: 31 0.305760 0.453928 0.11787389 :BAN00032: 32 0.306025 0.455163 0.09599765 :BAN00033: 33 0.392414 0.527842 0.00000000 :BAN00034: 34 0.392414 0.527842 0.00000000 :BAN00035: 35 0.588182 0.851709 0.00000000 :BAN00036: 36 0.695062 0.862327 0.00000000 :BAN00037: 37 0.771357 0.970690 0.00000000 Energy to separate low and high energystates: -0.08914 :NLDA : NUMBER OF ELECTRONS = 60.000 :FLDA : F E R M I - ENERGY = 0.82893 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 60.000 :FER : F E R M I - ENERGY = 0.42233 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.044924 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3851 6.4397 6.1758 0.0345 2.1286 4.3111 0.0000 1.3603 1.2253 1.2394 2.3507 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0624 -0.6213 6.0476 -3.5343 0.0564 -0.6157 0.0065 -0.7518 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3227 0.0523 0.3921 0.1029 6.1194 0.2526 0.0281 0.1456 :VZZ001: EFG INSIDE SPHERE 1 = 0.537879 UP TO R = 2.38000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.647243 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.4031 2.187710.0434 0.0107 0.7445 1.4432 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: 1.2991 -0.5904 0.0147 -0.6849 9.9819 -3.1210 0.0002 -2.7266 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.1040 0.0792 2.1730 0.0999 0.0615 0.2126 0.0105 0.2513 :VZZ002: EFG INSIDE SPHERE 2 = -4.146232 UP TO R = 2.11000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 60.000000 :SUM : SUM OF EIGENVALUES = -103.132400502 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 76.9662025925 = 26.1508970599 sum_i Sigma_oo(i)*n(i)/2= 81.7718719026 *n/2= 81.7071531403 :EORB -0.696906937508 ------- FeSe.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.460586487 Ry :2S 001: 2S -59.385556377 Ry :2PP001: 2P* -51.087630737 Ry :2P 001: 2P -50.170220651 Ry :3S 001: 3S -6.057454522 Ry 2.ATOM Se 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 1417.910 0.000 0.000 -1417.910 :1S 002: 1S -918.025074405 Ry :2S 002: 2S -117.290880785 Ry :2PP002: 2P* -105.138443412 Ry :2P 002: 2P -102.069066408 Ry :3S 002: 3S -14.904300767 Ry :3PP002: 3P* -10.749005165 Ry :3P 002: 3P -10.317458464 Ry ------- FeSe.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.824408 0.000000 14883.056207 14888.880615 :RTO002: 2 54.270562 0.000000 39112.288582 39166.559143 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 6.6156258 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0439904 :NTO002: TOTAL CHARGE IN SPHERE 2 = 31.6468451 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 120.00000 119.99730 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 6.6176714 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0449273 :OTO002: TOTAL CHARGE IN SPHERE 2 = 31.6462370 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 120.00000 120.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0007372 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0005534 :DIS : CHARGE DISTANCE ( 0.0007372 for atom 1 spin 1) 0.0006453 :BIG check (qbig,qrms,qtot) 0.246D-03 0.461D-03 0.645D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 8.77617 DISTAN 0.0001816 :CHARG: CLM CHARGE TOTAL 3.20595 DISTAN 0.0003416 :REDuction and DMIX in Broyd: 1.0987 0.2000 :INFO : Dynamic rescale 0.408D+01 :INFO : Number of Memory Steps 8 Skipping 295 :INFO : Reduction 1.0034 Expected 0.0211 Next 0.0211 All 1.0030 :INFO : Bounds 0.575D-01 0.200D+00 0.473D+01 0.575D-01 :DIRM : MEMORY 8/8 RESCALE 4.081 RED 1.003 PRED 0.021 NEXT 0.021 :INFO : DMIXM and Projections 0.575D-01 0.211D-01 :DIRP : |BROYD|= 0.642D-04 |PRATT|= 0.245D-03 ANGLE= 34.7 DEGREES :DIRB : |BROYD|= 0.281D-03 |PRATT|= 0.119D-02 ANGLE= 24.1 DEGREES MSEC1 MIXING SCHEME WITH 0.058 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 6.6176688 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0449269 :CTO002: TOTAL CHARGE IN SPHERE 2 = 31.6462387 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 120.00000 120.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14812.649105 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 370.111 0.000 0.000 370.111 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 370.111 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 370.111000000 partial forces ------- FeSe.scf0 -------- --------- :ITE820:820. ITERATION --------- :NATO : 2 INDEPENDEND AND 4 TOTAL ATOMS IN UNITCELL SUBSTANCE: FeSe LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.12881 7.12881 10.43450 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 530.28024 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 80 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.31324E+00 :EFG001: EFG = 0.41064 *10**21 V / m**2 V20 TOT/SRF= 0.35562 -0.05159 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.20532 0.00000 0.00000 -0.20532 0.00000 0.00000 0.00000 -0.20532 0.00000 0.00000 -0.20532 0.00000 0.00000 0.00000 0.41064 0.00000 0.00000 0.41064 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 Se VCOUL-ZERO = 0.13072E+00 :EFG002: EFG = -4.14704 *10**21 V / m**2 V20 TOT/SRF= -3.59144 0.01025 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 2.07352 0.00000 0.00000 2.07352 0.00000 0.00000 0.00000 2.07352 0.00000 0.00000 2.07352 0.00000 0.00000 0.00000 -4.14704 0.00000 0.00000 -4.14704 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 1788.146 0.000 0.000 1788.146 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.5508065E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.5508065E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4436185E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4436185E-03 :DEN : DENSITY INTEGRALS = -6223.970089 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.65958 0.65247 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.42744 -0.65958 -0.76786 v5,v5c,v5x 0.17321 0.65247 -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 0.07551 0.75342 -0.67791 v5,v5c,v5x 0.07551 0.75342 -0.67791 ------- FeSe.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5675 E(BOTTOM)= -3.605 E(TOP)= -3.530 LOCAL ORBITAL :E2_0001: E( 2)= 0.2350 E(BOTTOM)= -0.010 E(TOP)= 0.480 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Se :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= 0.3000 APW+lo :E2_0002: E( 2)= -3.1250 E(BOTTOM)= -3.160 E(TOP)= -3.090 LOCAL ORBITAL :E0_0002: E( 0)= -1.0100 E(BOTTOM)= -1.550 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 551LOs: 54 RKM= 7.99 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5712939 -3.5712939 -3.5628232 -3.5628232 -3.5591280 :EIG00006: -3.5572474 -3.1218514 -3.1217918 -3.1213379 -3.1213168 :EIG00011: -3.1209276 -3.1209276 -3.1208798 -3.1208798 -3.1202175 :EIG00016: -3.1201742 -0.6606589 -0.5692526 -0.0391404 0.0780917 :EIG00021: 0.0948396 0.0948396 0.1505141 0.1593459 0.1593459 :EIG00026: 0.2838759 0.2867507 0.3285168 0.3443639 0.3443639 :EIG00031: 0.3776167 0.4276012 0.5278429 0.5278429 0.5881821 :EIG00036: 0.7359015 0.7980732 0.8921128 0.8921128 0.9150394 :EIG00041: 1.2868014 1.3449278 1.3578244 1.3700318 1.3755168 :EIG00046: 1.3789942 1.3789942 1.4300734 1.4678270 1.4678270 :EIG00051: 1.5871396 1.5871396 1.6773949 1.7094608 1.8902521 :EIG00056: 1.9661966 ******************************************************** :KPT : NUMBER OF K-POINTS: 819 ------- FeSe.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00022: 22 0.082138 0.146886 2.00000000 :BAN00023: 23 0.100468 0.157830 2.00000000 :BAN00024: 24 0.121268 0.179335 2.00000000 :BAN00025: 25 0.156509 0.240025 2.00000000 :BAN00026: 26 0.201438 0.287672 2.00000000 :BAN00027: 27 0.222410 0.300149 2.00000000 :BAN00028: 28 0.224615 0.328517 2.00000000 :BAN00029: 29 0.268291 0.358300 1.92523182 :BAN00030: 30 0.268301 0.358300 1.86089951 :BAN00031: 31 0.305759 0.453929 0.11787262 :BAN00032: 32 0.306024 0.455164 0.09599605 :BAN00033: 33 0.392414 0.527843 0.00000000 :BAN00034: 34 0.392414 0.527843 0.00000000 :BAN00035: 35 0.588182 0.851709 0.00000000 :BAN00036: 36 0.695063 0.862328 0.00000000 :BAN00037: 37 0.771358 0.970691 0.00000000 Energy to separate low and high energystates: -0.08914 :NLDA : NUMBER OF ELECTRONS = 60.000 :FLDA : F E R M I - ENERGY = 0.82893 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 60.000 :FER : F E R M I - ENERGY = 0.42233 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.044929 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3851 6.4397 6.1758 0.0345 2.1286 4.3111 0.0000 1.3603 1.2253 1.2394 2.3508 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0624 -0.6213 6.0476 -3.5343 0.0564 -0.6157 0.0065 -0.7518 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3227 0.0523 0.3921 0.1029 6.1194 0.2526 0.0281 0.1456 :VZZ001: EFG INSIDE SPHERE 1 = 0.537035 UP TO R = 2.38000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.647239 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.4031 2.187710.0434 0.0107 0.7445 1.4432 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: 1.2991 -0.5904 0.0147 -0.6849 9.9819 -3.1210 0.0002 -2.7266 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.1040 0.0792 2.1730 0.0999 0.0615 0.2126 0.0105 0.2513 :VZZ002: EFG INSIDE SPHERE 2 = -4.146169 UP TO R = 2.11000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 60.000000 :SUM : SUM OF EIGENVALUES = -103.132381829 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 76.9662025925 = 26.1508970599 sum_i Sigma_oo(i)*n(i)/2= 81.7718719026 *n/2= 81.7071531403 :EORB -0.696906937508 ------- FeSe.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.460587833 Ry :2S 001: 2S -59.385555989 Ry :2PP001: 2P* -51.087630550 Ry :2P 001: 2P -50.170220446 Ry :3S 001: 3S -6.057454144 Ry 2.ATOM Se 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 1417.987 0.000 0.000 -1417.987 :1S 002: 1S -918.025077394 Ry :2S 002: 2S -117.290882635 Ry :2PP002: 2P* -105.138445480 Ry :2P 002: 2P -102.069068446 Ry :3S 002: 3S -14.904300174 Ry :3PP002: 3P* -10.749004582 Ry :3P 002: 3P -10.317457842 Ry ------- FeSe.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.824424 0.000000 14883.056232 14888.880656 :RTO002: 2 54.270557 0.000000 39112.288625 39166.559182 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 6.6156231 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0439958 :NTO002: TOTAL CHARGE IN SPHERE 2 = 31.6468410 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 120.00000 119.99730 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 6.6176688 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0449269 :OTO002: TOTAL CHARGE IN SPHERE 2 = 31.6462387 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 120.00000 120.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0007304 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0005482 :DIS : CHARGE DISTANCE ( 0.0007304 for atom 1 spin 1) 0.0006393 :BIG check (qbig,qrms,qtot) 0.243D-03 0.457D-03 0.639D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 8.77621 DISTAN 0.0001791 :CHARG: CLM CHARGE TOTAL 3.20595 DISTAN 0.0003370 :REDuction and DMIX in Broyd: 1.0987 0.2000 :INFO : Dynamic rescale 0.405D+01 :INFO : Number of Memory Steps 8 Skipping 296 :INFO : Reduction 0.9865 Expected 0.0211 Next 0.0214 All 0.9867 :INFO : Bounds 0.583D-01 0.200D+00 0.466D+01 0.583D-01 :DIRM : MEMORY 8/8 RESCALE 4.050 RED 0.986 PRED 0.021 NEXT 0.021 :INFO : DMIXM and Projections 0.583D-01 0.214D-01 :DIRP : |BROYD|= 0.195D-04 |PRATT|= 0.243D-03 ANGLE= 32.4 DEGREES :DIRB : |BROYD|= 0.955D-04 |PRATT|= 0.119D-02 ANGLE= 20.2 DEGREES MSEC1 MIXING SCHEME WITH 0.058 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 6.6176711 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0449254 :CTO002: TOTAL CHARGE IN SPHERE 2 = 31.6462391 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 120.00000 120.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14812.649107 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 370.159 0.000 0.000 370.159 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 0.000 370.159 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 370.159000000 partial forces ------- FeSe.scf0 -------- --------- :ITE821:821. ITERATION --------- :NATO : 2 INDEPENDEND AND 4 TOTAL ATOMS IN UNITCELL SUBSTANCE: FeSe LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.12881 7.12881 10.43450 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 530.28024 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 80 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.31324E+00 :EFG001: EFG = 0.41054 *10**21 V / m**2 V20 TOT/SRF= 0.35554 -0.05159 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.20527 0.00000 0.00000 -0.20527 0.00000 0.00000 0.00000 -0.20527 0.00000 0.00000 -0.20527 0.00000 0.00000 0.00000 0.41054 0.00000 0.00000 0.41054 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 Se VCOUL-ZERO = 0.13072E+00 :EFG002: EFG = -4.14681 *10**21 V / m**2 V20 TOT/SRF= -3.59124 0.01025 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 2.07341 0.00000 0.00000 2.07341 0.00000 0.00000 0.00000 2.07341 0.00000 0.00000 2.07341 0.00000 0.00000 0.00000 -4.14681 0.00000 0.00000 -4.14681 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 1788.124 0.000 0.000 1788.124 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.5508065E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.5508065E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4436187E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4436187E-03 :DEN : DENSITY INTEGRALS = -6223.970197 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.65958 0.65247 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.42744 -0.65958 -0.76786 v5,v5c,v5x 0.17321 0.65247 -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 0.07551 0.75342 -0.67791 v5,v5c,v5x 0.07551 0.75342 -0.67791 ------- FeSe.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5675 E(BOTTOM)= -3.605 E(TOP)= -3.530 LOCAL ORBITAL :E2_0001: E( 2)= 0.2350 E(BOTTOM)= -0.010 E(TOP)= 0.480 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Se :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= 0.3000 APW+lo :E2_0002: E( 2)= -3.1250 E(BOTTOM)= -3.160 E(TOP)= -3.090 LOCAL ORBITAL :E0_0002: E( 0)= -1.0100 E(BOTTOM)= -1.550 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 551LOs: 54 RKM= 7.99 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5712937 -3.5712937 -3.5628230 -3.5628230 -3.5591278 :EIG00006: -3.5572472 -3.1218504 -3.1217909 -3.1213369 -3.1213158 :EIG00011: -3.1209267 -3.1209267 -3.1208789 -3.1208789 -3.1202166 :EIG00016: -3.1201733 -0.6606588 -0.5692524 -0.0391405 0.0780917 :EIG00021: 0.0948397 0.0948397 0.1505139 0.1593460 0.1593460 :EIG00026: 0.2838759 0.2867507 0.3285168 0.3443640 0.3443640 :EIG00031: 0.3776166 0.4276013 0.5278431 0.5278431 0.5881822 :EIG00036: 0.7359016 0.7980732 0.8921127 0.8921127 0.9150394 :EIG00041: 1.2868014 1.3449278 1.3578245 1.3700319 1.3755168 :EIG00046: 1.3789941 1.3789941 1.4300734 1.4678272 1.4678272 :EIG00051: 1.5871397 1.5871397 1.6773949 1.7094609 1.8902522 :EIG00056: 1.9661965 ******************************************************** :KPT : NUMBER OF K-POINTS: 819 ------- FeSe.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00022: 22 0.082138 0.146886 2.00000000 :BAN00023: 23 0.100468 0.157830 2.00000000 :BAN00024: 24 0.121268 0.179335 2.00000000 :BAN00025: 25 0.156509 0.240025 2.00000000 :BAN00026: 26 0.201438 0.287672 2.00000000 :BAN00027: 27 0.222410 0.300149 2.00000000 :BAN00028: 28 0.224615 0.328517 2.00000000 :BAN00029: 29 0.268291 0.358300 1.92523177 :BAN00030: 30 0.268301 0.358300 1.86089983 :BAN00031: 31 0.305759 0.453929 0.11787240 :BAN00032: 32 0.306024 0.455164 0.09599600 :BAN00033: 33 0.392414 0.527843 0.00000000 :BAN00034: 34 0.392414 0.527843 0.00000000 :BAN00035: 35 0.588182 0.851709 0.00000000 :BAN00036: 36 0.695063 0.862328 0.00000000 :BAN00037: 37 0.771358 0.970691 0.00000000 Energy to separate low and high energystates: -0.08914 :NLDA : NUMBER OF ELECTRONS = 60.000 :FLDA : F E R M I - ENERGY = 0.82893 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 60.000 :FER : F E R M I - ENERGY = 0.42233 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.044930 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3851 6.4397 6.1758 0.0345 2.1286 4.3111 0.0000 1.3603 1.2253 1.2394 2.3508 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0624 -0.6213 6.0476 -3.5343 0.0564 -0.6157 0.0065 -0.7518 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3227 0.0523 0.3921 0.1029 6.1194 0.2526 0.0281 0.1456 :VZZ001: EFG INSIDE SPHERE 1 = 0.537076 UP TO R = 2.38000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.647237 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.4031 2.187710.0434 0.0107 0.7445 1.4432 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: 1.2991 -0.5904 0.0147 -0.6849 9.9819 -3.1210 0.0002 -2.7266 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.1040 0.0792 2.1730 0.0999 0.0615 0.2126 0.0105 0.2513 :VZZ002: EFG INSIDE SPHERE 2 = -4.146184 UP TO R = 2.11000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 60.000000 :SUM : SUM OF EIGENVALUES = -103.132360498 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 76.9662025925 = 26.1508970599 sum_i Sigma_oo(i)*n(i)/2= 81.7718719026 *n/2= 81.7071531403 :EORB -0.696906937508 ------- FeSe.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.460586012 Ry :2S 001: 2S -59.385554561 Ry :2PP001: 2P* -51.087629056 Ry :2P 001: 2P -50.170218958 Ry :3S 001: 3S -6.057453932 Ry 2.ATOM Se 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 1417.972 0.000 0.000 -1417.972 :1S 002: 1S -918.025075129 Ry :2S 002: 2S -117.290880753 Ry :2PP002: 2P* -105.138443524 Ry :2P 002: 2P -102.069066500 Ry :3S 002: 3S -14.904299222 Ry :3PP002: 3P* -10.749003631 Ry :3P 002: 3P -10.317456909 Ry ------- FeSe.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.824430 0.000000 14883.056210 14888.880640 :RTO002: 2 54.270550 0.000000 39112.288601 39166.559151 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 6.6156244 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0439964 :NTO002: TOTAL CHARGE IN SPHERE 2 = 31.6468398 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 120.00000 119.99730 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 6.6176711 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0449254 :OTO002: TOTAL CHARGE IN SPHERE 2 = 31.6462391 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 120.00000 120.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0007270 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0005470 :DIS : CHARGE DISTANCE ( 0.0007270 for atom 1 spin 1) 0.0006370 :BIG check (qbig,qrms,qtot) 0.242D-03 0.455D-03 0.637D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 8.77620 DISTAN 0.0001783 :CHARG: CLM CHARGE TOTAL 3.20595 DISTAN 0.0003355 :REDuction and DMIX in Broyd: 1.0987 0.2000 :INFO : Dynamic rescale 0.441D+01 :INFO : Number of Memory Steps 8 Skipping 297 :INFO : Reduction 0.9955 Expected 0.0214 Next 0.0862 All 0.9954 :INFO : Bounds 0.586D-01 0.200D+00 0.116D+01 0.586D-01 :DIRM : MEMORY 8/8 RESCALE 4.406 RED 0.995 PRED 0.021 NEXT 0.086 :INFO : DMIXM and Projections 0.586D-01 0.862D-01 :DIRP : |BROYD|= 0.384D-02 |PRATT|= 0.265D-03 ANGLE= 19.0 DEGREES :DIRB : |BROYD|= 0.192D-01 |PRATT|= 0.119D-02 ANGLE= 16.6 DEGREES MSEC1 MIXING SCHEME WITH 0.059 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 6.6180759 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0446792 :CTO002: TOTAL CHARGE IN SPHERE 2 = 31.6462828 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 120.00000 120.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14812.649107 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 370.152 0.000 0.000 370.152 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 0.000 370.152 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 370.152000000 partial forces ------- FeSe.scf0 -------- --------- :ITE822:822. ITERATION --------- :NATO : 2 INDEPENDEND AND 4 TOTAL ATOMS IN UNITCELL SUBSTANCE: FeSe LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.12881 7.12881 10.43450 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 530.28024 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 80 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.31307E+00 :EFG001: EFG = 0.42772 *10**21 V / m**2 V20 TOT/SRF= 0.37042 -0.05175 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.21386 0.00000 0.00000 -0.21386 0.00000 0.00000 0.00000 -0.21386 0.00000 0.00000 -0.21386 0.00000 0.00000 0.00000 0.42772 0.00000 0.00000 0.42772 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 Se VCOUL-ZERO = 0.13077E+00 :EFG002: EFG = -4.11914 *10**21 V / m**2 V20 TOT/SRF= -3.56728 0.01034 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 2.05957 0.00000 0.00000 2.05957 0.00000 0.00000 0.00000 2.05957 0.00000 0.00000 2.05957 0.00000 0.00000 0.00000 -4.11914 0.00000 0.00000 -4.11914 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 1791.896 0.000 0.000 1791.896 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.5512473E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.5512473E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4440990E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4440990E-03 :DEN : DENSITY INTEGRALS = -6223.971746 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.65991 0.65264 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.42765 -0.65991 -0.76775 v5,v5c,v5x 0.17336 0.65264 -0.47928 :VZERY:v0,v0c,v0x -0.69294 0.00000 -0.69294 v5,v5c,v5x -0.69294 0.00000 -0.69294 :VZERX:v0,v0c,v0x 0.07551 0.75345 -0.67794 v5,v5c,v5x 0.07551 0.75345 -0.67794 ------- FeSe.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5675 E(BOTTOM)= -3.605 E(TOP)= -3.530 LOCAL ORBITAL :E2_0001: E( 2)= 0.2350 E(BOTTOM)= -0.010 E(TOP)= 0.480 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Se :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= 0.3000 APW+lo :E2_0002: E( 2)= -3.1250 E(BOTTOM)= -3.160 E(TOP)= -3.090 LOCAL ORBITAL :E0_0002: E( 0)= -1.0100 E(BOTTOM)= -1.550 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 551LOs: 54 RKM= 7.99 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5713583 -3.5713583 -3.5628871 -3.5628871 -3.5592835 :EIG00006: -3.5574029 -3.1217813 -3.1217217 -3.1212677 -3.1212466 :EIG00011: -3.1208659 -3.1208659 -3.1208181 -3.1208181 -3.1201586 :EIG00016: -3.1201153 -0.6606545 -0.5692375 -0.0391684 0.0780425 :EIG00021: 0.0947739 0.0947739 0.1504110 0.1593215 0.1593215 :EIG00026: 0.2837363 0.2866470 0.3284552 0.3442840 0.3442840 :EIG00031: 0.3775321 0.4276388 0.5278358 0.5278358 0.5881720 :EIG00036: 0.7358824 0.7980226 0.8920868 0.8920868 0.9150161 :EIG00041: 1.2868151 1.3449298 1.3578379 1.3700594 1.3755315 :EIG00046: 1.3789307 1.3789307 1.4300723 1.4678656 1.4678656 :EIG00051: 1.5871794 1.5871794 1.6774175 1.7094472 1.8902646 :EIG00056: 1.9661853 ******************************************************** :KPT : NUMBER OF K-POINTS: 819 ------- FeSe.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00022: 22 0.082083 0.146872 2.00000000 :BAN00023: 23 0.100436 0.157728 2.00000000 :BAN00024: 24 0.121208 0.179293 2.00000000 :BAN00025: 25 0.156407 0.239925 2.00000000 :BAN00026: 26 0.201321 0.287529 2.00000000 :BAN00027: 27 0.222321 0.300074 2.00000000 :BAN00028: 28 0.224514 0.328455 2.00000000 :BAN00029: 29 0.268170 0.358220 1.92524286 :BAN00030: 30 0.268170 0.358220 1.86107625 :BAN00031: 31 0.305653 0.453903 0.11777831 :BAN00032: 32 0.305918 0.455139 0.09590258 :BAN00033: 33 0.392312 0.527836 0.00000000 :BAN00034: 34 0.392312 0.527836 0.00000000 :BAN00035: 35 0.588172 0.851673 0.00000000 :BAN00036: 36 0.695065 0.862334 0.00000000 :BAN00037: 37 0.771355 0.970664 0.00000000 Energy to separate low and high energystates: -0.08917 :NLDA : NUMBER OF ELECTRONS = 60.000 :FLDA : F E R M I - ENERGY = 0.82886 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 60.000 :FER : F E R M I - ENERGY = 0.42226 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.045669 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3852 6.4398 6.1764 0.0345 2.1286 4.3111 0.0000 1.3607 1.2252 1.2393 2.3512 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0625 -0.6213 6.0476 -3.5344 0.0564 -0.6157 0.0065 -0.7518 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3227 0.0523 0.3922 0.1029 6.1200 0.2525 0.0281 0.1455 :VZZ001: EFG INSIDE SPHERE 1 = 0.510332 UP TO R = 2.38000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.646788 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.4031 2.187210.0434 0.0107 0.7443 1.4429 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: 1.2990 -0.5904 0.0147 -0.6847 9.9819 -3.1210 0.0002 -2.7264 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.1041 0.0792 2.1725 0.0999 0.0615 0.2125 0.0105 0.2512 :VZZ002: EFG INSIDE SPHERE 2 = -4.143941 UP TO R = 2.11000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 60.000000 :SUM : SUM OF EIGENVALUES = -103.133695176 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 76.9662025925 = 26.1508970599 sum_i Sigma_oo(i)*n(i)/2= 81.7718719026 *n/2= 81.7071531403 :EORB -0.696906937508 ------- FeSe.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.460540591 Ry :2S 001: 2S -59.385523953 Ry :2PP001: 2P* -51.087594729 Ry :2P 001: 2P -50.170185004 Ry :3S 001: 3S -6.057542675 Ry 2.ATOM Se 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 1420.021 0.000 0.000 -1420.021 :1S 002: 1S -918.025008192 Ry :2S 002: 2S -117.290814415 Ry :2PP002: 2P* -105.138377095 Ry :2P 002: 2P -102.069000086 Ry :3S 002: 3S -14.904234919 Ry :3PP002: 3P* -10.748939417 Ry :3P 002: 3P -10.317392788 Ry ------- FeSe.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.825709 0.000000 14883.054695 14888.880404 :RTO002: 2 54.270452 0.000000 39112.288233 39166.558685 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 6.6150431 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0447361 :NTO002: TOTAL CHARGE IN SPHERE 2 = 31.6463906 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 120.00000 119.99730 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 6.6180759 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0446792 :OTO002: TOTAL CHARGE IN SPHERE 2 = 31.6462828 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 120.00000 120.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0000540 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0001166 :DIS : CHARGE DISTANCE ( 0.0001166 for atom 2 spin 1) 0.0000853 :BIG check (qbig,qrms,qtot) 0.389D-04 0.643D-04 0.853D-04 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 8.77640 DISTAN 0.0000311 :CHARG: CLM CHARGE TOTAL 3.20592 DISTAN 0.0000263 :REDuction and DMIX in Broyd: 1.0998 0.2000 :INFO : Dynamic rescale 0.413D+01 :INFO : Number of Memory Steps 8 Skipping 298 :INFO : Reduction 0.1354 Expected 0.0862 Next 0.9980 All 0.0848 :INFO : Bounds 0.117D+00 0.200D+00 0.100D+00 0.100D+00 :DIRM : MEMORY 8/8 RESCALE 4.132 RED 0.135 PRED 0.086 NEXT 0.998 :INFO : DMIXM and Projections 0.100D+00 0.998D+00 :DIRP : |BROYD|= 0.707D-04 |PRATT|= 0.742D-04 ANGLE= 15.1 DEGREES :DIRB : |BROYD|= 0.187D-03 |PRATT|= 0.173D-03 ANGLE= 13.2 DEGREES MSEC1 MIXING SCHEME WITH 0.100 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 6.6180381 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0446864 :CTO002: TOTAL CHARGE IN SPHERE 2 = 31.6462945 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 120.00000 120.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14812.649275 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 371.875 0.000 0.000 371.875 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 371.875 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 371.875000000 partial forces ------- FeSe.scf0 -------- --------- :ITE823:823. ITERATION --------- :NATO : 2 INDEPENDEND AND 4 TOTAL ATOMS IN UNITCELL SUBSTANCE: FeSe LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.12881 7.12881 10.43450 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 530.28024 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 80 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.31308E+00 :EFG001: EFG = 0.42772 *10**21 V / m**2 V20 TOT/SRF= 0.37041 -0.05173 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.21386 0.00000 0.00000 -0.21386 0.00000 0.00000 0.00000 -0.21386 0.00000 0.00000 -0.21386 0.00000 0.00000 0.00000 0.42772 0.00000 0.00000 0.42772 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 Se VCOUL-ZERO = 0.13077E+00 :EFG002: EFG = -4.11864 *10**21 V / m**2 V20 TOT/SRF= -3.56685 0.01034 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 2.05932 0.00000 0.00000 2.05932 0.00000 0.00000 0.00000 2.05932 0.00000 0.00000 2.05932 0.00000 0.00000 0.00000 -4.11864 0.00000 0.00000 -4.11864 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 1791.352 0.000 0.000 1791.352 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.5512725E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.5512725E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4440970E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4440970E-03 :DEN : DENSITY INTEGRALS = -6223.972384 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.65990 0.65263 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.42764 -0.65990 -0.76775 v5,v5c,v5x 0.17335 0.65263 -0.47928 :VZERY:v0,v0c,v0x -0.69294 0.00000 -0.69294 v5,v5c,v5x -0.69294 0.00000 -0.69294 :VZERX:v0,v0c,v0x 0.07551 0.75344 -0.67794 v5,v5c,v5x 0.07551 0.75344 -0.67794 ------- FeSe.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5675 E(BOTTOM)= -3.605 E(TOP)= -3.530 LOCAL ORBITAL :E2_0001: E( 2)= 0.2350 E(BOTTOM)= -0.010 E(TOP)= 0.480 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Se :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= 0.3000 APW+lo :E2_0002: E( 2)= -3.1250 E(BOTTOM)= -3.160 E(TOP)= -3.090 LOCAL ORBITAL :E0_0002: E( 0)= -1.0100 E(BOTTOM)= -1.550 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 551LOs: 54 RKM= 7.99 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5713465 -3.5713465 -3.5628753 -3.5628753 -3.5592721 :EIG00006: -3.5573915 -3.1217793 -3.1217198 -3.1212657 -3.1212446 :EIG00011: -3.1208640 -3.1208640 -3.1208162 -3.1208162 -3.1201568 :EIG00016: -3.1201135 -0.6606515 -0.5692343 -0.0391663 0.0780494 :EIG00021: 0.0947808 0.0947808 0.1504214 0.1593258 0.1593258 :EIG00026: 0.2837452 0.2866538 0.3284668 0.3442922 0.3442922 :EIG00031: 0.3775433 0.4276383 0.5278404 0.5278404 0.5881742 :EIG00036: 0.7358882 0.7980249 0.8920884 0.8920884 0.9150169 :EIG00041: 1.2868142 1.3449277 1.3578385 1.3700595 1.3755304 :EIG00046: 1.3789344 1.3789344 1.4300736 1.4678644 1.4678644 :EIG00051: 1.5871784 1.5871784 1.6774177 1.7094495 1.8902663 :EIG00056: 1.9661871 ******************************************************** :KPT : NUMBER OF K-POINTS: 819 ------- FeSe.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00022: 22 0.082089 0.146876 2.00000000 :BAN00023: 23 0.100442 0.157739 2.00000000 :BAN00024: 24 0.121215 0.179299 2.00000000 :BAN00025: 25 0.156417 0.239935 2.00000000 :BAN00026: 26 0.201330 0.287538 2.00000000 :BAN00027: 27 0.222330 0.300079 2.00000000 :BAN00028: 28 0.224522 0.328467 2.00000000 :BAN00029: 29 0.268180 0.358229 1.92525053 :BAN00030: 30 0.268180 0.358229 1.86107283 :BAN00031: 31 0.305664 0.453908 0.11778700 :BAN00032: 32 0.305929 0.455144 0.09590945 :BAN00033: 33 0.392322 0.527840 0.00000000 :BAN00034: 34 0.392322 0.527840 0.00000000 :BAN00035: 35 0.588174 0.851676 0.00000000 :BAN00036: 36 0.695068 0.862334 0.00000000 :BAN00037: 37 0.771355 0.970667 0.00000000 Energy to separate low and high energystates: -0.08917 :NLDA : NUMBER OF ELECTRONS = 60.000 :FLDA : F E R M I - ENERGY = 0.82887 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 60.000 :FER : F E R M I - ENERGY = 0.42214 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.046229 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3852 6.4398 6.1770 0.0345 2.1286 4.3112 0.0000 1.3615 1.2246 1.2416 2.3493 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0625 -0.6212 6.0476 -3.5344 0.0564 -0.6157 0.0065 -0.7518 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3227 0.0521 0.3922 0.1028 6.1206 0.2523 0.0281 0.1457 :VZZ001: EFG INSIDE SPHERE 1 = 0.574988 UP TO R = 2.38000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.646184 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.4031 2.186610.0434 0.0107 0.7441 1.4425 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: 1.2990 -0.5904 0.0147 -0.6847 9.9819 -3.1210 0.0002 -2.7264 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.1041 0.0794 2.1719 0.1000 0.0615 0.2122 0.0105 0.2511 :VZZ002: EFG INSIDE SPHERE 2 = -4.140696 UP TO R = 2.11000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 60.000000 :SUM : SUM OF EIGENVALUES = -103.135802626 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 76.9896361933 = 26.1540580096 sum_i Sigma_oo(i)*n(i)/2= 81.7917613505 *n/2= 81.80371237 :EORB -0.707656207626 ------- FeSe.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.460528432 Ry :2S 001: 2S -59.385510821 Ry :2PP001: 2P* -51.087581689 Ry :2P 001: 2P -50.170171956 Ry :3S 001: 3S -6.057530749 Ry 2.ATOM Se 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 1419.707 0.000 0.000 -1419.707 :1S 002: 1S -918.025010341 Ry :2S 002: 2S -117.290816054 Ry :2PP002: 2P* -105.138378909 Ry :2P 002: 2P -102.069001877 Ry :3S 002: 3S -14.904232969 Ry :3PP002: 3P* -10.748937474 Ry :3P 002: 3P -10.317390780 Ry ------- FeSe.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.824870 0.000000 14883.054602 14888.879472 :RTO002: 2 54.268218 0.000000 39112.288350 39166.556568 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 6.6151319 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0452957 :NTO002: TOTAL CHARGE IN SPHERE 2 = 31.6457866 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 120.00000 119.99730 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 6.6180381 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0446864 :OTO002: TOTAL CHARGE IN SPHERE 2 = 31.6462945 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 120.00000 120.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0006930 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0004466 :DIS : CHARGE DISTANCE ( 0.0006930 for atom 1 spin 1) 0.0005698 :BIG check (qbig,qrms,qtot) 0.231D-03 0.412D-03 0.570D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 8.77639 DISTAN 0.0001187 :CHARG: CLM CHARGE TOTAL 3.20592 DISTAN 0.0001505 :REDuction and DMIX in Broyd: 1.0989 0.2000 :INFO : Dynamic rescale 0.404D+01 :INFO : Number of Memory Steps 8 Skipping 299 :INFO : Reduction 4.8643 Expected 0.9980 Next 0.1549 All 5.4358 :INFO : Bounds 0.501D-01 0.200D+00 0.646D+00 0.501D-01 :DIRM : MEMORY 8/8 RESCALE 4.036 RED 4.864 PRED 0.998 NEXT 0.155 :INFO : DMIXM and Projections 0.501D-01 0.155D+00 :DIRP : |BROYD|= 0.183D-03 |PRATT|= 0.138D-03 ANGLE= 44.4 DEGREES :DIRB : |BROYD|= 0.907D-03 |PRATT|= 0.468D-03 ANGLE= 41.6 DEGREES MSEC1 MIXING SCHEME WITH 0.050 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 6.6180400 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0446955 :CTO002: TOTAL CHARGE IN SPHERE 2 = 31.6462845 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 120.00000 120.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14812.662469 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 371.645 0.000 0.000 371.645 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 371.645 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 371.645000000 partial forces ------- FeSe.scf0 -------- --------- :ITE824:824. ITERATION --------- :NATO : 2 INDEPENDEND AND 4 TOTAL ATOMS IN UNITCELL SUBSTANCE: FeSe LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.12881 7.12881 10.43450 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 530.28024 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 80 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.31308E+00 :EFG001: EFG = 0.42754 *10**21 V / m**2 V20 TOT/SRF= 0.37026 -0.05173 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.21377 0.00000 0.00000 -0.21377 0.00000 0.00000 0.00000 -0.21377 0.00000 0.00000 -0.21377 0.00000 0.00000 0.00000 0.42754 0.00000 0.00000 0.42754 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 Se VCOUL-ZERO = 0.13076E+00 :EFG002: EFG = -4.11992 *10**21 V / m**2 V20 TOT/SRF= -3.56796 0.01034 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 2.05996 0.00000 0.00000 2.05996 0.00000 0.00000 0.00000 2.05996 0.00000 0.00000 2.05996 0.00000 0.00000 0.00000 -4.11992 0.00000 0.00000 -4.11992 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 1791.322 0.000 0.000 1791.322 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.5512313E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.5512313E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4440743E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4440743E-03 :DEN : DENSITY INTEGRALS = -6223.971887 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.65988 0.65263 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.42763 -0.65988 -0.76775 v5,v5c,v5x 0.17334 0.65263 -0.47928 :VZERY:v0,v0c,v0x -0.69294 0.00000 -0.69294 v5,v5c,v5x -0.69294 0.00000 -0.69294 :VZERX:v0,v0c,v0x 0.07551 0.75344 -0.67794 v5,v5c,v5x 0.07551 0.75344 -0.67794 ------- FeSe.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5675 E(BOTTOM)= -3.605 E(TOP)= -3.530 LOCAL ORBITAL :E2_0001: E( 2)= 0.2350 E(BOTTOM)= -0.010 E(TOP)= 0.480 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Se :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= 0.3000 APW+lo :E2_0002: E( 2)= -3.1250 E(BOTTOM)= -3.160 E(TOP)= -3.090 LOCAL ORBITAL :E0_0002: E( 0)= -1.0100 E(BOTTOM)= -1.550 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 551LOs: 54 RKM= 7.99 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5713470 -3.5713470 -3.5628759 -3.5628759 -3.5592708 :EIG00006: -3.5573902 -3.1217861 -3.1217265 -3.1212724 -3.1212514 :EIG00011: -3.1208704 -3.1208704 -3.1208226 -3.1208226 -3.1201631 :EIG00016: -3.1201198 -0.6606534 -0.5692371 -0.0391661 0.0780498 :EIG00021: 0.0947810 0.0947810 0.1504238 0.1593250 0.1593250 :EIG00026: 0.2837475 0.2866551 0.3284666 0.3442925 0.3442925 :EIG00031: 0.3775444 0.4276359 0.5278381 0.5278381 0.5881738 :EIG00036: 0.7358873 0.7980260 0.8920892 0.8920892 0.9150171 :EIG00041: 1.2868130 1.3449281 1.3578371 1.3700578 1.3755301 :EIG00046: 1.3789367 1.3789367 1.4300730 1.4678624 1.4678624 :EIG00051: 1.5871762 1.5871762 1.6774166 1.7094490 1.8902649 :EIG00056: 1.9661870 ******************************************************** :KPT : NUMBER OF K-POINTS: 819 ------- FeSe.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00022: 22 0.082089 0.146875 2.00000000 :BAN00023: 23 0.100442 0.157741 2.00000000 :BAN00024: 24 0.121215 0.179298 2.00000000 :BAN00025: 25 0.156419 0.239937 2.00000000 :BAN00026: 26 0.201332 0.287541 2.00000000 :BAN00027: 27 0.222331 0.300079 2.00000000 :BAN00028: 28 0.224524 0.328467 2.00000000 :BAN00029: 29 0.268182 0.358229 1.92524715 :BAN00030: 30 0.268182 0.358229 1.86106173 :BAN00031: 31 0.305664 0.453907 0.11778632 :BAN00032: 32 0.305929 0.455142 0.09590910 :BAN00033: 33 0.392323 0.527838 0.00000000 :BAN00034: 34 0.392323 0.527838 0.00000000 :BAN00035: 35 0.588174 0.851676 0.00000000 :BAN00036: 36 0.695066 0.862334 0.00000000 :BAN00037: 37 0.771355 0.970667 0.00000000 Energy to separate low and high energystates: -0.08917 :NLDA : NUMBER OF ELECTRONS = 60.000 :FLDA : F E R M I - ENERGY = 0.82887 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 60.000 :FER : F E R M I - ENERGY = 0.42214 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.046210 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3852 6.4398 6.1770 0.0345 2.1286 4.3112 0.0000 1.3615 1.2246 1.2416 2.3493 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0625 -0.6212 6.0476 -3.5344 0.0564 -0.6157 0.0065 -0.7518 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3227 0.0521 0.3922 0.1028 6.1206 0.2523 0.0281 0.1457 :VZZ001: EFG INSIDE SPHERE 1 = 0.575500 UP TO R = 2.38000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.646202 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.4031 2.186710.0434 0.0107 0.7441 1.4426 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: 1.2990 -0.5904 0.0147 -0.6847 9.9819 -3.1210 0.0002 -2.7264 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.1041 0.0794 2.1719 0.1000 0.0615 0.2122 0.0105 0.2511 :VZZ002: EFG INSIDE SPHERE 2 = -4.140747 UP TO R = 2.11000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 60.000000 :SUM : SUM OF EIGENVALUES = -103.135931911 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 76.9896361933 = 26.1540580096 sum_i Sigma_oo(i)*n(i)/2= 81.7917613505 *n/2= 81.80371237 :EORB -0.707656207626 ------- FeSe.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.460535386 Ry :2S 001: 2S -59.385517893 Ry :2PP001: 2P* -51.087588862 Ry :2P 001: 2P -50.170179118 Ry :3S 001: 3S -6.057531162 Ry 2.ATOM Se 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 1419.693 0.000 0.000 -1419.693 :1S 002: 1S -918.025016025 Ry :2S 002: 2S -117.290821801 Ry :2PP002: 2P* -105.138384610 Ry :2P 002: 2P -102.069007584 Ry :3S 002: 3S -14.904239618 Ry :3PP002: 3P* -10.748944103 Ry :3P 002: 3P -10.317397417 Ry ------- FeSe.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.824811 0.000000 14883.054722 14888.879533 :RTO002: 2 54.268300 0.000000 39112.288349 39166.556649 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 6.6151336 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0452769 :NTO002: TOTAL CHARGE IN SPHERE 2 = 31.6458046 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 120.00000 119.99730 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 6.6180400 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0446955 :OTO002: TOTAL CHARGE IN SPHERE 2 = 31.6462845 :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 = 0.0004223 :DIS : CHARGE DISTANCE ( 0.0006573 for atom 1 spin 1) 0.0005398 :BIG check (qbig,qrms,qtot) 0.219D-03 0.391D-03 0.540D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 8.77636 DISTAN 0.0001113 :CHARG: CLM CHARGE TOTAL 3.20592 DISTAN 0.0001376 :REDuction and DMIX in Broyd: 1.0989 0.2000 :INFO : Dynamic rescale 0.394D+01 :INFO : Number of Memory Steps 8 Skipping 300 :INFO : Reduction 0.9261 Expected 0.1549 Next 0.1641 All 0.9164 :INFO : Bounds 0.547D-01 0.200D+00 0.609D+00 0.547D-01 :DIRM : MEMORY 8/8 RESCALE 3.940 RED 0.926 PRED 0.155 NEXT 0.164 :INFO : DMIXM and Projections 0.547D-01 0.164D+00 :DIRP : |BROYD|= 0.110D-03 |PRATT|= 0.138D-03 ANGLE= 142.1 DEGREES :DIRB : |BROYD|= 0.411D-03 |PRATT|= 0.467D-03 ANGLE= 143.3 DEGREES MSEC1 MIXING SCHEME WITH 0.055 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 6.6180101 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0446936 :CTO002: TOTAL CHARGE IN SPHERE 2 = 31.6463013 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 120.00000 120.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14812.662466 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 371.629 0.000 0.000 371.629 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 371.629 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 371.629000000 partial forces ------- FeSe.scf0 -------- --------- :ITE825:825. ITERATION --------- :NATO : 2 INDEPENDEND AND 4 TOTAL ATOMS IN UNITCELL SUBSTANCE: FeSe LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.12881 7.12881 10.43450 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 530.28024 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 80 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.31308E+00 :EFG001: EFG = 0.42658 *10**21 V / m**2 V20 TOT/SRF= 0.36943 -0.05173 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.21329 0.00000 0.00000 -0.21329 0.00000 0.00000 0.00000 -0.21329 0.00000 0.00000 -0.21329 0.00000 0.00000 0.00000 0.42658 0.00000 0.00000 0.42658 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 Se VCOUL-ZERO = 0.13077E+00 :EFG002: EFG = -4.11952 *10**21 V / m**2 V20 TOT/SRF= -3.56761 0.01034 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 2.05976 0.00000 0.00000 2.05976 0.00000 0.00000 0.00000 2.05976 0.00000 0.00000 2.05976 0.00000 0.00000 0.00000 -4.11952 0.00000 0.00000 -4.11952 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 1791.168 0.000 0.000 1791.168 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.5512793E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.5512793E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4440835E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4440835E-03 :DEN : DENSITY INTEGRALS = -6223.972579 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.65989 0.65263 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.42764 -0.65989 -0.76775 v5,v5c,v5x 0.17334 0.65263 -0.47928 :VZERY:v0,v0c,v0x -0.69294 0.00000 -0.69294 v5,v5c,v5x -0.69294 0.00000 -0.69294 :VZERX:v0,v0c,v0x 0.07550 0.75344 -0.67794 v5,v5c,v5x 0.07550 0.75344 -0.67794 ------- FeSe.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5675 E(BOTTOM)= -3.605 E(TOP)= -3.530 LOCAL ORBITAL :E2_0001: E( 2)= 0.2350 E(BOTTOM)= -0.010 E(TOP)= 0.480 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Se :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= 0.3000 APW+lo :E2_0002: E( 2)= -3.1250 E(BOTTOM)= -3.160 E(TOP)= -3.090 LOCAL ORBITAL :E0_0002: E( 0)= -1.0100 E(BOTTOM)= -1.550 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 551LOs: 54 RKM= 7.99 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5713449 -3.5713449 -3.5628737 -3.5628737 -3.5592653 :EIG00006: -3.5573847 -3.1217774 -3.1217179 -3.1212638 -3.1212427 :EIG00011: -3.1208618 -3.1208618 -3.1208140 -3.1208140 -3.1201545 :EIG00016: -3.1201112 -0.6606500 -0.5692328 -0.0391649 0.0780508 :EIG00021: 0.0947837 0.0947837 0.1504236 0.1593277 0.1593277 :EIG00026: 0.2837506 0.2866581 0.3284680 0.3442953 0.3442953 :EIG00031: 0.3775449 0.4276379 0.5278419 0.5278419 0.5881750 :EIG00036: 0.7358891 0.7980269 0.8920891 0.8920891 0.9150182 :EIG00041: 1.2868144 1.3449273 1.3578390 1.3700590 1.3755295 :EIG00046: 1.3789360 1.3789360 1.4300741 1.4678637 1.4678637 :EIG00051: 1.5871778 1.5871778 1.6774169 1.7094505 1.8902667 :EIG00056: 1.9661872 ******************************************************** :KPT : NUMBER OF K-POINTS: 819 ------- FeSe.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00022: 22 0.082092 0.146877 2.00000000 :BAN00023: 23 0.100443 0.157741 2.00000000 :BAN00024: 24 0.121218 0.179301 2.00000000 :BAN00025: 25 0.156419 0.239937 2.00000000 :BAN00026: 26 0.201333 0.287544 2.00000000 :BAN00027: 27 0.222332 0.300082 2.00000000 :BAN00028: 28 0.224525 0.328468 2.00000000 :BAN00029: 29 0.268185 0.358232 1.92524489 :BAN00030: 30 0.268185 0.358232 1.86106176 :BAN00031: 31 0.305668 0.453910 0.11778438 :BAN00032: 32 0.305933 0.455145 0.09590898 :BAN00033: 33 0.392325 0.527842 0.00000000 :BAN00034: 34 0.392325 0.527842 0.00000000 :BAN00035: 35 0.588175 0.851678 0.00000000 :BAN00036: 36 0.695068 0.862334 0.00000000 :BAN00037: 37 0.771355 0.970668 0.00000000 Energy to separate low and high energystates: -0.08916 :NLDA : NUMBER OF ELECTRONS = 60.000 :FLDA : F E R M I - ENERGY = 0.82887 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 60.000 :FER : F E R M I - ENERGY = 0.42214 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.046210 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3852 6.4398 6.1770 0.0345 2.1286 4.3112 0.0000 1.3615 1.2246 1.2416 2.3493 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0625 -0.6212 6.0476 -3.5344 0.0564 -0.6157 0.0065 -0.7518 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3227 0.0521 0.3922 0.1028 6.1206 0.2523 0.0281 0.1457 :VZZ001: EFG INSIDE SPHERE 1 = 0.576507 UP TO R = 2.38000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.646191 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.4031 2.186610.0434 0.0107 0.7441 1.4425 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: 1.2990 -0.5904 0.0147 -0.6847 9.9819 -3.1210 0.0002 -2.7264 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.1041 0.0794 2.1719 0.1000 0.0615 0.2122 0.0105 0.2511 :VZZ002: EFG INSIDE SPHERE 2 = -4.140746 UP TO R = 2.11000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 60.000000 :SUM : SUM OF EIGENVALUES = -103.135657090 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 76.9896361933 = 26.1540580096 sum_i Sigma_oo(i)*n(i)/2= 81.7917613505 *n/2= 81.80371237 :EORB -0.707656207626 ------- FeSe.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.460530327 Ry :2S 001: 2S -59.385511271 Ry :2PP001: 2P* -51.087582363 Ry :2P 001: 2P -50.170172609 Ry :3S 001: 3S -6.057527552 Ry 2.ATOM Se 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 1419.606 0.000 0.000 -1419.606 :1S 002: 1S -918.025009171 Ry :2S 002: 2S -117.290814845 Ry :2PP002: 2P* -105.138377742 Ry :2P 002: 2P -102.069000703 Ry :3S 002: 3S -14.904230785 Ry :3PP002: 3P* -10.748935302 Ry :3P 002: 3P -10.317388595 Ry ------- FeSe.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.824846 0.000000 14883.054629 14888.879474 :RTO002: 2 54.268150 0.000000 39112.288375 39166.556526 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 6.6151556 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0452772 :NTO002: TOTAL CHARGE IN SPHERE 2 = 31.6457933 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 120.00000 119.99730 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 6.6180101 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0446936 :OTO002: TOTAL CHARGE IN SPHERE 2 = 31.6463013 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 120.00000 120.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0006786 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0004462 :DIS : CHARGE DISTANCE ( 0.0006786 for atom 1 spin 1) 0.0005624 :BIG check (qbig,qrms,qtot) 0.226D-03 0.406D-03 0.562D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 8.77640 DISTAN 0.0001164 :CHARG: CLM CHARGE TOTAL 3.20592 DISTAN 0.0001448 :REDuction and DMIX in Broyd: 1.0989 0.2000 :INFO : Dynamic rescale 0.385D+01 :INFO : Number of Memory Steps 8 Skipping 301 :INFO : Reduction 1.0491 Expected 0.1641 Next 0.1317 All 1.0518 :INFO : Bounds 0.520D-01 0.200D+00 0.759D+00 0.520D-01 :DIRM : MEMORY 8/8 RESCALE 3.853 RED 1.049 PRED 0.164 NEXT 0.132 :INFO : DMIXM and Projections 0.520D-01 0.132D+00 :DIRP : |BROYD|= 0.524D-03 |PRATT|= 0.134D-03 ANGLE= 147.5 DEGREES :DIRB : |BROYD|= 0.184D-02 |PRATT|= 0.466D-03 ANGLE= 145.7 DEGREES MSEC1 MIXING SCHEME WITH 0.052 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 6.6178602 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0446759 :CTO002: TOTAL CHARGE IN SPHERE 2 = 31.6463941 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 120.00000 120.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14812.662465 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 371.562 0.000 0.000 371.562 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 371.562 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 371.562000000 partial forces ------- FeSe.scf0 -------- --------- :ITE826:826. ITERATION --------- :NATO : 2 INDEPENDEND AND 4 TOTAL ATOMS IN UNITCELL SUBSTANCE: FeSe LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.12881 7.12881 10.43450 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 530.28024 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 80 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.31305E+00 :EFG001: EFG = 0.42018 *10**21 V / m**2 V20 TOT/SRF= 0.36389 -0.05177 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.21009 0.00000 0.00000 -0.21009 0.00000 0.00000 0.00000 -0.21009 0.00000 0.00000 -0.21009 0.00000 0.00000 0.00000 0.42018 0.00000 0.00000 0.42018 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 Se VCOUL-ZERO = 0.13078E+00 :EFG002: EFG = -4.11861 *10**21 V / m**2 V20 TOT/SRF= -3.56682 0.01033 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 2.05930 0.00000 0.00000 2.05930 0.00000 0.00000 0.00000 2.05930 0.00000 0.00000 2.05930 0.00000 0.00000 0.00000 -4.11861 0.00000 0.00000 -4.11861 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 1790.725 0.000 0.000 1790.725 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.5515372E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.5515372E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4441217E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4441217E-03 :DEN : DENSITY INTEGRALS = -6223.975374 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.65993 0.65264 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.42766 -0.65993 -0.76773 v5,v5c,v5x 0.17335 0.65264 -0.47929 :VZERY:v0,v0c,v0x -0.69294 0.00000 -0.69294 v5,v5c,v5x -0.69294 0.00000 -0.69294 :VZERX:v0,v0c,v0x 0.07550 0.75343 -0.67793 v5,v5c,v5x 0.07550 0.75343 -0.67793 ------- FeSe.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5675 E(BOTTOM)= -3.605 E(TOP)= -3.530 LOCAL ORBITAL :E2_0001: E( 2)= 0.2350 E(BOTTOM)= -0.010 E(TOP)= 0.480 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Se :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= 0.3000 APW+lo :E2_0002: E( 2)= -3.1250 E(BOTTOM)= -3.160 E(TOP)= -3.090 LOCAL ORBITAL :E0_0002: E( 0)= -1.0100 E(BOTTOM)= -1.550 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 551LOs: 54 RKM= 7.99 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5713533 -3.5713533 -3.5628820 -3.5628820 -3.5592489 :EIG00006: -3.5573683 -3.1217297 -3.1216702 -3.1212161 -3.1211950 :EIG00011: -3.1208140 -3.1208140 -3.1207662 -3.1207662 -3.1201068 :EIG00016: -3.1200635 -0.6606324 -0.5692104 -0.0391603 0.0780464 :EIG00021: 0.0947899 0.0947899 0.1504064 0.1593380 0.1593380 :EIG00026: 0.2837567 0.2866666 0.3284565 0.3442988 0.3442988 :EIG00031: 0.3775287 0.4276491 0.5278572 0.5278572 0.5881798 :EIG00036: 0.7358908 0.7980293 0.8920861 0.8920861 0.9150239 :EIG00041: 1.2868233 1.3449242 1.3578490 1.3700646 1.3755261 :EIG00046: 1.3789277 1.3789277 1.4300792 1.4678714 1.4678714 :EIG00051: 1.5871875 1.5871875 1.6774172 1.7094565 1.8902751 :EIG00056: 1.9661838 ******************************************************** :KPT : NUMBER OF K-POINTS: 819 ------- FeSe.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00022: 22 0.082099 0.146886 2.00000000 :BAN00023: 23 0.100444 0.157725 2.00000000 :BAN00024: 24 0.121221 0.179310 2.00000000 :BAN00025: 25 0.156403 0.239927 2.00000000 :BAN00026: 26 0.201331 0.287550 2.00000000 :BAN00027: 27 0.222323 0.300091 2.00000000 :BAN00028: 28 0.224522 0.328457 2.00000000 :BAN00029: 29 0.268185 0.358235 1.92522861 :BAN00030: 30 0.268185 0.358235 1.86108511 :BAN00031: 31 0.305671 0.453918 0.11777630 :BAN00032: 32 0.305936 0.455154 0.09590998 :BAN00033: 33 0.392323 0.527857 0.00000000 :BAN00034: 34 0.392323 0.527857 0.00000000 :BAN00035: 35 0.588180 0.851683 0.00000000 :BAN00036: 36 0.695073 0.862336 0.00000000 :BAN00037: 37 0.771354 0.970670 0.00000000 Energy to separate low and high energystates: -0.08916 :NLDA : NUMBER OF ELECTRONS = 60.000 :FLDA : F E R M I - ENERGY = 0.82887 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 60.000 :FER : F E R M I - ENERGY = 0.42214 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.046298 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3852 6.4398 6.1771 0.0345 2.1286 4.3112 0.0000 1.3614 1.2247 1.2417 2.3492 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0625 -0.6212 6.0476 -3.5344 0.0564 -0.6157 0.0065 -0.7518 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3227 0.0521 0.3922 0.1028 6.1206 0.2523 0.0281 0.1457 :VZZ001: EFG INSIDE SPHERE 1 = 0.583457 UP TO R = 2.38000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.646088 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.4031 2.186610.0434 0.0107 0.7441 1.4425 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: 1.2990 -0.5904 0.0147 -0.6847 9.9819 -3.1209 0.0002 -2.7263 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.1041 0.0795 2.1718 0.1000 0.0615 0.2122 0.0105 0.2511 :VZZ002: EFG INSIDE SPHERE 2 = -4.139932 UP TO R = 2.11000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 60.000000 :SUM : SUM OF EIGENVALUES = -103.134575407 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 76.9896361933 = 26.1540580096 sum_i Sigma_oo(i)*n(i)/2= 81.7917613505 *n/2= 81.80371237 :EORB -0.707656207626 ------- FeSe.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.460530370 Ry :2S 001: 2S -59.385501400 Ry :2PP001: 2P* -51.087573453 Ry :2P 001: 2P -50.170163616 Ry :3S 001: 3S -6.057526294 Ry 2.ATOM Se 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 1419.359 0.000 0.000 -1419.359 :1S 002: 1S -918.024971078 Ry :2S 002: 2S -117.290776486 Ry :2PP002: 2P* -105.138339833 Ry :2P 002: 2P -102.068962734 Ry :3S 002: 3S -14.904181797 Ry :3PP002: 3P* -10.748886481 Ry :3P 002: 3P -10.317339646 Ry ------- FeSe.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.825090 0.000000 14883.054289 14888.879379 :RTO002: 2 54.267377 0.000000 39112.288522 39166.555899 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 6.6151865 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0453646 :NTO002: TOTAL CHARGE IN SPHERE 2 = 31.6456905 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 120.00000 119.99730 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 6.6178602 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0446759 :OTO002: TOTAL CHARGE IN SPHERE 2 = 31.6463941 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 120.00000 120.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0007886 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0006157 :DIS : CHARGE DISTANCE ( 0.0007886 for atom 1 spin 1) 0.0007021 :BIG check (qbig,qrms,qtot) 0.263D-03 0.500D-03 0.702D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 8.77658 DISTAN 0.0001466 :CHARG: CLM CHARGE TOTAL 3.20592 DISTAN 0.0001794 :REDuction and DMIX in Broyd: 1.0986 0.2000 :INFO : Dynamic rescale 0.377D+01 :INFO : Number of Memory Steps 8 Skipping 302 :INFO : Reduction 1.2490 Expected 0.1317 Next 0.1068 All 1.2403 :INFO : Bounds 0.419D-01 0.200D+00 0.936D+00 0.419D-01 :DIRM : MEMORY 8/8 RESCALE 3.768 RED 1.249 PRED 0.132 NEXT 0.107 :INFO : DMIXM and Projections 0.419D-01 0.107D+00 :DIRP : |BROYD|= 0.426D-04 |PRATT|= 0.133D-03 ANGLE= 158.4 DEGREES :DIRB : |BROYD|= 0.154D-03 |PRATT|= 0.465D-03 ANGLE= 157.0 DEGREES MSEC1 MIXING SCHEME WITH 0.042 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 6.6178569 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0446726 :CTO002: TOTAL CHARGE IN SPHERE 2 = 31.6463990 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 120.00000 120.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14812.662482 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 371.366 0.000 0.000 371.366 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 0.000 371.366 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 371.366000000 partial forces ------- FeSe.scf0 -------- --------- :ITE827:827. ITERATION --------- :NATO : 2 INDEPENDEND AND 4 TOTAL ATOMS IN UNITCELL SUBSTANCE: FeSe LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.12881 7.12881 10.43450 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 530.28024 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 80 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.31305E+00 :EFG001: EFG = 0.41929 *10**21 V / m**2 V20 TOT/SRF= 0.36312 -0.05178 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.20965 0.00000 0.00000 -0.20965 0.00000 0.00000 0.00000 -0.20965 0.00000 0.00000 -0.20965 0.00000 0.00000 0.00000 0.41929 0.00000 0.00000 0.41929 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 Se VCOUL-ZERO = 0.13078E+00 :EFG002: EFG = -4.11873 *10**21 V / m**2 V20 TOT/SRF= -3.56692 0.01033 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 2.05936 0.00000 0.00000 2.05936 0.00000 0.00000 0.00000 2.05936 0.00000 0.00000 2.05936 0.00000 0.00000 0.00000 -4.11873 0.00000 0.00000 -4.11873 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 1790.866 0.000 0.000 1790.866 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.5515587E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.5515587E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4441248E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4441248E-03 :DEN : DENSITY INTEGRALS = -6223.975541 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.65993 0.65264 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.42766 -0.65993 -0.76773 v5,v5c,v5x 0.17335 0.65264 -0.47929 :VZERY:v0,v0c,v0x -0.69294 0.00000 -0.69294 v5,v5c,v5x -0.69294 0.00000 -0.69294 :VZERX:v0,v0c,v0x 0.07549 0.75342 -0.67793 v5,v5c,v5x 0.07549 0.75342 -0.67793 ------- FeSe.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5675 E(BOTTOM)= -3.605 E(TOP)= -3.530 LOCAL ORBITAL :E2_0001: E( 2)= 0.2350 E(BOTTOM)= -0.010 E(TOP)= 0.480 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Se :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= 0.3000 APW+lo :E2_0002: E( 2)= -3.1250 E(BOTTOM)= -3.160 E(TOP)= -3.090 LOCAL ORBITAL :E0_0002: E( 0)= -1.0100 E(BOTTOM)= -1.550 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 551LOs: 54 RKM= 7.99 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5713558 -3.5713558 -3.5628845 -3.5628845 -3.5592478 :EIG00006: -3.5573672 -3.1217265 -3.1216670 -3.1212129 -3.1211918 :EIG00011: -3.1208107 -3.1208107 -3.1207629 -3.1207629 -3.1201035 :EIG00016: -3.1200602 -0.6606319 -0.5692095 -0.0391603 0.0780444 :EIG00021: 0.0947893 0.0947893 0.1504025 0.1593379 0.1593379 :EIG00026: 0.2837566 0.2866670 0.3284533 0.3442982 0.3442982 :EIG00031: 0.3775252 0.4276506 0.5278581 0.5278581 0.5881794 :EIG00036: 0.7358896 0.7980295 0.8920853 0.8920853 0.9150244 :EIG00041: 1.2868248 1.3449247 1.3578498 1.3700652 1.3755262 :EIG00046: 1.3789258 1.3789258 1.4300791 1.4678726 1.4678726 :EIG00051: 1.5871889 1.5871889 1.6774171 1.7094565 1.8902752 :EIG00056: 1.9661833 ******************************************************** :KPT : NUMBER OF K-POINTS: 819 ------- FeSe.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00022: 22 0.082098 0.146885 2.00000000 :BAN00023: 23 0.100443 0.157721 2.00000000 :BAN00024: 24 0.121220 0.179310 2.00000000 :BAN00025: 25 0.156399 0.239924 2.00000000 :BAN00026: 26 0.201329 0.287550 2.00000000 :BAN00027: 27 0.222320 0.300092 2.00000000 :BAN00028: 28 0.224521 0.328453 2.00000000 :BAN00029: 29 0.268184 0.358234 1.92522598 :BAN00030: 30 0.268184 0.358234 1.86108912 :BAN00031: 31 0.305670 0.453918 0.11777483 :BAN00032: 32 0.305935 0.455154 0.09591007 :BAN00033: 33 0.392322 0.527858 0.00000000 :BAN00034: 34 0.392322 0.527858 0.00000000 :BAN00035: 35 0.588179 0.851683 0.00000000 :BAN00036: 36 0.695073 0.862337 0.00000000 :BAN00037: 37 0.771354 0.970669 0.00000000 Energy to separate low and high energystates: -0.08916 :NLDA : NUMBER OF ELECTRONS = 60.000 :FLDA : F E R M I - ENERGY = 0.82887 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 60.000 :FER : F E R M I - ENERGY = 0.42214 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.046313 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3852 6.4398 6.1771 0.0345 2.1286 4.3112 0.0000 1.3614 1.2247 1.2417 2.3492 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0625 -0.6212 6.0476 -3.5344 0.0564 -0.6157 0.0065 -0.7518 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3227 0.0521 0.3922 0.1028 6.1206 0.2523 0.0281 0.1457 :VZZ001: EFG INSIDE SPHERE 1 = 0.584452 UP TO R = 2.38000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.646076 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.4031 2.186510.0434 0.0107 0.7441 1.4425 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: 1.2990 -0.5904 0.0147 -0.6847 9.9819 -3.1209 0.0002 -2.7263 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.1041 0.0795 2.1718 0.1000 0.0616 0.2122 0.0105 0.2511 :VZZ002: EFG INSIDE SPHERE 2 = -4.139718 UP TO R = 2.11000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 60.000000 :SUM : SUM OF EIGENVALUES = -103.134547411 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 76.9896361933 = 26.1540580096 sum_i Sigma_oo(i)*n(i)/2= 81.7917613505 *n/2= 81.80371237 :EORB -0.707656207626 ------- FeSe.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.460529086 Ry :2S 001: 2S -59.385499945 Ry :2PP001: 2P* -51.087571968 Ry :2P 001: 2P -50.170162135 Ry :3S 001: 3S -6.057527433 Ry 2.ATOM Se 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 1419.441 0.000 0.000 -1419.441 :1S 002: 1S -918.024967990 Ry :2S 002: 2S -117.290773524 Ry :2PP002: 2P* -105.138336871 Ry :2P 002: 2P -102.068959771 Ry :3S 002: 3S -14.904178515 Ry :3PP002: 3P* -10.748883207 Ry :3P 002: 3P -10.317336370 Ry ------- FeSe.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.825124 0.000000 14883.054241 14888.879365 :RTO002: 2 54.267355 0.000000 39112.288513 39166.555868 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 6.6151787 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0453802 :NTO002: TOTAL CHARGE IN SPHERE 2 = 31.6456787 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 120.00000 119.99730 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 6.6178569 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0446726 :OTO002: TOTAL CHARGE IN SPHERE 2 = 31.6463990 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 120.00000 120.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0008053 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0006303 :DIS : CHARGE DISTANCE ( 0.0008053 for atom 1 spin 1) 0.0007178 :BIG check (qbig,qrms,qtot) 0.268D-03 0.511D-03 0.718D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 8.77660 DISTAN 0.0001496 :CHARG: CLM CHARGE TOTAL 3.20592 DISTAN 0.0001829 :REDuction and DMIX in Broyd: 1.0986 0.2000 :INFO : Dynamic rescale 0.369D+01 :INFO : Number of Memory Steps 8 Skipping 303 :INFO : Reduction 1.0200 Expected 0.1068 Next 0.0421 All 1.0196 :INFO : Bounds 0.411D-01 0.200D+00 0.237D+01 0.411D-01 :DIRM : MEMORY 8/8 RESCALE 3.688 RED 1.020 PRED 0.107 NEXT 0.042 :INFO : DMIXM and Projections 0.411D-01 0.421D-01 :DIRP : |BROYD|= 0.116D-02 |PRATT|= 0.131D-03 ANGLE= 23.5 DEGREES :DIRB : |BROYD|= 0.452D-02 |PRATT|= 0.464D-03 ANGLE= 25.8 DEGREES MSEC1 MIXING SCHEME WITH 0.041 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 6.6179819 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0447488 :CTO002: TOTAL CHARGE IN SPHERE 2 = 31.6462602 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 120.00000 120.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14812.662485 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 371.425 0.000 0.000 371.425 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 371.425 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 371.425000000 partial forces ------- FeSe.scf0 -------- --------- :ITE828:828. ITERATION --------- :NATO : 2 INDEPENDEND AND 4 TOTAL ATOMS IN UNITCELL SUBSTANCE: FeSe LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.12881 7.12881 10.43450 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 530.28024 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 80 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.31316E+00 :EFG001: EFG = 0.44064 *10**21 V / m**2 V20 TOT/SRF= 0.38161 -0.05159 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.22032 0.00000 0.00000 -0.22032 0.00000 0.00000 0.00000 -0.22032 0.00000 0.00000 -0.22032 0.00000 0.00000 0.00000 0.44064 0.00000 0.00000 0.44064 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 Se VCOUL-ZERO = 0.13075E+00 :EFG002: EFG = -4.11748 *10**21 V / m**2 V20 TOT/SRF= -3.56584 0.01034 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 2.05874 0.00000 0.00000 2.05874 0.00000 0.00000 0.00000 2.05874 0.00000 0.00000 2.05874 0.00000 0.00000 0.00000 -4.11748 0.00000 0.00000 -4.11748 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 1788.126 0.000 0.000 1788.126 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.5509778E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.5509778E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4440307E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4440307E-03 :DEN : DENSITY INTEGRALS = -6223.969870 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.65975 0.65253 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.42753 -0.65975 -0.76778 v5,v5c,v5x 0.17327 0.65253 -0.47927 :VZERY:v0,v0c,v0x -0.69294 0.00000 -0.69294 v5,v5c,v5x -0.69294 0.00000 -0.69294 :VZERX:v0,v0c,v0x 0.07551 0.75345 -0.67794 v5,v5c,v5x 0.07551 0.75345 -0.67794 ------- FeSe.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5675 E(BOTTOM)= -3.605 E(TOP)= -3.530 LOCAL ORBITAL :E2_0001: E( 2)= 0.2350 E(BOTTOM)= -0.010 E(TOP)= 0.480 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Se :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= 0.3000 APW+lo :E2_0002: E( 2)= -3.1250 E(BOTTOM)= -3.160 E(TOP)= -3.090 LOCAL ORBITAL :E0_0002: E( 0)= -1.0100 E(BOTTOM)= -1.550 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 551LOs: 54 RKM= 7.99 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5713150 -3.5713150 -3.5628441 -3.5628441 -3.5592918 :EIG00006: -3.5574114 -3.1218121 -3.1217525 -3.1212985 -3.1212774 :EIG00011: -3.1208973 -3.1208973 -3.1208495 -3.1208495 -3.1201902 :EIG00016: -3.1201469 -0.6606497 -0.5692374 -0.0391629 0.0780827 :EIG00021: 0.0947946 0.0947946 0.1504801 0.1593328 0.1593328 :EIG00026: 0.2837466 0.2866447 0.3285116 0.3442994 0.3442994 :EIG00031: 0.3775919 0.4276138 0.5278257 0.5278257 0.5881843 :EIG00036: 0.7359072 0.7980226 0.8921026 0.8921026 0.9150096 :EIG00041: 1.2867875 1.3449137 1.3578283 1.3700482 1.3755238 :EIG00046: 1.3789693 1.3789693 1.4300800 1.4678438 1.4678438 :EIG00051: 1.5871537 1.5871537 1.6774174 1.7094510 1.8902689 :EIG00056: 1.9661899 ******************************************************** :KPT : NUMBER OF K-POINTS: 819 ------- FeSe.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00022: 22 0.082099 0.146887 2.00000000 :BAN00023: 23 0.100462 0.157795 2.00000000 :BAN00024: 24 0.121237 0.179311 2.00000000 :BAN00025: 25 0.156474 0.239976 2.00000000 :BAN00026: 26 0.201352 0.287540 2.00000000 :BAN00027: 27 0.222371 0.300063 2.00000000 :BAN00028: 28 0.224547 0.328512 2.00000000 :BAN00029: 29 0.268198 0.358239 1.92528308 :BAN00030: 30 0.268198 0.358239 1.86100490 :BAN00031: 31 0.305674 0.453904 0.11780741 :BAN00032: 32 0.305939 0.455139 0.09590461 :BAN00033: 33 0.392340 0.527826 0.00000000 :BAN00034: 34 0.392340 0.527826 0.00000000 :BAN00035: 35 0.588184 0.851689 0.00000000 :BAN00036: 36 0.695060 0.862327 0.00000000 :BAN00037: 37 0.771351 0.970675 0.00000000 Energy to separate low and high energystates: -0.08916 :NLDA : NUMBER OF ELECTRONS = 60.000 :FLDA : F E R M I - ENERGY = 0.82888 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 60.000 :FER : F E R M I - ENERGY = 0.42216 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.046015 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3851 6.4397 6.1769 0.0345 2.1286 4.3111 0.0000 1.3615 1.2244 1.2415 2.3494 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0625 -0.6212 6.0476 -3.5344 0.0564 -0.6157 0.0065 -0.7518 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3227 0.0521 0.3921 0.1028 6.1205 0.2523 0.0281 0.1457 :VZZ001: EFG INSIDE SPHERE 1 = 0.560846 UP TO R = 2.38000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.646333 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.4031 2.186810.0434 0.0107 0.7442 1.4426 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: 1.2990 -0.5904 0.0147 -0.6848 9.9819 -3.1210 0.0002 -2.7263 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.1040 0.0795 2.1721 0.1000 0.0615 0.2122 0.0105 0.2511 :VZZ002: EFG INSIDE SPHERE 2 = -4.143777 UP TO R = 2.11000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 60.000000 :SUM : SUM OF EIGENVALUES = -103.135918250 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 76.9896361933 = 26.1540580096 sum_i Sigma_oo(i)*n(i)/2= 81.7917613505 *n/2= 81.80371237 :EORB -0.707656207626 ------- FeSe.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.460588785 Ry :2S 001: 2S -59.385564849 Ry :2PP001: 2P* -51.087637598 Ry :2P 001: 2P -50.170227679 Ry :3S 001: 3S -6.057520660 Ry 2.ATOM Se 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 1417.836 0.000 0.000 -1417.836 :1S 002: 1S -918.025048681 Ry :2S 002: 2S -117.290851592 Ry :2PP002: 2P* -105.138414800 Ry :2P 002: 2P -102.069037718 Ry :3S 002: 3S -14.904266737 Ry :3PP002: 3P* -10.748971180 Ry :3P 002: 3P -10.317424432 Ry ------- FeSe.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.824290 0.000000 14883.055638 14888.879928 :RTO002: 2 54.268098 0.000000 39112.288687 39166.556785 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 6.6152611 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0450821 :NTO002: TOTAL CHARGE IN SPHERE 2 = 31.6459357 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 120.00000 119.99730 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 6.6179819 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0447488 :OTO002: TOTAL CHARGE IN SPHERE 2 = 31.6462602 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 120.00000 120.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0003737 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0002846 :DIS : CHARGE DISTANCE ( 0.0003737 for atom 1 spin 1) 0.0003291 :BIG check (qbig,qrms,qtot) 0.125D-03 0.235D-03 0.329D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 8.77612 DISTAN 0.0000727 :CHARG: CLM CHARGE TOTAL 3.20592 DISTAN 0.0000857 :REDuction and DMIX in Broyd: 1.0993 0.2000 :INFO : Dynamic rescale 0.361D+01 :INFO : Number of Memory Steps 8 Skipping 304 :INFO : Reduction 0.4775 Expected 0.0421 Next 0.0748 All 0.4702 :INFO : Bounds 0.822D-01 0.200D+00 0.134D+01 0.822D-01 :DIRM : MEMORY 8/8 RESCALE 3.605 RED 0.478 PRED 0.042 NEXT 0.075 :INFO : DMIXM and Projections 0.822D-01 0.748D-01 :DIRP : |BROYD|= 0.429D-03 |PRATT|= 0.124D-03 ANGLE= 22.9 DEGREES :DIRB : |BROYD|= 0.169D-02 |PRATT|= 0.436D-03 ANGLE= 25.5 DEGREES MSEC1 MIXING SCHEME WITH 0.082 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 6.6180352 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0447759 :CTO002: TOTAL CHARGE IN SPHERE 2 = 31.6462065 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 120.00000 120.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14812.662423 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 370.290 0.000 0.000 370.290 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 370.290 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 370.290000000 partial forces ------- FeSe.scf0 -------- --------- :ITE829:829. ITERATION --------- :NATO : 2 INDEPENDEND AND 4 TOTAL ATOMS IN UNITCELL SUBSTANCE: FeSe LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.12881 7.12881 10.43450 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 530.28024 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 80 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.31319E+00 :EFG001: EFG = 0.44811 *10**21 V / m**2 V20 TOT/SRF= 0.38807 -0.05154 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.22405 0.00000 0.00000 -0.22405 0.00000 0.00000 0.00000 -0.22405 0.00000 0.00000 -0.22405 0.00000 0.00000 0.00000 0.44811 0.00000 0.00000 0.44811 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 Se VCOUL-ZERO = 0.13074E+00 :EFG002: EFG = -4.11727 *10**21 V / m**2 V20 TOT/SRF= -3.56566 0.01034 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 2.05863 0.00000 0.00000 2.05863 0.00000 0.00000 0.00000 2.05863 0.00000 0.00000 2.05863 0.00000 0.00000 0.00000 -4.11727 0.00000 0.00000 -4.11727 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 1787.533 0.000 0.000 1787.533 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.5507566E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.5507566E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4440007E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4440007E-03 :DEN : DENSITY INTEGRALS = -6223.967584 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.65969 0.65250 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.42748 -0.65969 -0.76779 v5,v5c,v5x 0.17324 0.65250 -0.47926 :VZERY:v0,v0c,v0x -0.69294 0.00000 -0.69294 v5,v5c,v5x -0.69294 0.00000 -0.69294 :VZERX:v0,v0c,v0x 0.07552 0.75346 -0.67794 v5,v5c,v5x 0.07552 0.75346 -0.67794 ------- FeSe.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5675 E(BOTTOM)= -3.605 E(TOP)= -3.530 LOCAL ORBITAL :E2_0001: E( 2)= 0.2350 E(BOTTOM)= -0.010 E(TOP)= 0.480 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Se :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= 0.3000 APW+lo :E2_0002: E( 2)= -3.1250 E(BOTTOM)= -3.160 E(TOP)= -3.090 LOCAL ORBITAL :E0_0002: E( 0)= -1.0100 E(BOTTOM)= -1.550 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 551LOs: 54 RKM= 7.99 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5713047 -3.5713047 -3.5628340 -3.5628340 -3.5593106 :EIG00006: -3.5574303 -3.1218446 -3.1217850 -3.1213310 -3.1213099 :EIG00011: -3.1209301 -3.1209301 -3.1208824 -3.1208824 -3.1202232 :EIG00016: -3.1201799 -0.6606584 -0.5692496 -0.0391653 0.0780926 :EIG00021: 0.0947933 0.0947933 0.1505028 0.1593285 0.1593285 :EIG00026: 0.2837402 0.2866350 0.3285275 0.3442968 0.3442968 :EIG00031: 0.3776113 0.4276014 0.5278126 0.5278126 0.5881841 :EIG00036: 0.7359102 0.7980192 0.8921074 0.8921074 0.9150038 :EIG00041: 1.2867752 1.3449109 1.3578198 1.3700421 1.3755232 :EIG00046: 1.3789818 1.3789818 1.4300789 1.4678342 1.4678342 :EIG00051: 1.5871420 1.5871420 1.6774170 1.7094473 1.8902651 :EIG00056: 1.9661915 ******************************************************** :KPT : NUMBER OF K-POINTS: 819 ------- FeSe.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00022: 22 0.082097 0.146885 2.00000000 :BAN00023: 23 0.100466 0.157817 2.00000000 :BAN00024: 24 0.121239 0.179309 2.00000000 :BAN00025: 25 0.156496 0.239991 2.00000000 :BAN00026: 26 0.201357 0.287534 2.00000000 :BAN00027: 27 0.222384 0.300051 2.00000000 :BAN00028: 28 0.224553 0.328527 2.00000000 :BAN00029: 29 0.268199 0.358238 1.92530164 :BAN00030: 30 0.268199 0.358238 1.86097931 :BAN00031: 31 0.305672 0.453897 0.11781721 :BAN00032: 32 0.305937 0.455132 0.09590183 :BAN00033: 33 0.392343 0.527813 0.00000000 :BAN00034: 34 0.392343 0.527813 0.00000000 :BAN00035: 35 0.588184 0.851689 0.00000000 :BAN00036: 36 0.695054 0.862324 0.00000000 :BAN00037: 37 0.771350 0.970675 0.00000000 Energy to separate low and high energystates: -0.08917 :NLDA : NUMBER OF ELECTRONS = 60.000 :FLDA : F E R M I - ENERGY = 0.82889 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 60.000 :FER : F E R M I - ENERGY = 0.42216 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.045929 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3851 6.4397 6.1768 0.0345 2.1286 4.3111 0.0000 1.3616 1.2243 1.2415 2.3495 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0625 -0.6213 6.0476 -3.5344 0.0564 -0.6157 0.0065 -0.7518 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3227 0.0521 0.3921 0.1028 6.1204 0.2523 0.0281 0.1457 :VZZ001: EFG INSIDE SPHERE 1 = 0.552679 UP TO R = 2.38000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.646417 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.4031 2.186910.0434 0.0107 0.7442 1.4427 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: 1.2990 -0.5904 0.0147 -0.6848 9.9819 -3.1210 0.0002 -2.7264 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.1040 0.0795 2.1722 0.1000 0.0615 0.2122 0.0105 0.2511 :VZZ002: EFG INSIDE SPHERE 2 = -4.144993 UP TO R = 2.11000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 60.000000 :SUM : SUM OF EIGENVALUES = -103.136573747 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 76.9896361933 = 26.1540580096 sum_i Sigma_oo(i)*n(i)/2= 81.7917613505 *n/2= 81.80371237 :EORB -0.707656207626 ------- FeSe.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.460610033 Ry :2S 001: 2S -59.385589397 Ry :2PP001: 2P* -51.087662187 Ry :2P 001: 2P -50.170252258 Ry :3S 001: 3S -6.057522031 Ry 2.ATOM Se 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 1417.485 0.000 0.000 -1417.485 :1S 002: 1S -918.025079240 Ry :2S 002: 2S -117.290881130 Ry :2PP002: 2P* -105.138444282 Ry :2P 002: 2P -102.069067207 Ry :3S 002: 3S -14.904300266 Ry :3PP002: 3P* -10.749004612 Ry :3P 002: 3P -10.317457900 Ry ------- FeSe.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.824021 0.000000 14883.056083 14888.880103 :RTO002: 2 54.268447 0.000000 39112.288736 39166.557183 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 6.6152659 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0449961 :NTO002: TOTAL CHARGE IN SPHERE 2 = 31.6460193 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 120.00000 119.99730 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 6.6180352 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0447759 :OTO002: TOTAL CHARGE IN SPHERE 2 = 31.6462065 :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 = 0.0001652 :DIS : CHARGE DISTANCE ( 0.0002289 for atom 1 spin 1) 0.0001970 :BIG check (qbig,qrms,qtot) 0.763D-04 0.141D-03 0.197D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 8.77595 DISTAN 0.0000455 :CHARG: CLM CHARGE TOTAL 3.20592 DISTAN 0.0000508 :REDuction and DMIX in Broyd: 1.0996 0.2000 :INFO : Dynamic rescale 0.352D+01 :INFO : Number of Memory Steps 8 Skipping 305 :INFO : Reduction 0.6092 Expected 0.0748 Next 0.1142 All 0.5946 :INFO : Bounds 0.138D+00 0.200D+00 0.876D+00 0.138D+00 :DIRM : MEMORY 8/8 RESCALE 3.516 RED 0.609 PRED 0.075 NEXT 0.114 :INFO : DMIXM and Projections 0.138D+00 0.114D+00 :DIRP : |BROYD|= 0.128D-03 |PRATT|= 0.127D-03 ANGLE= 19.5 DEGREES :DIRB : |BROYD|= 0.457D-03 |PRATT|= 0.435D-03 ANGLE= 24.9 DEGREES MSEC1 MIXING SCHEME WITH 0.138 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 6.6180399 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0447870 :CTO002: TOTAL CHARGE IN SPHERE 2 = 31.6461931 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 120.00000 120.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14812.662406 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 370.048 0.000 0.000 370.048 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 370.048 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 370.048000000 partial forces ------- FeSe.scf0 -------- --------- :ITE830:830. ITERATION --------- :NATO : 2 INDEPENDEND AND 4 TOTAL ATOMS IN UNITCELL SUBSTANCE: FeSe LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.12881 7.12881 10.43450 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 530.28024 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 80 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.31320E+00 :EFG001: EFG = 0.45025 *10**21 V / m**2 V20 TOT/SRF= 0.38993 -0.05153 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.22512 0.00000 0.00000 -0.22512 0.00000 0.00000 0.00000 -0.22512 0.00000 0.00000 -0.22512 0.00000 0.00000 0.00000 0.45025 0.00000 0.00000 0.45025 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 Se VCOUL-ZERO = 0.13073E+00 :EFG002: EFG = -4.11706 *10**21 V / m**2 V20 TOT/SRF= -3.56548 0.01035 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 2.05853 0.00000 0.00000 2.05853 0.00000 0.00000 0.00000 2.05853 0.00000 0.00000 2.05853 0.00000 0.00000 0.00000 -4.11706 0.00000 0.00000 -4.11706 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 1787.600 0.000 0.000 1787.600 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.5506869E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.5506869E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4440013E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4440013E-03 :DEN : DENSITY INTEGRALS = -6223.966948 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.65968 0.65250 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.42748 -0.65968 -0.76780 v5,v5c,v5x 0.17324 0.65250 -0.47926 :VZERY:v0,v0c,v0x -0.69294 0.00000 -0.69294 v5,v5c,v5x -0.69294 0.00000 -0.69294 :VZERX:v0,v0c,v0x 0.07552 0.75346 -0.67794 v5,v5c,v5x 0.07552 0.75346 -0.67794 ------- FeSe.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5675 E(BOTTOM)= -3.605 E(TOP)= -3.530 LOCAL ORBITAL :E2_0001: E( 2)= 0.2350 E(BOTTOM)= -0.010 E(TOP)= 0.480 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Se :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= 0.3000 APW+lo :E2_0002: E( 2)= -3.1250 E(BOTTOM)= -3.160 E(TOP)= -3.090 LOCAL ORBITAL :E0_0002: E( 0)= -1.0100 E(BOTTOM)= -1.550 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 551LOs: 54 RKM= 7.99 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5713021 -3.5713021 -3.5628315 -3.5628315 -3.5593160 :EIG00006: -3.5574357 -3.1218537 -3.1217942 -3.1213402 -3.1213191 :EIG00011: -3.1209396 -3.1209396 -3.1208918 -3.1208918 -3.1202327 :EIG00016: -3.1201894 -0.6606620 -0.5692541 -0.0391668 0.0780938 :EIG00021: 0.0947918 0.0947918 0.1505074 0.1593263 0.1593263 :EIG00026: 0.2837380 0.2866323 0.3285310 0.3442955 0.3442955 :EIG00031: 0.3776159 0.4275987 0.5278092 0.5278092 0.5881826 :EIG00036: 0.7359097 0.7980178 0.8921077 0.8921077 0.9150018 :EIG00041: 1.2867724 1.3449104 1.3578168 1.3700406 1.3755228 :EIG00046: 1.3789831 1.3789831 1.4300776 1.4678318 1.4678318 :EIG00051: 1.5871394 1.5871394 1.6774168 1.7094453 1.8902633 :EIG00056: 1.9661916 ******************************************************** :KPT : NUMBER OF K-POINTS: 819 ------- FeSe.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00022: 22 0.082095 0.146884 2.00000000 :BAN00023: 23 0.100466 0.157821 2.00000000 :BAN00024: 24 0.121238 0.179307 2.00000000 :BAN00025: 25 0.156500 0.239993 2.00000000 :BAN00026: 26 0.201357 0.287532 2.00000000 :BAN00027: 27 0.222387 0.300048 2.00000000 :BAN00028: 28 0.224553 0.328531 2.00000000 :BAN00029: 29 0.268199 0.358237 1.92530660 :BAN00030: 30 0.268199 0.358237 1.86097384 :BAN00031: 31 0.305671 0.453895 0.11781883 :BAN00032: 32 0.305936 0.455130 0.09590073 :BAN00033: 33 0.392343 0.527809 0.00000000 :BAN00034: 34 0.392343 0.527809 0.00000000 :BAN00035: 35 0.588183 0.851688 0.00000000 :BAN00036: 36 0.695053 0.862323 0.00000000 :BAN00037: 37 0.771350 0.970675 0.00000000 Energy to separate low and high energystates: -0.08917 :NLDA : NUMBER OF ELECTRONS = 60.000 :FLDA : F E R M I - ENERGY = 0.82889 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 60.000 :FER : F E R M I - ENERGY = 0.42216 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.045910 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3851 6.4397 6.1768 0.0345 2.1286 4.3111 0.0000 1.3616 1.2243 1.2414 2.3495 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0625 -0.6213 6.0476 -3.5344 0.0564 -0.6157 0.0065 -0.7518 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3227 0.0521 0.3921 0.1028 6.1204 0.2523 0.0281 0.1457 :VZZ001: EFG INSIDE SPHERE 1 = 0.550420 UP TO R = 2.38000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.646437 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.4031 2.186910.0434 0.0107 0.7442 1.4427 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: 1.2991 -0.5904 0.0147 -0.6849 9.9819 -3.1210 0.0002 -2.7264 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.1040 0.0795 2.1722 0.1000 0.0615 0.2122 0.0105 0.2511 :VZZ002: EFG INSIDE SPHERE 2 = -4.145293 UP TO R = 2.11000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 60.000000 :SUM : SUM OF EIGENVALUES = -103.136789865 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 76.9896361933 = 26.1540580096 sum_i Sigma_oo(i)*n(i)/2= 81.7917613505 *n/2= 81.80371237 :EORB -0.707656207626 ------- FeSe.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.460612171 Ry :2S 001: 2S -59.385593454 Ry :2PP001: 2P* -51.087666078 Ry :2P 001: 2P -50.170256161 Ry :3S 001: 3S -6.057522459 Ry 2.ATOM Se 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 1417.521 0.000 0.000 -1417.521 :1S 002: 1S -918.025089263 Ry :2S 002: 2S -117.290890441 Ry :2PP002: 2P* -105.138453656 Ry :2P 002: 2P -102.069076572 Ry :3S 002: 3S -14.904309828 Ry :3PP002: 3P* -10.749014151 Ry :3P 002: 3P -10.317467435 Ry ------- FeSe.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.823967 0.000000 14883.056107 14888.880074 :RTO002: 2 54.268569 0.000000 39112.288774 39166.557344 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 6.6152646 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0449769 :NTO002: TOTAL CHARGE IN SPHERE 2 = 31.6460392 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 120.00000 119.99730 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 6.6180399 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0447870 :OTO002: TOTAL CHARGE IN SPHERE 2 = 31.6461931 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 120.00000 120.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0001964 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0001366 :DIS : CHARGE DISTANCE ( 0.0001964 for atom 1 spin 1) 0.0001665 :BIG check (qbig,qrms,qtot) 0.655D-04 0.120D-03 0.167D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 8.77590 DISTAN 0.0000376 :CHARG: CLM CHARGE TOTAL 3.20592 DISTAN 0.0000418 :REDuction and DMIX in Broyd: 1.0997 0.2000 :INFO : Dynamic rescale 0.343D+01 :INFO : Number of Memory Steps 8 Skipping 306 :INFO : Reduction 0.8251 Expected 0.1142 Next 0.0627 All 0.8244 :INFO : Bounds 0.168D+00 0.200D+00 0.160D+01 0.168D+00 :DIRM : MEMORY 8/8 RESCALE 3.433 RED 0.825 PRED 0.114 NEXT 0.063 :INFO : DMIXM and Projections 0.168D+00 0.627D-01 :DIRP : |BROYD|= 0.114D-03 |PRATT|= 0.125D-03 ANGLE= 29.3 DEGREES :DIRB : |BROYD|= 0.250D-03 |PRATT|= 0.434D-03 ANGLE= 34.8 DEGREES MSEC1 MIXING SCHEME WITH 0.168 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 6.6179939 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0448070 :CTO002: TOTAL CHARGE IN SPHERE 2 = 31.6461961 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 120.00000 120.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14812.662401 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 370.079 0.000 0.000 370.079 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 0.000 370.079 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 370.079000000 partial forces ------- FeSe.scf0 -------- --------- :ITE831:831. ITERATION --------- :NATO : 2 INDEPENDEND AND 4 TOTAL ATOMS IN UNITCELL SUBSTANCE: FeSe LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.12881 7.12881 10.43450 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 530.28024 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 80 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.31320E+00 :EFG001: EFG = 0.45201 *10**21 V / m**2 V20 TOT/SRF= 0.39145 -0.05154 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.22600 0.00000 0.00000 -0.22600 0.00000 0.00000 0.00000 -0.22600 0.00000 0.00000 -0.22600 0.00000 0.00000 0.00000 0.45201 0.00000 0.00000 0.45201 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 Se VCOUL-ZERO = 0.13073E+00 :EFG002: EFG = -4.11614 *10**21 V / m**2 V20 TOT/SRF= -3.56468 0.01036 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 2.05807 0.00000 0.00000 2.05807 0.00000 0.00000 0.00000 2.05807 0.00000 0.00000 2.05807 0.00000 0.00000 0.00000 -4.11614 0.00000 0.00000 -4.11614 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 1787.870 0.000 0.000 1787.870 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.5506269E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.5506269E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4440274E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4440274E-03 :DEN : DENSITY INTEGRALS = -6223.966664 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.65967 0.65250 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.42747 -0.65967 -0.76780 v5,v5c,v5x 0.17324 0.65250 -0.47926 :VZERY:v0,v0c,v0x -0.69294 0.00000 -0.69294 v5,v5c,v5x -0.69294 0.00000 -0.69294 :VZERX:v0,v0c,v0x 0.07552 0.75346 -0.67794 v5,v5c,v5x 0.07552 0.75346 -0.67794 ------- FeSe.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5675 E(BOTTOM)= -3.605 E(TOP)= -3.530 LOCAL ORBITAL :E2_0001: E( 2)= 0.2350 E(BOTTOM)= -0.010 E(TOP)= 0.480 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Se :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= 0.3000 APW+lo :E2_0002: E( 2)= -3.1250 E(BOTTOM)= -3.160 E(TOP)= -3.090 LOCAL ORBITAL :E0_0002: E( 0)= -1.0100 E(BOTTOM)= -1.550 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 551LOs: 54 RKM= 7.99 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5712992 -3.5712992 -3.5628285 -3.5628285 -3.5593192 :EIG00006: -3.5574389 -3.1218573 -3.1217977 -3.1213438 -3.1213227 :EIG00011: -3.1209437 -3.1209437 -3.1208959 -3.1208959 -3.1202370 :EIG00016: -3.1201937 -0.6606651 -0.5692573 -0.0391694 0.0780932 :EIG00021: 0.0947901 0.0947901 0.1505093 0.1593243 0.1593243 :EIG00026: 0.2837364 0.2866310 0.3285336 0.3442944 0.3442944 :EIG00031: 0.3776195 0.4275979 0.5278081 0.5278081 0.5881797 :EIG00036: 0.7359081 0.7980153 0.8921060 0.8921060 0.9149993 :EIG00041: 1.2867705 1.3449089 1.3578132 1.3700397 1.3755208 :EIG00046: 1.3789804 1.3789804 1.4300756 1.4678301 1.4678301 :EIG00051: 1.5871382 1.5871382 1.6774165 1.7094422 1.8902618 :EIG00056: 1.9661907 ******************************************************** :KPT : NUMBER OF K-POINTS: 819 ------- FeSe.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00022: 22 0.082094 0.146882 2.00000000 :BAN00023: 23 0.100465 0.157823 2.00000000 :BAN00024: 24 0.121237 0.179305 2.00000000 :BAN00025: 25 0.156502 0.239994 2.00000000 :BAN00026: 26 0.201357 0.287530 2.00000000 :BAN00027: 27 0.222387 0.300047 2.00000000 :BAN00028: 28 0.224551 0.328534 2.00000000 :BAN00029: 29 0.268198 0.358236 1.92531101 :BAN00030: 30 0.268198 0.358236 1.86097270 :BAN00031: 31 0.305670 0.453894 0.11781898 :BAN00032: 32 0.305935 0.455129 0.09589983 :BAN00033: 33 0.392344 0.527808 0.00000000 :BAN00034: 34 0.392344 0.527808 0.00000000 :BAN00035: 35 0.588180 0.851685 0.00000000 :BAN00036: 36 0.695051 0.862322 0.00000000 :BAN00037: 37 0.771349 0.970674 0.00000000 Energy to separate low and high energystates: -0.08917 :NLDA : NUMBER OF ELECTRONS = 60.000 :FLDA : F E R M I - ENERGY = 0.82889 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 60.000 :FER : F E R M I - ENERGY = 0.42216 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.045900 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3851 6.4397 6.1768 0.0345 2.1286 4.3111 0.0000 1.3616 1.2243 1.2414 2.3495 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0625 -0.6213 6.0476 -3.5344 0.0564 -0.6157 0.0065 -0.7518 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3227 0.0521 0.3921 0.1028 6.1204 0.2523 0.0281 0.1457 :VZZ001: EFG INSIDE SPHERE 1 = 0.548614 UP TO R = 2.38000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.646442 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.4031 2.186910.0434 0.0107 0.7442 1.4427 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: 1.2991 -0.5904 0.0147 -0.6849 9.9819 -3.1210 0.0002 -2.7264 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.1040 0.0795 2.1722 0.1000 0.0615 0.2122 0.0105 0.2511 :VZZ002: EFG INSIDE SPHERE 2 = -4.145560 UP TO R = 2.11000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 60.000000 :SUM : SUM OF EIGENVALUES = -103.136893548 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 76.9896361933 = 26.1540580096 sum_i Sigma_oo(i)*n(i)/2= 81.7917613505 *n/2= 81.80371237 :EORB -0.707656207626 ------- FeSe.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.460608793 Ry :2S 001: 2S -59.385592065 Ry :2PP001: 2P* -51.087664410 Ry :2P 001: 2P -50.170254516 Ry :3S 001: 3S -6.057521523 Ry 2.ATOM Se 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 1417.674 0.000 0.000 -1417.674 :1S 002: 1S -918.025098324 Ry :2S 002: 2S -117.290897704 Ry :2PP002: 2P* -105.138461233 Ry :2P 002: 2P -102.069084104 Ry :3S 002: 3S -14.904313822 Ry :3PP002: 3P* -10.749018153 Ry :3P 002: 3P -10.317471382 Ry ------- FeSe.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.823966 0.000000 14883.055908 14888.879873 :RTO002: 2 54.268609 0.000000 39112.288901 39166.557510 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 6.6152740 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0449665 :NTO002: TOTAL CHARGE IN SPHERE 2 = 31.6460448 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 120.00000 119.99730 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 6.6179939 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0448070 :OTO002: TOTAL CHARGE IN SPHERE 2 = 31.6461961 :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 = 0.0001350 :DIS : CHARGE DISTANCE ( 0.0001803 for atom 1 spin 1) 0.0001577 :BIG check (qbig,qrms,qtot) 0.601D-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 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 8.77586 DISTAN 0.0000321 :CHARG: CLM CHARGE TOTAL 3.20592 DISTAN 0.0000384 :REDuction and DMIX in Broyd: 1.0997 0.2000 :INFO : Dynamic rescale 0.351D+01 :INFO : Number of Memory Steps 8 Skipping 307 :INFO : Reduction 0.8869 Expected 0.0627 Next 0.1242 All 0.9132 :INFO : Bounds 0.184D+00 0.200D+00 0.805D+00 0.184D+00 :DIRM : MEMORY 8/8 RESCALE 3.511 RED 0.887 PRED 0.063 NEXT 0.124 :INFO : DMIXM and Projections 0.184D+00 0.124D+00 :DIRP : |BROYD|= 0.468D-03 |PRATT|= 0.119D-03 ANGLE= 21.6 DEGREES :DIRB : |BROYD|= 0.183D-02 |PRATT|= 0.435D-03 ANGLE= 25.0 DEGREES MSEC1 MIXING SCHEME WITH 0.184 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 6.6180344 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0448448 :CTO002: TOTAL CHARGE IN SPHERE 2 = 31.6461380 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 120.00000 120.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14812.662398 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 370.196 0.000 0.000 370.196 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 0.000 370.196 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 370.196000000 partial forces ------- FeSe.scf0 -------- --------- :ITE832:832. ITERATION --------- :NATO : 2 INDEPENDEND AND 4 TOTAL ATOMS IN UNITCELL SUBSTANCE: FeSe LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.12881 7.12881 10.43450 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 530.28024 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 80 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.31323E+00 :EFG001: EFG = 0.45967 *10**21 V / m**2 V20 TOT/SRF= 0.39808 -0.05148 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.22983 0.00000 0.00000 -0.22983 0.00000 0.00000 0.00000 -0.22983 0.00000 0.00000 -0.22983 0.00000 0.00000 0.00000 0.45967 0.00000 0.00000 0.45967 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 Se VCOUL-ZERO = 0.13071E+00 :EFG002: EFG = -4.11588 *10**21 V / m**2 V20 TOT/SRF= -3.56446 0.01037 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 2.05794 0.00000 0.00000 2.05794 0.00000 0.00000 0.00000 2.05794 0.00000 0.00000 2.05794 0.00000 0.00000 0.00000 -4.11588 0.00000 0.00000 -4.11588 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 1787.356 0.000 0.000 1787.356 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.5503733E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.5503733E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4440057E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4440057E-03 :DEN : DENSITY INTEGRALS = -6223.964389 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.65961 0.65246 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.42743 -0.65961 -0.76782 v5,v5c,v5x 0.17321 0.65246 -0.47925 :VZERY:v0,v0c,v0x -0.69294 0.00000 -0.69294 v5,v5c,v5x -0.69294 0.00000 -0.69294 :VZERX:v0,v0c,v0x 0.07553 0.75347 -0.67794 v5,v5c,v5x 0.07553 0.75347 -0.67794 ------- FeSe.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5675 E(BOTTOM)= -3.605 E(TOP)= -3.530 LOCAL ORBITAL :E2_0001: E( 2)= 0.2350 E(BOTTOM)= -0.010 E(TOP)= 0.480 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Se :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= 0.3000 APW+lo :E2_0002: E( 2)= -3.1250 E(BOTTOM)= -3.160 E(TOP)= -3.090 LOCAL ORBITAL :E0_0002: E( 0)= -1.0100 E(BOTTOM)= -1.550 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 551LOs: 54 RKM= 7.99 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5712865 -3.5712865 -3.5628159 -3.5628159 -3.5593364 :EIG00006: -3.5574562 -3.1218912 -3.1218316 -3.1213778 -3.1213567 :EIG00011: -3.1209781 -3.1209781 -3.1209304 -3.1209304 -3.1202715 :EIG00016: -3.1202282 -0.6606753 -0.5692714 -0.0391722 0.0781039 :EIG00021: 0.0947895 0.0947895 0.1505345 0.1593197 0.1593197 :EIG00026: 0.2837317 0.2866224 0.3285518 0.3442932 0.3442932 :EIG00031: 0.3776417 0.4275847 0.5277949 0.5277949 0.5881788 :EIG00036: 0.7359112 0.7980119 0.8921107 0.8921107 0.9149931 :EIG00041: 1.2867572 1.3449056 1.3578032 1.3700332 1.3755198 :EIG00046: 1.3789935 1.3789935 1.4300740 1.4678195 1.4678195 :EIG00051: 1.5871256 1.5871256 1.6774168 1.7094380 1.8902578 :EIG00056: 1.9661924 ******************************************************** :KPT : NUMBER OF K-POINTS: 819 ------- FeSe.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00022: 22 0.082092 0.146880 2.00000000 :BAN00023: 23 0.100470 0.157847 2.00000000 :BAN00024: 24 0.121240 0.179302 2.00000000 :BAN00025: 25 0.156526 0.240011 2.00000000 :BAN00026: 26 0.201363 0.287525 2.00000000 :BAN00027: 27 0.222402 0.300037 2.00000000 :BAN00028: 28 0.224558 0.328552 2.00000000 :BAN00029: 29 0.268201 0.358235 1.92533027 :BAN00030: 30 0.268201 0.358235 1.86094254 :BAN00031: 31 0.305669 0.453888 0.11782947 :BAN00032: 32 0.305934 0.455122 0.09589771 :BAN00033: 33 0.392349 0.527795 0.00000000 :BAN00034: 34 0.392349 0.527795 0.00000000 :BAN00035: 35 0.588179 0.851684 0.00000000 :BAN00036: 36 0.695046 0.862319 0.00000000 :BAN00037: 37 0.771348 0.970675 0.00000000 Energy to separate low and high energystates: -0.08917 :NLDA : NUMBER OF ELECTRONS = 60.000 :FLDA : F E R M I - ENERGY = 0.82889 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 60.000 :FER : F E R M I - ENERGY = 0.42217 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.045796 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3851 6.4397 6.1767 0.0345 2.1286 4.3111 0.0000 1.3616 1.2242 1.2414 2.3495 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0624 -0.6213 6.0476 -3.5344 0.0564 -0.6157 0.0065 -0.7518 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3227 0.0521 0.3921 0.1028 6.1203 0.2524 0.0281 0.1457 :VZZ001: EFG INSIDE SPHERE 1 = 0.540234 UP TO R = 2.38000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.646538 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.4031 2.187010.0434 0.0107 0.7442 1.4428 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: 1.2991 -0.5904 0.0147 -0.6849 9.9819 -3.1211 0.0002 -2.7264 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.1040 0.0795 2.1723 0.1000 0.0615 0.2122 0.0105 0.2511 :VZZ002: EFG INSIDE SPHERE 2 = -4.146939 UP TO R = 2.11000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 60.000000 :SUM : SUM OF EIGENVALUES = -103.137540044 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 76.9896361933 = 26.1540580096 sum_i Sigma_oo(i)*n(i)/2= 81.7917613505 *n/2= 81.80371237 :EORB -0.707656207626 ------- FeSe.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.460629097 Ry :2S 001: 2S -59.385616089 Ry :2PP001: 2P* -51.087688439 Ry :2P 001: 2P -50.170278536 Ry :3S 001: 3S -6.057520841 Ry 2.ATOM Se 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 1417.372 0.000 0.000 -1417.372 :1S 002: 1S -918.025128585 Ry :2S 002: 2S -117.290926708 Ry :2PP002: 2P* -105.138490153 Ry :2P 002: 2P -102.069113034 Ry :3S 002: 3S -14.904348816 Ry :3PP002: 3P* -10.749053065 Ry :3P 002: 3P -10.317506374 Ry ------- FeSe.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.823671 0.000000 14883.056335 14888.880006 :RTO002: 2 54.268995 0.000000 39112.288891 39166.557886 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 6.6152903 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0448628 :NTO002: TOTAL CHARGE IN SPHERE 2 = 31.6461404 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 120.00000 119.99730 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 6.6180344 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0448448 :OTO002: TOTAL CHARGE IN SPHERE 2 = 31.6461380 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 120.00000 120.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0000183 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000070 :DIS : CHARGE DISTANCE ( 0.0000183 for atom 1 spin 1) 0.0000127 :BIG check (qbig,qrms,qtot) 0.611D-05 0.982D-05 0.127D-04 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 8.77568 DISTAN 0.0000055 :CHARG: CLM CHARGE TOTAL 3.20592 DISTAN 0.0000031 :REDuction and DMIX in Broyd: 1.1000 0.2000 :INFO : Dynamic rescale 0.330D+01 :INFO : Number of Memory Steps 8 Skipping 308 :INFO : Reduction 0.1345 Expected 0.1242 Next 0.5961 All 0.0888 :INFO : Bounds 0.367D+00 0.200D+00 0.168D+00 0.168D+00 :DIRM : MEMORY 8/8 RESCALE 3.295 RED 0.135 PRED 0.124 NEXT 0.596 :INFO : DMIXM and Projections 0.168D+00 0.596D+00 :DIRP : |BROYD|= 0.482D-04 |PRATT|= 0.177D-04 ANGLE= 16.3 DEGREES :DIRB : |BROYD|= 0.103D-03 |PRATT|= 0.351D-04 ANGLE= 20.8 DEGREES MSEC1 MIXING SCHEME WITH 0.168 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 6.6180096 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0448547 :CTO002: TOTAL CHARGE IN SPHERE 2 = 31.6461405 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 120.00000 120.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14812.662376 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 369.984 0.000 0.000 369.984 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 0.000 369.984 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 369.984000000 partial forces ------- FeSe.scf0 -------- --------- :ITE833:833. ITERATION --------- :NATO : 2 INDEPENDEND AND 4 TOTAL ATOMS IN UNITCELL SUBSTANCE: FeSe LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.12881 7.12881 10.43450 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 530.28024 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 80 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.31323E+00 :EFG001: EFG = 0.45915 *10**21 V / m**2 V20 TOT/SRF= 0.39764 -0.05149 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.22958 0.00000 0.00000 -0.22958 0.00000 0.00000 0.00000 -0.22958 0.00000 0.00000 -0.22958 0.00000 0.00000 0.00000 0.45915 0.00000 0.00000 0.45915 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 Se VCOUL-ZERO = 0.13071E+00 :EFG002: EFG = -4.11597 *10**21 V / m**2 V20 TOT/SRF= -3.56454 0.01038 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 2.05799 0.00000 0.00000 2.05799 0.00000 0.00000 0.00000 2.05799 0.00000 0.00000 2.05799 0.00000 0.00000 0.00000 -4.11597 0.00000 0.00000 -4.11597 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 1787.484 0.000 0.000 1787.484 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.5503574E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.5503574E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4440182E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4440182E-03 :DEN : DENSITY INTEGRALS = -6223.964522 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.65961 0.65246 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.42743 -0.65961 -0.76782 v5,v5c,v5x 0.17321 0.65246 -0.47925 :VZERY:v0,v0c,v0x -0.69294 0.00000 -0.69294 v5,v5c,v5x -0.69294 0.00000 -0.69294 :VZERX:v0,v0c,v0x 0.07552 0.75346 -0.67794 v5,v5c,v5x 0.07552 0.75346 -0.67794 ------- FeSe.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5675 E(BOTTOM)= -3.605 E(TOP)= -3.530 LOCAL ORBITAL :E2_0001: E( 2)= 0.2350 E(BOTTOM)= -0.010 E(TOP)= 0.480 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Se :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= 0.3000 APW+lo :E2_0002: E( 2)= -3.1250 E(BOTTOM)= -3.160 E(TOP)= -3.090 LOCAL ORBITAL :E0_0002: E( 0)= -1.0100 E(BOTTOM)= -1.550 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 551LOs: 54 RKM= 7.99 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5712870 -3.5712870 -3.5628165 -3.5628165 -3.5593350 :EIG00006: -3.5574548 -3.1218885 -3.1218290 -3.1213752 -3.1213541 :EIG00011: -3.1209755 -3.1209755 -3.1209277 -3.1209277 -3.1202689 :EIG00016: -3.1202256 -0.6606756 -0.5692716 -0.0391726 0.0781031 :EIG00021: 0.0947897 0.0947897 0.1505337 0.1593197 0.1593197 :EIG00026: 0.2837327 0.2866234 0.3285510 0.3442935 0.3442935 :EIG00031: 0.3776410 0.4275849 0.5277953 0.5277953 0.5881783 :EIG00036: 0.7359104 0.7980117 0.8921102 0.8921102 0.9149930 :EIG00041: 1.2867570 1.3449050 1.3578024 1.3700331 1.3755191 :EIG00046: 1.3789928 1.3789928 1.4300740 1.4678193 1.4678193 :EIG00051: 1.5871256 1.5871256 1.6774175 1.7094376 1.8902582 :EIG00056: 1.9661918 ******************************************************** :KPT : NUMBER OF K-POINTS: 819 ------- FeSe.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00022: 22 0.082092 0.146880 2.00000000 :BAN00023: 23 0.100469 0.157846 2.00000000 :BAN00024: 24 0.121240 0.179302 2.00000000 :BAN00025: 25 0.156525 0.240011 2.00000000 :BAN00026: 26 0.201364 0.287527 2.00000000 :BAN00027: 27 0.222401 0.300038 2.00000000 :BAN00028: 28 0.224558 0.328551 2.00000000 :BAN00029: 29 0.268202 0.358236 1.92533295 :BAN00030: 30 0.268202 0.358236 1.86094926 :BAN00031: 31 0.305670 0.453888 0.11783504 :BAN00032: 32 0.305935 0.455122 0.09590253 :BAN00033: 33 0.392349 0.527795 0.00000000 :BAN00034: 34 0.392349 0.527795 0.00000000 :BAN00035: 35 0.588178 0.851684 0.00000000 :BAN00036: 36 0.695046 0.862319 0.00000000 :BAN00037: 37 0.771348 0.970675 0.00000000 Energy to separate low and high energystates: -0.08917 :NLDA : NUMBER OF ELECTRONS = 60.000 :FLDA : F E R M I - ENERGY = 0.82889 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 60.000 :FER : F E R M I - ENERGY = 0.42217 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.045151 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3851 6.4398 6.1759 0.0345 2.1287 4.3112 0.0000 1.3618 1.2249 1.2411 2.3482 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0624 -0.6213 6.0476 -3.5344 0.0564 -0.6157 0.0065 -0.7518 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3227 0.0521 0.3923 0.1028 6.1195 0.2524 0.0281 0.1458 :VZZ001: EFG INSIDE SPHERE 1 = 0.555691 UP TO R = 2.38000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.647045 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.4031 2.187510.0434 0.0107 0.7446 1.4429 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: 1.2991 -0.5904 0.0147 -0.6849 9.9819 -3.1211 0.0002 -2.7265 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.1040 0.0794 2.1728 0.1000 0.0615 0.2125 0.0105 0.2511 :VZZ002: EFG INSIDE SPHERE 2 = -4.216272 UP TO R = 2.11000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 60.000000 :SUM : SUM OF EIGENVALUES = -103.135858041 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 76.9669493856 = 26.1511386399 sum_i Sigma_oo(i)*n(i)/2= 81.7733765654 *n/2= 81.7819330761 :EORB -0.707789609712 ------- FeSe.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.460631470 Ry :2S 001: 2S -59.385617930 Ry :2PP001: 2P* -51.087690353 Ry :2P 001: 2P -50.170280441 Ry :3S 001: 3S -6.057520792 Ry 2.ATOM Se 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 1417.453 0.000 0.000 -1417.453 :1S 002: 1S -918.025125004 Ry :2S 002: 2S -117.290922656 Ry :2PP002: 2P* -105.138486132 Ry :2P 002: 2P -102.069109009 Ry :3S 002: 3S -14.904346052 Ry :3PP002: 3P* -10.749050333 Ry :3P 002: 3P -10.317503682 Ry ------- FeSe.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.823592 0.000000 14883.056313 14888.879905 :RTO002: 2 54.271270 0.000000 39112.288827 39166.560098 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 6.6155651 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0442182 :NTO002: TOTAL CHARGE IN SPHERE 2 = 31.6466477 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 120.00000 119.99730 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 6.6180096 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0448547 :OTO002: TOTAL CHARGE IN SPHERE 2 = 31.6461405 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 120.00000 120.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0004532 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0004502 :DIS : CHARGE DISTANCE ( 0.0004532 for atom 1 spin 1) 0.0004517 :BIG check (qbig,qrms,qtot) 0.151D-03 0.319D-03 0.452D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 8.77570 DISTAN 0.0000957 :CHARG: CLM CHARGE TOTAL 3.20592 DISTAN 0.0001015 :REDuction and DMIX in Broyd: 1.0991 0.2000 :INFO : Dynamic rescale 0.327D+01 :INFO : Number of Memory Steps 8 Skipping 309 :INFO : Reduction 26.4724 Expected 0.5961 Next 0.0301 All 30.0435 :INFO : Bounds 0.839D-01 0.200D+00 0.332D+01 0.839D-01 :DIRM : MEMORY 8/8 RESCALE 3.270 RED 26.472 PRED 0.596 NEXT 0.030 :INFO : DMIXM and Projections 0.839D-01 0.301D-01 :DIRP : |BROYD|= 0.441D-04 |PRATT|= 0.151D-03 ANGLE= 86.4 DEGREES :DIRB : |BROYD|= 0.987D-04 |PRATT|= 0.527D-03 ANGLE= 61.7 DEGREES MSEC1 MIXING SCHEME WITH 0.084 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 6.6180244 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0448458 :CTO002: TOTAL CHARGE IN SPHERE 2 = 31.6461420 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 120.00000 120.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14812.660878 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 370.031 0.000 0.000 370.031 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 370.031 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 370.031000000 partial forces ------- FeSe.scf0 -------- --------- :ITE834:834. ITERATION --------- :NATO : 2 INDEPENDEND AND 4 TOTAL ATOMS IN UNITCELL SUBSTANCE: FeSe LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.12881 7.12881 10.43450 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 530.28024 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 80 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.31323E+00 :EFG001: EFG = 0.45961 *10**21 V / m**2 V20 TOT/SRF= 0.39803 -0.05148 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.22980 0.00000 0.00000 -0.22980 0.00000 0.00000 0.00000 -0.22980 0.00000 0.00000 -0.22980 0.00000 0.00000 0.00000 0.45961 0.00000 0.00000 0.45961 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 Se VCOUL-ZERO = 0.13071E+00 :EFG002: EFG = -4.11596 *10**21 V / m**2 V20 TOT/SRF= -3.56452 0.01037 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 2.05798 0.00000 0.00000 2.05798 0.00000 0.00000 0.00000 2.05798 0.00000 0.00000 2.05798 0.00000 0.00000 0.00000 -4.11596 0.00000 0.00000 -4.11596 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 1787.344 0.000 0.000 1787.344 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.5503753E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.5503753E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4440085E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4440085E-03 :DEN : DENSITY INTEGRALS = -6223.964450 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.65961 0.65246 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.42743 -0.65961 -0.76782 v5,v5c,v5x 0.17321 0.65246 -0.47925 :VZERY:v0,v0c,v0x -0.69294 0.00000 -0.69294 v5,v5c,v5x -0.69294 0.00000 -0.69294 :VZERX:v0,v0c,v0x 0.07552 0.75347 -0.67794 v5,v5c,v5x 0.07552 0.75347 -0.67794 ------- FeSe.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5675 E(BOTTOM)= -3.605 E(TOP)= -3.530 LOCAL ORBITAL :E2_0001: E( 2)= 0.2350 E(BOTTOM)= -0.010 E(TOP)= 0.480 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Se :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= 0.3000 APW+lo :E2_0002: E( 2)= -3.1250 E(BOTTOM)= -3.160 E(TOP)= -3.090 LOCAL ORBITAL :E0_0002: E( 0)= -1.0100 E(BOTTOM)= -1.550 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 551LOs: 54 RKM= 7.99 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5712875 -3.5712875 -3.5628170 -3.5628170 -3.5593373 :EIG00006: -3.5574570 -3.1218889 -3.1218294 -3.1213756 -3.1213545 :EIG00011: -3.1209759 -3.1209759 -3.1209281 -3.1209281 -3.1202692 :EIG00016: -3.1202259 -0.6606746 -0.5692705 -0.0391722 0.0781035 :EIG00021: 0.0947893 0.0947893 0.1505336 0.1593200 0.1593200 :EIG00026: 0.2837310 0.2866220 0.3285509 0.3442926 0.3442926 :EIG00031: 0.3776406 0.4275850 0.5277950 0.5277950 0.5881789 :EIG00036: 0.7359110 0.7980116 0.8921106 0.8921106 0.9149930 :EIG00041: 1.2867573 1.3449053 1.3578034 1.3700332 1.3755195 :EIG00046: 1.3789932 1.3789932 1.4300743 1.4678196 1.4678196 :EIG00051: 1.5871258 1.5871258 1.6774168 1.7094380 1.8902582 :EIG00056: 1.9661920 ******************************************************** :KPT : NUMBER OF K-POINTS: 819 ------- FeSe.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00022: 22 0.082092 0.146881 2.00000000 :BAN00023: 23 0.100469 0.157846 2.00000000 :BAN00024: 24 0.121240 0.179302 2.00000000 :BAN00025: 25 0.156525 0.240010 2.00000000 :BAN00026: 26 0.201363 0.287525 2.00000000 :BAN00027: 27 0.222401 0.300036 2.00000000 :BAN00028: 28 0.224558 0.328551 2.00000000 :BAN00029: 29 0.268200 0.358235 1.92532976 :BAN00030: 30 0.268200 0.358235 1.86094378 :BAN00031: 31 0.305669 0.453888 0.11782912 :BAN00032: 32 0.305933 0.455122 0.09589734 :BAN00033: 33 0.392348 0.527795 0.00000000 :BAN00034: 34 0.392348 0.527795 0.00000000 :BAN00035: 35 0.588179 0.851684 0.00000000 :BAN00036: 36 0.695046 0.862319 0.00000000 :BAN00037: 37 0.771348 0.970675 0.00000000 Energy to separate low and high energystates: -0.08917 :NLDA : NUMBER OF ELECTRONS = 60.000 :FLDA : F E R M I - ENERGY = 0.82889 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 60.000 :FER : F E R M I - ENERGY = 0.42217 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.045159 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3851 6.4398 6.1760 0.0345 2.1287 4.3112 0.0000 1.3618 1.2249 1.2411 2.3482 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0624 -0.6213 6.0476 -3.5344 0.0564 -0.6157 0.0065 -0.7518 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3227 0.0521 0.3923 0.1028 6.1195 0.2524 0.0281 0.1458 :VZZ001: EFG INSIDE SPHERE 1 = 0.555195 UP TO R = 2.38000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.647040 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.4031 2.187510.0434 0.0107 0.7446 1.4429 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: 1.2991 -0.5904 0.0147 -0.6849 9.9819 -3.1211 0.0002 -2.7264 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.1040 0.0794 2.1728 0.1000 0.0615 0.2125 0.0105 0.2511 :VZZ002: EFG INSIDE SPHERE 2 = -4.216204 UP TO R = 2.11000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 60.000000 :SUM : SUM OF EIGENVALUES = -103.135880853 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 76.9669493856 = 26.1511386399 sum_i Sigma_oo(i)*n(i)/2= 81.7733765654 *n/2= 81.7819330761 :EORB -0.707789609712 ------- FeSe.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.460631644 Ry :2S 001: 2S -59.385618113 Ry :2PP001: 2P* -51.087690536 Ry :2P 001: 2P -50.170280626 Ry :3S 001: 3S -6.057521857 Ry 2.ATOM Se 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 1417.366 0.000 0.000 -1417.366 :1S 002: 1S -918.025126617 Ry :2S 002: 2S -117.290924615 Ry :2PP002: 2P* -105.138488089 Ry :2P 002: 2P -102.069110966 Ry :3S 002: 3S -14.904346479 Ry :3PP002: 3P* -10.749050740 Ry :3P 002: 3P -10.317504050 Ry ------- FeSe.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.823600 0.000000 14883.056334 14888.879935 :RTO002: 2 54.271250 0.000000 39112.288891 39166.560141 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 6.6155588 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0442263 :NTO002: TOTAL CHARGE IN SPHERE 2 = 31.6466427 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 120.00000 119.99730 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 6.6180244 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0448458 :OTO002: TOTAL CHARGE IN SPHERE 2 = 31.6461420 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 120.00000 120.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0004411 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0004431 :DIS : CHARGE DISTANCE ( 0.0004431 for atom 2 spin 1) 0.0004421 :BIG check (qbig,qrms,qtot) 0.148D-03 0.313D-03 0.442D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 8.77569 DISTAN 0.0000949 :CHARG: CLM CHARGE TOTAL 3.20592 DISTAN 0.0000996 :REDuction and DMIX in Broyd: 1.0991 0.2000 :INFO : Dynamic rescale 0.324D+01 :INFO : Number of Memory Steps 8 Skipping 310 :INFO : Reduction 0.9870 Expected 0.0301 Next 0.0196 All 0.9828 :INFO : Bounds 0.853D-01 0.200D+00 0.511D+01 0.853D-01 :DIRM : MEMORY 8/8 RESCALE 3.242 RED 0.987 PRED 0.030 NEXT 0.020 :INFO : DMIXM and Projections 0.853D-01 0.196D-01 :DIRP : |BROYD|= 0.551D-04 |PRATT|= 0.151D-03 ANGLE= 91.6 DEGREES :DIRB : |BROYD|= 0.148D-03 |PRATT|= 0.526D-03 ANGLE= 124.6 DEGREES MSEC1 MIXING SCHEME WITH 0.085 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 6.6180136 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0448568 :CTO002: TOTAL CHARGE IN SPHERE 2 = 31.6461364 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 120.00000 120.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14812.660880 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 369.978 0.000 0.000 369.978 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 0.000 369.978 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 369.978000000 partial forces ------- FeSe.scf0 -------- --------- :ITE835:835. ITERATION --------- :NATO : 2 INDEPENDEND AND 4 TOTAL ATOMS IN UNITCELL SUBSTANCE: FeSe LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.12881 7.12881 10.43450 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 530.28024 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 80 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.31323E+00 :EFG001: EFG = 0.45871 *10**21 V / m**2 V20 TOT/SRF= 0.39726 -0.05149 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.22936 0.00000 0.00000 -0.22936 0.00000 0.00000 0.00000 -0.22936 0.00000 0.00000 -0.22936 0.00000 0.00000 0.00000 0.45871 0.00000 0.00000 0.45871 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 Se VCOUL-ZERO = 0.13071E+00 :EFG002: EFG = -4.11593 *10**21 V / m**2 V20 TOT/SRF= -3.56450 0.01038 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 2.05797 0.00000 0.00000 2.05797 0.00000 0.00000 0.00000 2.05797 0.00000 0.00000 2.05797 0.00000 0.00000 0.00000 -4.11593 0.00000 0.00000 -4.11593 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 1787.469 0.000 0.000 1787.469 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.5503564E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.5503564E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4440176E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4440176E-03 :DEN : DENSITY INTEGRALS = -6223.964537 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.65961 0.65246 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.42743 -0.65961 -0.76782 v5,v5c,v5x 0.17321 0.65246 -0.47925 :VZERY:v0,v0c,v0x -0.69294 0.00000 -0.69294 v5,v5c,v5x -0.69294 0.00000 -0.69294 :VZERX:v0,v0c,v0x 0.07553 0.75346 -0.67794 v5,v5c,v5x 0.07553 0.75346 -0.67794 ------- FeSe.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5675 E(BOTTOM)= -3.605 E(TOP)= -3.530 LOCAL ORBITAL :E2_0001: E( 2)= 0.2350 E(BOTTOM)= -0.010 E(TOP)= 0.480 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Se :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= 0.3000 APW+lo :E2_0002: E( 2)= -3.1250 E(BOTTOM)= -3.160 E(TOP)= -3.090 LOCAL ORBITAL :E0_0002: E( 0)= -1.0100 E(BOTTOM)= -1.550 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 551LOs: 54 RKM= 7.99 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5712861 -3.5712861 -3.5628156 -3.5628156 -3.5593326 :EIG00006: -3.5574523 -3.1218895 -3.1218300 -3.1213762 -3.1213551 :EIG00011: -3.1209764 -3.1209764 -3.1209287 -3.1209287 -3.1202698 :EIG00016: -3.1202265 -0.6606758 -0.5692721 -0.0391723 0.0781037 :EIG00021: 0.0947908 0.0947908 0.1505348 0.1593201 0.1593201 :EIG00026: 0.2837346 0.2866248 0.3285518 0.3442950 0.3442950 :EIG00031: 0.3776419 0.4275845 0.5277956 0.5277956 0.5881786 :EIG00036: 0.7359110 0.7980123 0.8921105 0.8921105 0.9149935 :EIG00041: 1.2867568 1.3449050 1.3578024 1.3700330 1.3755193 :EIG00046: 1.3789939 1.3789939 1.4300742 1.4678191 1.4678191 :EIG00051: 1.5871253 1.5871253 1.6774180 1.7094381 1.8902585 :EIG00056: 1.9661921 ******************************************************** :KPT : NUMBER OF K-POINTS: 819 ------- FeSe.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00022: 22 0.082093 0.146880 2.00000000 :BAN00023: 23 0.100469 0.157847 2.00000000 :BAN00024: 24 0.121241 0.179303 2.00000000 :BAN00025: 25 0.156526 0.240012 2.00000000 :BAN00026: 26 0.201365 0.287528 2.00000000 :BAN00027: 27 0.222403 0.300039 2.00000000 :BAN00028: 28 0.224560 0.328552 2.00000000 :BAN00029: 29 0.268203 0.358237 1.92532825 :BAN00030: 30 0.268203 0.358237 1.86093966 :BAN00031: 31 0.305672 0.453888 0.11783043 :BAN00032: 32 0.305937 0.455122 0.09589980 :BAN00033: 33 0.392350 0.527796 0.00000000 :BAN00034: 34 0.392350 0.527796 0.00000000 :BAN00035: 35 0.588179 0.851684 0.00000000 :BAN00036: 36 0.695046 0.862319 0.00000000 :BAN00037: 37 0.771348 0.970676 0.00000000 Energy to separate low and high energystates: -0.08917 :NLDA : NUMBER OF ELECTRONS = 60.000 :FLDA : F E R M I - ENERGY = 0.82889 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 60.000 :FER : F E R M I - ENERGY = 0.42218 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.045141 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3851 6.4398 6.1759 0.0345 2.1287 4.3112 0.0000 1.3618 1.2249 1.2411 2.3482 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0624 -0.6213 6.0476 -3.5344 0.0564 -0.6157 0.0065 -0.7518 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3227 0.0521 0.3923 0.1028 6.1195 0.2524 0.0281 0.1458 :VZZ001: EFG INSIDE SPHERE 1 = 0.556169 UP TO R = 2.38000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.647053 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.4031 2.187510.0434 0.0107 0.7446 1.4429 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: 1.2991 -0.5904 0.0147 -0.6849 9.9819 -3.1211 0.0002 -2.7265 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.1040 0.0794 2.1728 0.1000 0.0615 0.2125 0.0105 0.2511 :VZZ002: EFG INSIDE SPHERE 2 = -4.216350 UP TO R = 2.11000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 60.000000 :SUM : SUM OF EIGENVALUES = -103.135839859 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 76.9669493856 = 26.1511386399 sum_i Sigma_oo(i)*n(i)/2= 81.7733765654 *n/2= 81.7819330761 :EORB -0.707789609712 ------- FeSe.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.460631448 Ry :2S 001: 2S -59.385617588 Ry :2PP001: 2P* -51.087690066 Ry :2P 001: 2P -50.170280149 Ry :3S 001: 3S -6.057519428 Ry 2.ATOM Se 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 1417.449 0.000 0.000 -1417.449 :1S 002: 1S -918.025124884 Ry :2S 002: 2S -117.290922467 Ry :2PP002: 2P* -105.138485919 Ry :2P 002: 2P -102.069108799 Ry :3S 002: 3S -14.904346992 Ry :3PP002: 3P* -10.749051277 Ry :3P 002: 3P -10.317504649 Ry ------- FeSe.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.823576 0.000000 14883.056357 14888.879933 :RTO002: 2 54.271291 0.000000 39112.288782 39166.560073 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 6.6155708 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0442077 :NTO002: TOTAL CHARGE IN SPHERE 2 = 31.6466553 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 120.00000 119.99730 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 6.6180136 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0448568 :OTO002: TOTAL CHARGE IN SPHERE 2 = 31.6461364 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 120.00000 120.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0004619 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0004611 :DIS : CHARGE DISTANCE ( 0.0004619 for atom 1 spin 1) 0.0004615 :BIG check (qbig,qrms,qtot) 0.154D-03 0.326D-03 0.461D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 8.77571 DISTAN 0.0000965 :CHARG: CLM CHARGE TOTAL 3.20592 DISTAN 0.0001033 :REDuction and DMIX in Broyd: 1.0991 0.2000 :INFO : Dynamic rescale 0.322D+01 :INFO : Number of Memory Steps 8 Skipping 311 :INFO : Reduction 1.0268 Expected 0.0196 Next 0.0169 All 1.0354 :INFO : Bounds 0.824D-01 0.200D+00 0.593D+01 0.824D-01 :DIRM : MEMORY 8/8 RESCALE 3.221 RED 1.027 PRED 0.020 NEXT 0.017 :INFO : DMIXM and Projections 0.824D-01 0.169D-01 :DIRP : |BROYD|= 0.120D-04 |PRATT|= 0.147D-03 ANGLE= 70.3 DEGREES :DIRB : |BROYD|= 0.627D-04 |PRATT|= 0.526D-03 ANGLE= 46.8 DEGREES MSEC1 MIXING SCHEME WITH 0.082 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 6.6180036 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0448566 :CTO002: TOTAL CHARGE IN SPHERE 2 = 31.6461416 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 120.00000 120.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14812.660876 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 370.020 0.000 0.000 370.020 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 370.020 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 370.020000000 partial forces ------- FeSe.scf0 -------- --------- :ITE836:836. ITERATION --------- :NATO : 2 INDEPENDEND AND 4 TOTAL ATOMS IN UNITCELL SUBSTANCE: FeSe LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.12881 7.12881 10.43450 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 530.28024 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 80 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.31323E+00 :EFG001: EFG = 0.45896 *10**21 V / m**2 V20 TOT/SRF= 0.39747 -0.05149 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.22948 0.00000 0.00000 -0.22948 0.00000 0.00000 0.00000 -0.22948 0.00000 0.00000 -0.22948 0.00000 0.00000 0.00000 0.45896 0.00000 0.00000 0.45896 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 Se VCOUL-ZERO = 0.13071E+00 :EFG002: EFG = -4.11620 *10**21 V / m**2 V20 TOT/SRF= -3.56473 0.01038 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 2.05810 0.00000 0.00000 2.05810 0.00000 0.00000 0.00000 2.05810 0.00000 0.00000 2.05810 0.00000 0.00000 0.00000 -4.11620 0.00000 0.00000 -4.11620 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 1787.508 0.000 0.000 1787.508 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.5503540E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.5503540E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4440207E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4440207E-03 :DEN : DENSITY INTEGRALS = -6223.964604 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.65961 0.65246 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.42743 -0.65961 -0.76782 v5,v5c,v5x 0.17321 0.65246 -0.47925 :VZERY:v0,v0c,v0x -0.69294 0.00000 -0.69294 v5,v5c,v5x -0.69294 0.00000 -0.69294 :VZERX:v0,v0c,v0x 0.07552 0.75346 -0.67794 v5,v5c,v5x 0.07552 0.75346 -0.67794 ------- FeSe.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5675 E(BOTTOM)= -3.605 E(TOP)= -3.530 LOCAL ORBITAL :E2_0001: E( 2)= 0.2350 E(BOTTOM)= -0.010 E(TOP)= 0.480 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Se :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= 0.3000 APW+lo :E2_0002: E( 2)= -3.1250 E(BOTTOM)= -3.160 E(TOP)= -3.090 LOCAL ORBITAL :E0_0002: E( 0)= -1.0100 E(BOTTOM)= -1.550 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 551LOs: 54 RKM= 7.99 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5712871 -3.5712871 -3.5628166 -3.5628166 -3.5593345 :EIG00006: -3.5574542 -3.1218874 -3.1218278 -3.1213740 -3.1213530 :EIG00011: -3.1209743 -3.1209743 -3.1209265 -3.1209265 -3.1202677 :EIG00016: -3.1202244 -0.6606755 -0.5692715 -0.0391725 0.0781030 :EIG00021: 0.0947898 0.0947898 0.1505334 0.1593198 0.1593198 :EIG00026: 0.2837330 0.2866238 0.3285508 0.3442937 0.3442937 :EIG00031: 0.3776408 0.4275851 0.5277955 0.5277955 0.5881783 :EIG00036: 0.7359103 0.7980117 0.8921101 0.8921101 0.9149930 :EIG00041: 1.2867572 1.3449049 1.3578024 1.3700331 1.3755190 :EIG00046: 1.3789926 1.3789926 1.4300739 1.4678194 1.4678194 :EIG00051: 1.5871258 1.5871258 1.6774176 1.7094376 1.8902584 :EIG00056: 1.9661916 ******************************************************** :KPT : NUMBER OF K-POINTS: 819 ------- FeSe.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00022: 22 0.082092 0.146880 2.00000000 :BAN00023: 23 0.100469 0.157846 2.00000000 :BAN00024: 24 0.121240 0.179302 2.00000000 :BAN00025: 25 0.156525 0.240011 2.00000000 :BAN00026: 26 0.201364 0.287527 2.00000000 :BAN00027: 27 0.222401 0.300038 2.00000000 :BAN00028: 28 0.224558 0.328551 2.00000000 :BAN00029: 29 0.268202 0.358236 1.92533212 :BAN00030: 30 0.268202 0.358236 1.86094858 :BAN00031: 31 0.305670 0.453888 0.11783443 :BAN00032: 32 0.305935 0.455122 0.09590230 :BAN00033: 33 0.392349 0.527796 0.00000000 :BAN00034: 34 0.392349 0.527796 0.00000000 :BAN00035: 35 0.588178 0.851684 0.00000000 :BAN00036: 36 0.695046 0.862319 0.00000000 :BAN00037: 37 0.771348 0.970675 0.00000000 Energy to separate low and high energystates: -0.08917 :NLDA : NUMBER OF ELECTRONS = 60.000 :FLDA : F E R M I - ENERGY = 0.82889 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 60.000 :FER : F E R M I - ENERGY = 0.42217 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.045152 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3851 6.4398 6.1759 0.0345 2.1287 4.3112 0.0000 1.3618 1.2249 1.2411 2.3482 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0624 -0.6213 6.0476 -3.5344 0.0564 -0.6157 0.0065 -0.7518 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3227 0.0521 0.3923 0.1028 6.1195 0.2524 0.0281 0.1458 :VZZ001: EFG INSIDE SPHERE 1 = 0.555860 UP TO R = 2.38000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.647044 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.4031 2.187510.0434 0.0107 0.7446 1.4429 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: 1.2991 -0.5904 0.0147 -0.6849 9.9819 -3.1211 0.0002 -2.7265 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.1040 0.0794 2.1728 0.1000 0.0615 0.2125 0.0105 0.2511 :VZZ002: EFG INSIDE SPHERE 2 = -4.216261 UP TO R = 2.11000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 60.000000 :SUM : SUM OF EIGENVALUES = -103.135831081 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 76.9669493856 = 26.1511386399 sum_i Sigma_oo(i)*n(i)/2= 81.7733765654 *n/2= 81.7819330761 :EORB -0.707789609712 ------- FeSe.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.460631709 Ry :2S 001: 2S -59.385618029 Ry :2PP001: 2P* -51.087690468 Ry :2P 001: 2P -50.170280555 Ry :3S 001: 3S -6.057520685 Ry 2.ATOM Se 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 1417.467 0.000 0.000 -1417.467 :1S 002: 1S -918.025123121 Ry :2S 002: 2S -117.290920820 Ry :2PP002: 2P* -105.138484277 Ry :2P 002: 2P -102.069107156 Ry :3S 002: 3S -14.904344798 Ry :3PP002: 3P* -10.749049088 Ry :3P 002: 3P -10.317502452 Ry ------- FeSe.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.823595 0.000000 14883.056302 14888.879897 :RTO002: 2 54.271261 0.000000 39112.288800 39166.560061 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 6.6155663 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0442184 :NTO002: TOTAL CHARGE IN SPHERE 2 = 31.6466468 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 120.00000 119.99730 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 6.6180036 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0448566 :OTO002: TOTAL CHARGE IN SPHERE 2 = 31.6461416 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 120.00000 120.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0004544 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0004489 :DIS : CHARGE DISTANCE ( 0.0004544 for atom 1 spin 1) 0.0004517 :BIG check (qbig,qrms,qtot) 0.151D-03 0.319D-03 0.452D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 8.77571 DISTAN 0.0000954 :CHARG: CLM CHARGE TOTAL 3.20592 DISTAN 0.0001014 :REDuction and DMIX in Broyd: 1.0991 0.2000 :INFO : Dynamic rescale 0.320D+01 :INFO : Number of Memory Steps 8 Skipping 312 :INFO : Reduction 0.9854 Expected 0.0169 Next 0.0189 All 0.9820 :INFO : Bounds 0.839D-01 0.200D+00 0.530D+01 0.839D-01 :DIRM : MEMORY 8/8 RESCALE 3.199 RED 0.985 PRED 0.017 NEXT 0.019 :INFO : DMIXM and Projections 0.839D-01 0.189D-01 :DIRP : |BROYD|= 0.572D-05 |PRATT|= 0.148D-03 ANGLE= 61.5 DEGREES :DIRB : |BROYD|= 0.203D-04 |PRATT|= 0.526D-03 ANGLE= 77.3 DEGREES MSEC1 MIXING SCHEME WITH 0.084 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 6.6180063 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0448558 :CTO002: TOTAL CHARGE IN SPHERE 2 = 31.6461411 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 120.00000 120.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14812.660878 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 370.041 0.000 0.000 370.041 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 370.041 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 370.041000000 partial forces ------- FeSe.scf0 -------- --------- :ITE837:837. ITERATION --------- :NATO : 2 INDEPENDEND AND 4 TOTAL ATOMS IN UNITCELL SUBSTANCE: FeSe LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.12881 7.12881 10.43450 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 530.28024 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 80 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.31323E+00 :EFG001: EFG = 0.45893 *10**21 V / m**2 V20 TOT/SRF= 0.39744 -0.05149 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.22946 0.00000 0.00000 -0.22946 0.00000 0.00000 0.00000 -0.22946 0.00000 0.00000 -0.22946 0.00000 0.00000 0.00000 0.45893 0.00000 0.00000 0.45893 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 Se VCOUL-ZERO = 0.13071E+00 :EFG002: EFG = -4.11645 *10**21 V / m**2 V20 TOT/SRF= -3.56495 0.01037 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 2.05822 0.00000 0.00000 2.05822 0.00000 0.00000 0.00000 2.05822 0.00000 0.00000 2.05822 0.00000 0.00000 0.00000 -4.11645 0.00000 0.00000 -4.11645 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 1787.570 0.000 0.000 1787.570 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.5503517E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.5503517E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4440205E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4440205E-03 :DEN : DENSITY INTEGRALS = -6223.964590 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.65961 0.65246 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.42743 -0.65961 -0.76782 v5,v5c,v5x 0.17321 0.65246 -0.47925 :VZERY:v0,v0c,v0x -0.69294 0.00000 -0.69294 v5,v5c,v5x -0.69294 0.00000 -0.69294 :VZERX:v0,v0c,v0x 0.07552 0.75346 -0.67794 v5,v5c,v5x 0.07552 0.75346 -0.67794 ------- FeSe.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5675 E(BOTTOM)= -3.605 E(TOP)= -3.530 LOCAL ORBITAL :E2_0001: E( 2)= 0.2350 E(BOTTOM)= -0.010 E(TOP)= 0.480 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Se :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= 0.3000 APW+lo :E2_0002: E( 2)= -3.1250 E(BOTTOM)= -3.160 E(TOP)= -3.090 LOCAL ORBITAL :E0_0002: E( 0)= -1.0100 E(BOTTOM)= -1.550 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 551LOs: 54 RKM= 7.99 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5712875 -3.5712875 -3.5628169 -3.5628169 -3.5593348 :EIG00006: -3.5574545 -3.1218877 -3.1218282 -3.1213744 -3.1213533 :EIG00011: -3.1209746 -3.1209746 -3.1209268 -3.1209268 -3.1202679 :EIG00016: -3.1202246 -0.6606758 -0.5692718 -0.0391727 0.0781025 :EIG00021: 0.0947894 0.0947894 0.1505328 0.1593194 0.1593194 :EIG00026: 0.2837327 0.2866236 0.3285503 0.3442933 0.3442933 :EIG00031: 0.3776404 0.4275854 0.5277954 0.5277954 0.5881779 :EIG00036: 0.7359099 0.7980116 0.8921099 0.8921099 0.9149929 :EIG00041: 1.2867575 1.3449052 1.3578024 1.3700332 1.3755191 :EIG00046: 1.3789921 1.3789921 1.4300736 1.4678196 1.4678196 :EIG00051: 1.5871260 1.5871260 1.6774176 1.7094374 1.8902582 :EIG00056: 1.9661916 ******************************************************** :KPT : NUMBER OF K-POINTS: 819 ------- FeSe.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00022: 22 0.082092 0.146880 2.00000000 :BAN00023: 23 0.100469 0.157845 2.00000000 :BAN00024: 24 0.121240 0.179302 2.00000000 :BAN00025: 25 0.156524 0.240010 2.00000000 :BAN00026: 26 0.201363 0.287526 2.00000000 :BAN00027: 27 0.222401 0.300038 2.00000000 :BAN00028: 28 0.224558 0.328550 2.00000000 :BAN00029: 29 0.268201 0.358235 1.92532857 :BAN00030: 30 0.268201 0.358235 1.86094327 :BAN00031: 31 0.305670 0.453888 0.11782942 :BAN00032: 32 0.305935 0.455122 0.09589873 :BAN00033: 33 0.392349 0.527795 0.00000000 :BAN00034: 34 0.392349 0.527795 0.00000000 :BAN00035: 35 0.588178 0.851683 0.00000000 :BAN00036: 36 0.695046 0.862319 0.00000000 :BAN00037: 37 0.771348 0.970675 0.00000000 Energy to separate low and high energystates: -0.08917 :NLDA : NUMBER OF ELECTRONS = 60.000 :FLDA : F E R M I - ENERGY = 0.82889 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 60.000 :FER : F E R M I - ENERGY = 0.42217 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.045154 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3851 6.4398 6.1759 0.0345 2.1287 4.3112 0.0000 1.3618 1.2249 1.2411 2.3482 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0624 -0.6213 6.0476 -3.5344 0.0564 -0.6157 0.0065 -0.7518 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3227 0.0521 0.3923 0.1028 6.1195 0.2524 0.0281 0.1458 :VZZ001: EFG INSIDE SPHERE 1 = 0.555859 UP TO R = 2.38000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.647043 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.4031 2.187510.0434 0.0107 0.7446 1.4429 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: 1.2991 -0.5904 0.0147 -0.6849 9.9819 -3.1211 0.0002 -2.7265 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.1040 0.0794 2.1728 0.1000 0.0615 0.2125 0.0105 0.2511 :VZZ002: EFG INSIDE SPHERE 2 = -4.216228 UP TO R = 2.11000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 60.000000 :SUM : SUM OF EIGENVALUES = -103.135851675 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 76.9669493856 = 26.1511386399 sum_i Sigma_oo(i)*n(i)/2= 81.7733765654 *n/2= 81.7819330761 :EORB -0.707789609712 ------- FeSe.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.460630544 Ry :2S 001: 2S -59.385617259 Ry :2PP001: 2P* -51.087689633 Ry :2P 001: 2P -50.170279726 Ry :3S 001: 3S -6.057520972 Ry 2.ATOM Se 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 1417.502 0.000 0.000 -1417.502 :1S 002: 1S -918.025123368 Ry :2S 002: 2S -117.290921137 Ry :2PP002: 2P* -105.138484584 Ry :2P 002: 2P -102.069107464 Ry :3S 002: 3S -14.904345123 Ry :3PP002: 3P* -10.749049411 Ry :3P 002: 3P -10.317502773 Ry ------- FeSe.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.823601 0.000000 14883.056282 14888.879884 :RTO002: 2 54.271276 0.000000 39112.288796 39166.560072 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 6.6155632 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0442212 :NTO002: TOTAL CHARGE IN SPHERE 2 = 31.6466456 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 120.00000 119.99730 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 6.6180063 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0448558 :OTO002: TOTAL CHARGE IN SPHERE 2 = 31.6461411 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 120.00000 120.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0004515 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0004482 :DIS : CHARGE DISTANCE ( 0.0004515 for atom 1 spin 1) 0.0004498 :BIG check (qbig,qrms,qtot) 0.150D-03 0.318D-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 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 8.77571 DISTAN 0.0000952 :CHARG: CLM CHARGE TOTAL 3.20592 DISTAN 0.0001011 :REDuction and DMIX in Broyd: 1.0991 0.2000 :INFO : Dynamic rescale 0.318D+01 :INFO : Number of Memory Steps 8 Skipping 313 :INFO : Reduction 0.9970 Expected 0.0189 Next 0.0105 All 0.9972 :INFO : Bounds 0.842D-01 0.200D+00 0.954D+01 0.842D-01 :DIRM : MEMORY 8/8 RESCALE 3.182 RED 0.997 PRED 0.019 NEXT 0.010 :INFO : DMIXM and Projections 0.842D-01 0.105D-01 :DIRP : |BROYD|= 0.495D-04 |PRATT|= 0.147D-03 ANGLE= 142.7 DEGREES :DIRB : |BROYD|= 0.203D-03 |PRATT|= 0.525D-03 ANGLE= 131.4 DEGREES MSEC1 MIXING SCHEME WITH 0.084 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 6.6179979 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0448651 :CTO002: TOTAL CHARGE IN SPHERE 2 = 31.6461359 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 120.00000 120.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14812.660879 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 370.068 0.000 0.000 370.068 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 0.000 370.068 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 370.068000000 partial forces ------- FeSe.scf0 -------- --------- :ITE838:838. ITERATION --------- :NATO : 2 INDEPENDEND AND 4 TOTAL ATOMS IN UNITCELL SUBSTANCE: FeSe LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.12881 7.12881 10.43450 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 530.28024 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 80 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.31324E+00 :EFG001: EFG = 0.45896 *10**21 V / m**2 V20 TOT/SRF= 0.39747 -0.05149 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.22948 0.00000 0.00000 -0.22948 0.00000 0.00000 0.00000 -0.22948 0.00000 0.00000 -0.22948 0.00000 0.00000 0.00000 0.45896 0.00000 0.00000 0.45896 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 Se VCOUL-ZERO = 0.13071E+00 :EFG002: EFG = -4.11385 *10**21 V / m**2 V20 TOT/SRF= -3.56270 0.01038 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 2.05693 0.00000 0.00000 2.05693 0.00000 0.00000 0.00000 2.05693 0.00000 0.00000 2.05693 0.00000 0.00000 0.00000 -4.11385 0.00000 0.00000 -4.11385 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 1787.462 0.000 0.000 1787.462 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.5503572E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.5503572E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4440274E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4440274E-03 :DEN : DENSITY INTEGRALS = -6223.964432 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.65961 0.65246 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.42742 -0.65961 -0.76782 v5,v5c,v5x 0.17321 0.65246 -0.47925 :VZERY:v0,v0c,v0x -0.69294 0.00000 -0.69294 v5,v5c,v5x -0.69294 0.00000 -0.69294 :VZERX:v0,v0c,v0x 0.07552 0.75346 -0.67794 v5,v5c,v5x 0.07552 0.75346 -0.67794 ------- FeSe.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5675 E(BOTTOM)= -3.605 E(TOP)= -3.530 LOCAL ORBITAL :E2_0001: E( 2)= 0.2350 E(BOTTOM)= -0.010 E(TOP)= 0.480 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Se :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= 0.3000 APW+lo :E2_0002: E( 2)= -3.1250 E(BOTTOM)= -3.160 E(TOP)= -3.090 LOCAL ORBITAL :E0_0002: E( 0)= -1.0100 E(BOTTOM)= -1.550 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 551LOs: 54 RKM= 7.99 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5712847 -3.5712847 -3.5628141 -3.5628141 -3.5593310 :EIG00006: -3.5574507 -3.1218907 -3.1218312 -3.1213775 -3.1213564 :EIG00011: -3.1209783 -3.1209783 -3.1209305 -3.1209305 -3.1202719 :EIG00016: -3.1202286 -0.6606764 -0.5692728 -0.0391732 0.0781038 :EIG00021: 0.0947918 0.0947918 0.1505364 0.1593204 0.1593204 :EIG00026: 0.2837361 0.2866257 0.3285532 0.3442962 0.3442962 :EIG00031: 0.3776434 0.4275832 0.5277958 0.5277958 0.5881783 :EIG00036: 0.7359110 0.7980122 0.8921102 0.8921102 0.9149937 :EIG00041: 1.2867551 1.3449038 1.3578010 1.3700328 1.3755183 :EIG00046: 1.3789943 1.3789943 1.4300746 1.4678183 1.4678183 :EIG00051: 1.5871242 1.5871242 1.6774181 1.7094378 1.8902582 :EIG00056: 1.9661918 ******************************************************** :KPT : NUMBER OF K-POINTS: 819 ------- FeSe.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00022: 22 0.082094 0.146881 2.00000000 :BAN00023: 23 0.100469 0.157849 2.00000000 :BAN00024: 24 0.121242 0.179303 2.00000000 :BAN00025: 25 0.156528 0.240014 2.00000000 :BAN00026: 26 0.201366 0.287530 2.00000000 :BAN00027: 27 0.222404 0.300039 2.00000000 :BAN00028: 28 0.224562 0.328553 2.00000000 :BAN00029: 29 0.268205 0.358238 1.92532576 :BAN00030: 30 0.268205 0.358238 1.86093164 :BAN00031: 31 0.305674 0.453888 0.11782766 :BAN00032: 32 0.305938 0.455122 0.09589824 :BAN00033: 33 0.392351 0.527796 0.00000000 :BAN00034: 34 0.392351 0.527796 0.00000000 :BAN00035: 35 0.588178 0.851684 0.00000000 :BAN00036: 36 0.695046 0.862318 0.00000000 :BAN00037: 37 0.771347 0.970676 0.00000000 Energy to separate low and high energystates: -0.08917 :NLDA : NUMBER OF ELECTRONS = 60.000 :FLDA : F E R M I - ENERGY = 0.82889 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 60.000 :FER : F E R M I - ENERGY = 0.42218 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.045127 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3851 6.4398 6.1759 0.0345 2.1287 4.3112 0.0000 1.3618 1.2249 1.2411 2.3482 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0624 -0.6213 6.0476 -3.5344 0.0564 -0.6157 0.0065 -0.7518 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3227 0.0521 0.3923 0.1028 6.1195 0.2524 0.0281 0.1458 :VZZ001: EFG INSIDE SPHERE 1 = 0.556239 UP TO R = 2.38000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.647061 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.4031 2.187510.0434 0.0107 0.7446 1.4429 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: 1.2991 -0.5904 0.0147 -0.6849 9.9819 -3.1211 0.0002 -2.7265 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.1040 0.0794 2.1728 0.1000 0.0615 0.2125 0.0105 0.2511 :VZZ002: EFG INSIDE SPHERE 2 = -4.216674 UP TO R = 2.11000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 60.000000 :SUM : SUM OF EIGENVALUES = -103.135841469 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 76.9669493856 = 26.1511386399 sum_i Sigma_oo(i)*n(i)/2= 81.7733765654 *n/2= 81.7819330761 :EORB -0.707789609712 ------- FeSe.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.460632960 Ry :2S 001: 2S -59.385618561 Ry :2PP001: 2P* -51.087691130 Ry :2P 001: 2P -50.170281204 Ry :3S 001: 3S -6.057518026 Ry 2.ATOM Se 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 1417.454 0.000 0.000 -1417.454 :1S 002: 1S -918.025128412 Ry :2S 002: 2S -117.290925023 Ry :2PP002: 2P* -105.138488619 Ry :2P 002: 2P -102.069111478 Ry :3S 002: 3S -14.904348686 Ry :3PP002: 3P* -10.749052978 Ry :3P 002: 3P -10.317506340 Ry ------- FeSe.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.823555 0.000000 14883.056369 14888.879924 :RTO002: 2 54.271293 0.000000 39112.288838 39166.560130 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 6.6155821 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0441940 :NTO002: TOTAL CHARGE IN SPHERE 2 = 31.6466633 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 120.00000 119.99730 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 6.6179979 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0448651 :OTO002: TOTAL CHARGE IN SPHERE 2 = 31.6461359 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 120.00000 120.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0004782 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0004686 :DIS : CHARGE DISTANCE ( 0.0004782 for atom 1 spin 1) 0.0004734 :BIG check (qbig,qrms,qtot) 0.159D-03 0.335D-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 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 8.77571 DISTAN 0.0000993 :CHARG: CLM CHARGE TOTAL 3.20592 DISTAN 0.0001061 :REDuction and DMIX in Broyd: 1.0991 0.2000 :INFO : Dynamic rescale 0.318D+01 :INFO : Number of Memory Steps 8 Skipping 314 :INFO : Reduction 1.0465 Expected 0.0105 Next 0.0112 All 1.0489 :INFO : Bounds 0.803D-01 0.200D+00 0.893D+01 0.803D-01 :DIRM : MEMORY 8/8 RESCALE 3.176 RED 1.046 PRED 0.010 NEXT 0.011 :INFO : DMIXM and Projections 0.803D-01 0.112D-01 :DIRP : |BROYD|= 0.916D-05 |PRATT|= 0.146D-03 ANGLE= 51.3 DEGREES :DIRB : |BROYD|= 0.356D-04 |PRATT|= 0.525D-03 ANGLE= 46.2 DEGREES MSEC1 MIXING SCHEME WITH 0.080 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 6.6179990 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0448633 :CTO002: TOTAL CHARGE IN SPHERE 2 = 31.6461371 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 120.00000 120.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14812.660873 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 370.008 0.000 0.000 370.008 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 370.008 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 370.008000000 partial forces ------- FeSe.scf0 -------- --------- :ITE839:839. ITERATION --------- :NATO : 2 INDEPENDEND AND 4 TOTAL ATOMS IN UNITCELL SUBSTANCE: FeSe LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.12881 7.12881 10.43450 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 530.28024 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 80 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.31324E+00 :EFG001: EFG = 0.45897 *10**21 V / m**2 V20 TOT/SRF= 0.39748 -0.05149 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.22949 0.00000 0.00000 -0.22949 0.00000 0.00000 0.00000 -0.22949 0.00000 0.00000 -0.22949 0.00000 0.00000 0.00000 0.45897 0.00000 0.00000 0.45897 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 Se VCOUL-ZERO = 0.13071E+00 :EFG002: EFG = -4.11422 *10**21 V / m**2 V20 TOT/SRF= -3.56302 0.01038 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 2.05711 0.00000 0.00000 2.05711 0.00000 0.00000 0.00000 2.05711 0.00000 0.00000 2.05711 0.00000 0.00000 0.00000 -4.11422 0.00000 0.00000 -4.11422 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 1787.458 0.000 0.000 1787.458 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.5503576E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.5503576E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4440258E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4440258E-03 :DEN : DENSITY INTEGRALS = -6223.964472 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.65961 0.65246 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.42742 -0.65961 -0.76782 v5,v5c,v5x 0.17321 0.65246 -0.47925 :VZERY:v0,v0c,v0x -0.69294 0.00000 -0.69294 v5,v5c,v5x -0.69294 0.00000 -0.69294 :VZERX:v0,v0c,v0x 0.07552 0.75346 -0.67794 v5,v5c,v5x 0.07552 0.75346 -0.67794 ------- FeSe.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5675 E(BOTTOM)= -3.605 E(TOP)= -3.530 LOCAL ORBITAL :E2_0001: E( 2)= 0.2350 E(BOTTOM)= -0.010 E(TOP)= 0.480 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Se :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= 0.3000 APW+lo :E2_0002: E( 2)= -3.1250 E(BOTTOM)= -3.160 E(TOP)= -3.090 LOCAL ORBITAL :E0_0002: E( 0)= -1.0100 E(BOTTOM)= -1.550 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 551LOs: 54 RKM= 7.99 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5712850 -3.5712850 -3.5628145 -3.5628145 -3.5593316 :EIG00006: -3.5574513 -3.1218900 -3.1218305 -3.1213767 -3.1213557 :EIG00011: -3.1209775 -3.1209775 -3.1209297 -3.1209297 -3.1202710 :EIG00016: -3.1202277 -0.6606762 -0.5692725 -0.0391731 0.0781037 :EIG00021: 0.0947915 0.0947915 0.1505359 0.1593203 0.1593203 :EIG00026: 0.2837356 0.2866253 0.3285529 0.3442958 0.3442958 :EIG00031: 0.3776430 0.4275835 0.5277958 0.5277958 0.5881783 :EIG00036: 0.7359110 0.7980121 0.8921102 0.8921102 0.9149935 :EIG00041: 1.2867555 1.3449040 1.3578013 1.3700328 1.3755184 :EIG00046: 1.3789940 1.3789940 1.4300745 1.4678185 1.4678185 :EIG00051: 1.5871245 1.5871245 1.6774180 1.7094378 1.8902583 :EIG00056: 1.9661917 ******************************************************** :KPT : NUMBER OF K-POINTS: 819 ------- FeSe.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00022: 22 0.082093 0.146881 2.00000000 :BAN00023: 23 0.100469 0.157848 2.00000000 :BAN00024: 24 0.121241 0.179303 2.00000000 :BAN00025: 25 0.156527 0.240013 2.00000000 :BAN00026: 26 0.201366 0.287529 2.00000000 :BAN00027: 27 0.222403 0.300039 2.00000000 :BAN00028: 28 0.224561 0.328553 2.00000000 :BAN00029: 29 0.268204 0.358238 1.92532692 :BAN00030: 30 0.268204 0.358238 1.86093457 :BAN00031: 31 0.305673 0.453888 0.11782883 :BAN00032: 32 0.305938 0.455122 0.09589892 :BAN00033: 33 0.392351 0.527796 0.00000000 :BAN00034: 34 0.392351 0.527796 0.00000000 :BAN00035: 35 0.588178 0.851684 0.00000000 :BAN00036: 36 0.695046 0.862318 0.00000000 :BAN00037: 37 0.771347 0.970676 0.00000000 Energy to separate low and high energystates: -0.08917 :NLDA : NUMBER OF ELECTRONS = 60.000 :FLDA : F E R M I - ENERGY = 0.82889 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 60.000 :FER : F E R M I - ENERGY = 0.42218 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.045131 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3851 6.4398 6.1759 0.0345 2.1287 4.3112 0.0000 1.3618 1.2249 1.2411 2.3482 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0624 -0.6213 6.0476 -3.5344 0.0564 -0.6157 0.0065 -0.7518 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3227 0.0521 0.3923 0.1028 6.1195 0.2524 0.0281 0.1458 :VZZ001: EFG INSIDE SPHERE 1 = 0.556155 UP TO R = 2.38000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.647058 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.4031 2.187510.0434 0.0107 0.7446 1.4429 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: 1.2991 -0.5904 0.0147 -0.6849 9.9819 -3.1211 0.0002 -2.7265 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.1040 0.0794 2.1728 0.1000 0.0615 0.2125 0.0105 0.2511 :VZZ002: EFG INSIDE SPHERE 2 = -4.216604 UP TO R = 2.11000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 60.000000 :SUM : SUM OF EIGENVALUES = -103.135836283 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 76.9669493856 = 26.1511386399 sum_i Sigma_oo(i)*n(i)/2= 81.7733765654 *n/2= 81.7819330761 :EORB -0.707789609712 ------- FeSe.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.460632680 Ry :2S 001: 2S -59.385618401 Ry :2PP001: 2P* -51.087690948 Ry :2P 001: 2P -50.170281024 Ry :3S 001: 3S -6.057518457 Ry 2.ATOM Se 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 1417.449 0.000 0.000 -1417.449 :1S 002: 1S -918.025127232 Ry :2S 002: 2S -117.290924107 Ry :2PP002: 2P* -105.138487667 Ry :2P 002: 2P -102.069110532 Ry :3S 002: 3S -14.904347897 Ry :3PP002: 3P* -10.749052188 Ry :3P 002: 3P -10.317505551 Ry ------- FeSe.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.823562 0.000000 14883.056355 14888.879917 :RTO002: 2 54.271284 0.000000 39112.288829 39166.560114 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 6.6155797 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0441983 :NTO002: TOTAL CHARGE IN SPHERE 2 = 31.6466603 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 120.00000 119.99730 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 6.6179990 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0448633 :OTO002: TOTAL CHARGE IN SPHERE 2 = 31.6461371 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 120.00000 120.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0004738 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0004648 :DIS : CHARGE DISTANCE ( 0.0004738 for atom 1 spin 1) 0.0004693 :BIG check (qbig,qrms,qtot) 0.158D-03 0.332D-03 0.469D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 8.77571 DISTAN 0.0000986 :CHARG: CLM CHARGE TOTAL 3.20592 DISTAN 0.0001052 :REDuction and DMIX in Broyd: 1.0991 0.2000 :INFO : Dynamic rescale 0.317D+01 :INFO : Number of Memory Steps 8 Skipping 315 :INFO : Reduction 0.9926 Expected 0.0112 Next 0.0059 All 0.9919 :INFO : Bounds 0.809D-01 0.200D+00 0.170D+02 0.809D-01 :DIRM : MEMORY 8/8 RESCALE 3.169 RED 0.993 PRED 0.011 NEXT 0.006 :INFO : DMIXM and Projections 0.809D-01 0.590D-02 :DIRP : |BROYD|= 0.365D-04 |PRATT|= 0.146D-03 ANGLE= 25.8 DEGREES :DIRB : |BROYD|= 0.972D-04 |PRATT|= 0.525D-03 ANGLE= 47.1 DEGREES MSEC1 MIXING SCHEME WITH 0.081 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 6.6179984 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0448608 :CTO002: TOTAL CHARGE IN SPHERE 2 = 31.6461400 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 120.00000 120.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14812.660873 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 370.009 0.000 0.000 370.009 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 0.000 370.009 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 370.009000000 partial forces ------- FeSe.scf0 -------- --------- :ITE840:840. ITERATION --------- :NATO : 2 INDEPENDEND AND 4 TOTAL ATOMS IN UNITCELL SUBSTANCE: FeSe LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.12881 7.12881 10.43450 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 530.28024 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 80 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.31323E+00 :EFG001: EFG = 0.45882 *10**21 V / m**2 V20 TOT/SRF= 0.39735 -0.05149 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.22941 0.00000 0.00000 -0.22941 0.00000 0.00000 0.00000 -0.22941 0.00000 0.00000 -0.22941 0.00000 0.00000 0.00000 0.45882 0.00000 0.00000 0.45882 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 Se VCOUL-ZERO = 0.13071E+00 :EFG002: EFG = -4.11601 *10**21 V / m**2 V20 TOT/SRF= -3.56457 0.01038 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 2.05800 0.00000 0.00000 2.05800 0.00000 0.00000 0.00000 2.05800 0.00000 0.00000 2.05800 0.00000 0.00000 0.00000 -4.11601 0.00000 0.00000 -4.11601 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 1787.574 0.000 0.000 1787.574 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.5503514E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.5503514E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4440270E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4440270E-03 :DEN : DENSITY INTEGRALS = -6223.964489 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.65961 0.65246 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.42743 -0.65961 -0.76782 v5,v5c,v5x 0.17321 0.65246 -0.47925 :VZERY:v0,v0c,v0x -0.69294 0.00000 -0.69294 v5,v5c,v5x -0.69294 0.00000 -0.69294 :VZERX:v0,v0c,v0x 0.07552 0.75346 -0.67794 v5,v5c,v5x 0.07552 0.75346 -0.67794 ------- FeSe.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5675 E(BOTTOM)= -3.605 E(TOP)= -3.530 LOCAL ORBITAL :E2_0001: E( 2)= 0.2350 E(BOTTOM)= -0.010 E(TOP)= 0.480 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Se :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= 0.3000 APW+lo :E2_0002: E( 2)= -3.1250 E(BOTTOM)= -3.160 E(TOP)= -3.090 LOCAL ORBITAL :E0_0002: E( 0)= -1.0100 E(BOTTOM)= -1.550 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 551LOs: 54 RKM= 7.99 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5712867 -3.5712867 -3.5628162 -3.5628162 -3.5593333 :EIG00006: -3.5574530 -3.1218887 -3.1218292 -3.1213755 -3.1213544 :EIG00011: -3.1209757 -3.1209757 -3.1209280 -3.1209280 -3.1202691 :EIG00016: -3.1202258 -0.6606758 -0.5692719 -0.0391726 0.0781030 :EIG00021: 0.0947904 0.0947904 0.1505338 0.1593200 0.1593200 :EIG00026: 0.2837341 0.2866246 0.3285511 0.3442944 0.3442944 :EIG00031: 0.3776412 0.4275851 0.5277958 0.5277958 0.5881783 :EIG00036: 0.7359104 0.7980119 0.8921102 0.8921102 0.9149933 :EIG00041: 1.2867570 1.3449048 1.3578021 1.3700333 1.3755190 :EIG00046: 1.3789930 1.3789930 1.4300742 1.4678194 1.4678194 :EIG00051: 1.5871258 1.5871258 1.6774184 1.7094377 1.8902589 :EIG00056: 1.9661918 ******************************************************** :KPT : NUMBER OF K-POINTS: 819 ------- FeSe.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00022: 22 0.082092 0.146880 2.00000000 :BAN00023: 23 0.100469 0.157846 2.00000000 :BAN00024: 24 0.121240 0.179302 2.00000000 :BAN00025: 25 0.156525 0.240011 2.00000000 :BAN00026: 26 0.201364 0.287528 2.00000000 :BAN00027: 27 0.222402 0.300039 2.00000000 :BAN00028: 28 0.224559 0.328551 2.00000000 :BAN00029: 29 0.268203 0.358237 1.92532944 :BAN00030: 30 0.268203 0.358237 1.86094361 :BAN00031: 31 0.305671 0.453888 0.11783187 :BAN00032: 32 0.305936 0.455122 0.09590087 :BAN00033: 33 0.392349 0.527796 0.00000000 :BAN00034: 34 0.392349 0.527796 0.00000000 :BAN00035: 35 0.588178 0.851684 0.00000000 :BAN00036: 36 0.695046 0.862319 0.00000000 :BAN00037: 37 0.771348 0.970675 0.00000000 Energy to separate low and high energystates: -0.08917 :NLDA : NUMBER OF ELECTRONS = 60.000 :FLDA : F E R M I - ENERGY = 0.82889 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 60.000 :FER : F E R M I - ENERGY = 0.42217 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.045147 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3851 6.4398 6.1759 0.0345 2.1287 4.3112 0.0000 1.3618 1.2249 1.2411 2.3482 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0624 -0.6213 6.0476 -3.5344 0.0564 -0.6157 0.0065 -0.7518 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3227 0.0521 0.3923 0.1028 6.1195 0.2524 0.0281 0.1458 :VZZ001: EFG INSIDE SPHERE 1 = 0.556115 UP TO R = 2.38000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.647048 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.4031 2.187510.0434 0.0107 0.7446 1.4429 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: 1.2991 -0.5904 0.0147 -0.6849 9.9819 -3.1211 0.0002 -2.7265 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.1040 0.0794 2.1728 0.1000 0.0615 0.2125 0.0105 0.2511 :VZZ002: EFG INSIDE SPHERE 2 = -4.216302 UP TO R = 2.11000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 60.000000 :SUM : SUM OF EIGENVALUES = -103.135843053 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 76.9669493856 = 26.1511386399 sum_i Sigma_oo(i)*n(i)/2= 81.7733765654 *n/2= 81.7819330761 :EORB -0.707789609712 ------- FeSe.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.460632585 Ry :2S 001: 2S -59.385618516 Ry :2PP001: 2P* -51.087691009 Ry :2P 001: 2P -50.170281090 Ry :3S 001: 3S -6.057520066 Ry 2.ATOM Se 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 1417.512 0.000 0.000 -1417.512 :1S 002: 1S -918.025127485 Ry :2S 002: 2S -117.290923940 Ry :2PP002: 2P* -105.138487601 Ry :2P 002: 2P -102.069110452 Ry :3S 002: 3S -14.904346257 Ry :3PP002: 3P* -10.749050555 Ry :3P 002: 3P -10.317503894 Ry ------- FeSe.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.823585 0.000000 14883.056353 14888.879939 :RTO002: 2 54.271278 0.000000 39112.288852 39166.560131 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 6.6155686 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0442134 :NTO002: TOTAL CHARGE IN SPHERE 2 = 31.6466507 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 120.00000 119.99730 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 6.6179984 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0448608 :OTO002: TOTAL CHARGE IN SPHERE 2 = 31.6461400 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 120.00000 120.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0004613 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0004536 :DIS : CHARGE DISTANCE ( 0.0004613 for atom 1 spin 1) 0.0004575 :BIG check (qbig,qrms,qtot) 0.154D-03 0.324D-03 0.457D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 8.77573 DISTAN 0.0000958 :CHARG: CLM CHARGE TOTAL 3.20592 DISTAN 0.0001027 :REDuction and DMIX in Broyd: 1.0991 0.2000 :INFO : Dynamic rescale 0.315D+01 :INFO : Number of Memory Steps 8 Skipping 316 :INFO : Reduction 0.9738 Expected 0.0059 Next 0.0072 All 0.9758 :INFO : Bounds 0.829D-01 0.200D+00 0.139D+02 0.829D-01 :DIRM : MEMORY 8/8 RESCALE 3.152 RED 0.974 PRED 0.006 NEXT 0.007 :INFO : DMIXM and Projections 0.829D-01 0.717D-02 :DIRP : |BROYD|= 0.293D-04 |PRATT|= 0.144D-03 ANGLE= 21.5 DEGREES :DIRB : |BROYD|= 0.957D-04 |PRATT|= 0.525D-03 ANGLE= 41.3 DEGREES MSEC1 MIXING SCHEME WITH 0.083 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 6.6179954 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0448584 :CTO002: TOTAL CHARGE IN SPHERE 2 = 31.6461439 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 120.00000 120.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14812.660877 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 370.062 0.000 0.000 370.062 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 370.062 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 370.062000000 partial forces ------- FeSe.scf0 -------- --------- :ITE841:841. ITERATION --------- :NATO : 2 INDEPENDEND AND 4 TOTAL ATOMS IN UNITCELL SUBSTANCE: FeSe LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.12881 7.12881 10.43450 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 530.28024 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 80 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.31323E+00 :EFG001: EFG = 0.45888 *10**21 V / m**2 V20 TOT/SRF= 0.39740 -0.05149 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.22944 0.00000 0.00000 -0.22944 0.00000 0.00000 0.00000 -0.22944 0.00000 0.00000 -0.22944 0.00000 0.00000 0.00000 0.45888 0.00000 0.00000 0.45888 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 Se VCOUL-ZERO = 0.13071E+00 :EFG002: EFG = -4.11749 *10**21 V / m**2 V20 TOT/SRF= -3.56585 0.01037 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 2.05874 0.00000 0.00000 2.05874 0.00000 0.00000 0.00000 2.05874 0.00000 0.00000 2.05874 0.00000 0.00000 0.00000 -4.11749 0.00000 0.00000 -4.11749 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 1787.581 0.000 0.000 1787.581 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.5503464E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.5503464E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4440266E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4440266E-03 :DEN : DENSITY INTEGRALS = -6223.964573 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.65961 0.65246 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.42743 -0.65961 -0.76782 v5,v5c,v5x 0.17321 0.65246 -0.47925 :VZERY:v0,v0c,v0x -0.69294 0.00000 -0.69294 v5,v5c,v5x -0.69294 0.00000 -0.69294 :VZERX:v0,v0c,v0x 0.07552 0.75346 -0.67794 v5,v5c,v5x 0.07552 0.75346 -0.67794 ------- FeSe.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5675 E(BOTTOM)= -3.605 E(TOP)= -3.530 LOCAL ORBITAL :E2_0001: E( 2)= 0.2350 E(BOTTOM)= -0.010 E(TOP)= 0.480 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Se :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= 0.3000 APW+lo :E2_0002: E( 2)= -3.1250 E(BOTTOM)= -3.160 E(TOP)= -3.090 LOCAL ORBITAL :E0_0002: E( 0)= -1.0100 E(BOTTOM)= -1.550 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 551LOs: 54 RKM= 7.99 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5712875 -3.5712875 -3.5628170 -3.5628170 -3.5593349 :EIG00006: -3.5574547 -3.1218868 -3.1218273 -3.1213735 -3.1213524 :EIG00011: -3.1209734 -3.1209734 -3.1209256 -3.1209256 -3.1202666 :EIG00016: -3.1202233 -0.6606749 -0.5692708 -0.0391720 0.0781031 :EIG00021: 0.0947898 0.0947898 0.1505330 0.1593201 0.1593201 :EIG00026: 0.2837327 0.2866238 0.3285505 0.3442935 0.3442935 :EIG00031: 0.3776404 0.4275863 0.5277959 0.5277959 0.5881786 :EIG00036: 0.7359104 0.7980116 0.8921104 0.8921104 0.9149930 :EIG00041: 1.2867580 1.3449051 1.3578029 1.3700335 1.3755193 :EIG00046: 1.3789927 1.3789927 1.4300741 1.4678200 1.4678200 :EIG00051: 1.5871267 1.5871267 1.6774187 1.7094378 1.8902596 :EIG00056: 1.9661919 ******************************************************** :KPT : NUMBER OF K-POINTS: 819 ------- FeSe.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00022: 22 0.082092 0.146880 2.00000000 :BAN00023: 23 0.100469 0.157845 2.00000000 :BAN00024: 24 0.121240 0.179302 2.00000000 :BAN00025: 25 0.156524 0.240010 2.00000000 :BAN00026: 26 0.201363 0.287527 2.00000000 :BAN00027: 27 0.222401 0.300039 2.00000000 :BAN00028: 28 0.224558 0.328550 2.00000000 :BAN00029: 29 0.268201 0.358236 1.92533187 :BAN00030: 30 0.268201 0.358236 1.86095010 :BAN00031: 31 0.305670 0.453888 0.11783416 :BAN00032: 32 0.305935 0.455122 0.09590196 :BAN00033: 33 0.392349 0.527796 0.00000000 :BAN00034: 34 0.392349 0.527796 0.00000000 :BAN00035: 35 0.588179 0.851684 0.00000000 :BAN00036: 36 0.695047 0.862319 0.00000000 :BAN00037: 37 0.771348 0.970676 0.00000000 Energy to separate low and high energystates: -0.08917 :NLDA : NUMBER OF ELECTRONS = 60.000 :FLDA : F E R M I - ENERGY = 0.82889 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 60.000 :FER : F E R M I - ENERGY = 0.42217 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.045157 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3851 6.4398 6.1759 0.0345 2.1287 4.3112 0.0000 1.3618 1.2249 1.2411 2.3482 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0624 -0.6213 6.0476 -3.5344 0.0564 -0.6157 0.0065 -0.7518 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3227 0.0521 0.3923 0.1028 6.1195 0.2524 0.0281 0.1458 :VZZ001: EFG INSIDE SPHERE 1 = 0.555825 UP TO R = 2.38000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.647040 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.4031 2.187510.0434 0.0107 0.7446 1.4429 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: 1.2991 -0.5904 0.0147 -0.6849 9.9819 -3.1211 0.0002 -2.7265 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.1040 0.0794 2.1728 0.1000 0.0615 0.2125 0.0105 0.2511 :VZZ002: EFG INSIDE SPHERE 2 = -4.216105 UP TO R = 2.11000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 60.000000 :SUM : SUM OF EIGENVALUES = -103.135816649 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 76.9669493856 = 26.1511386399 sum_i Sigma_oo(i)*n(i)/2= 81.7733765654 *n/2= 81.7819330761 :EORB -0.707789609712 ------- FeSe.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.460632860 Ry :2S 001: 2S -59.385618811 Ry :2PP001: 2P* -51.087691287 Ry :2P 001: 2P -50.170281369 Ry :3S 001: 3S -6.057521119 Ry 2.ATOM Se 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 1417.511 0.000 0.000 -1417.511 :1S 002: 1S -918.025126094 Ry :2S 002: 2S -117.290922508 Ry :2PP002: 2P* -105.138486205 Ry :2P 002: 2P -102.069109050 Ry :3S 002: 3S -14.904343961 Ry :3PP002: 3P* -10.749048266 Ry :3P 002: 3P -10.317501592 Ry ------- FeSe.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.823602 0.000000 14883.056348 14888.879950 :RTO002: 2 54.271250 0.000000 39112.288864 39166.560114 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 6.6155625 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0442244 :NTO002: TOTAL CHARGE IN SPHERE 2 = 31.6466428 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 120.00000 119.99730 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 6.6179954 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0448584 :OTO002: TOTAL CHARGE IN SPHERE 2 = 31.6461439 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 120.00000 120.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0004520 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0004431 :DIS : CHARGE DISTANCE ( 0.0004520 for atom 1 spin 1) 0.0004476 :BIG check (qbig,qrms,qtot) 0.151D-03 0.316D-03 0.448D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 8.77575 DISTAN 0.0000935 :CHARG: CLM CHARGE TOTAL 3.20592 DISTAN 0.0001003 :REDuction and DMIX in Broyd: 1.0991 0.2000 :INFO : Dynamic rescale 0.331D+01 :INFO : Number of Memory Steps 8 Skipping 317 :INFO : Reduction 0.9761 Expected 0.0072 Next 0.1267 All 0.9767 :INFO : Bounds 0.849D-01 0.200D+00 0.789D+00 0.849D-01 :DIRM : MEMORY 8/8 RESCALE 3.312 RED 0.976 PRED 0.007 NEXT 0.127 :INFO : DMIXM and Projections 0.849D-01 0.127D+00 :DIRP : |BROYD|= 0.107D-02 |PRATT|= 0.151D-03 ANGLE= 19.6 DEGREES :DIRB : |BROYD|= 0.378D-02 |PRATT|= 0.527D-03 ANGLE= 41.4 DEGREES MSEC1 MIXING SCHEME WITH 0.085 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 6.6179148 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0447370 :CTO002: TOTAL CHARGE IN SPHERE 2 = 31.6463056 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 120.00000 120.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14812.660880 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 370.070 0.000 0.000 370.070 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 370.070 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 370.070000000 partial forces ------- FeSe.scf0 -------- --------- :ITE842:842. ITERATION --------- :NATO : 2 INDEPENDEND AND 4 TOTAL ATOMS IN UNITCELL SUBSTANCE: FeSe LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.12881 7.12881 10.43450 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 530.28024 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 80 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.31316E+00 :EFG001: EFG = 0.46119 *10**21 V / m**2 V20 TOT/SRF= 0.39941 -0.05146 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.23060 0.00000 0.00000 -0.23060 0.00000 0.00000 0.00000 -0.23060 0.00000 0.00000 -0.23060 0.00000 0.00000 0.00000 0.46119 0.00000 0.00000 0.46119 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 Se VCOUL-ZERO = 0.13075E+00 :EFG002: EFG = -4.17142 *10**21 V / m**2 V20 TOT/SRF= -3.61255 0.01020 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 2.08571 0.00000 0.00000 2.08571 0.00000 0.00000 0.00000 2.08571 0.00000 0.00000 2.08571 0.00000 0.00000 0.00000 -4.17142 0.00000 0.00000 -4.17142 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 1788.629 0.000 0.000 1788.629 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.5501939E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.5501939E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4440028E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4440028E-03 :DEN : DENSITY INTEGRALS = -6223.967815 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.65968 0.65260 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.42751 -0.65968 -0.76782 v5,v5c,v5x 0.17330 0.65260 -0.47930 :VZERY:v0,v0c,v0x -0.69294 0.00000 -0.69294 v5,v5c,v5x -0.69294 0.00000 -0.69294 :VZERX:v0,v0c,v0x 0.07551 0.75347 -0.67796 v5,v5c,v5x 0.07551 0.75347 -0.67796 ------- FeSe.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5675 E(BOTTOM)= -3.605 E(TOP)= -3.530 LOCAL ORBITAL :E2_0001: E( 2)= 0.2350 E(BOTTOM)= -0.010 E(TOP)= 0.480 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Se :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= 0.3000 APW+lo :E2_0002: E( 2)= -3.1250 E(BOTTOM)= -3.160 E(TOP)= -3.090 LOCAL ORBITAL :E0_0002: E( 0)= -1.0100 E(BOTTOM)= -1.550 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 551LOs: 54 RKM= 7.99 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5713321 -3.5713321 -3.5628615 -3.5628615 -3.5594116 :EIG00006: -3.5575313 -3.1218075 -3.1217480 -3.1212933 -3.1212722 :EIG00011: -3.1208793 -3.1208793 -3.1208315 -3.1208315 -3.1201680 :EIG00016: -3.1201247 -0.6606464 -0.5692332 -0.0391551 0.0780925 :EIG00021: 0.0947550 0.0947550 0.1504792 0.1593148 0.1593148 :EIG00026: 0.2836688 0.2865854 0.3285090 0.3442438 0.3442438 :EIG00031: 0.3775940 0.4276329 0.5277959 0.5277959 0.5881832 :EIG00036: 0.7359017 0.7979979 0.8921117 0.8921117 0.9149788 :EIG00041: 1.2868000 1.3449214 1.3578324 1.3700443 1.3755303 :EIG00046: 1.3789636 1.3789636 1.4300663 1.4678447 1.4678447 :EIG00051: 1.5871635 1.5871635 1.6774220 1.7094351 1.8902787 :EIG00056: 1.9661908 ******************************************************** :KPT : NUMBER OF K-POINTS: 819 ------- FeSe.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00022: 22 0.082064 0.146879 2.00000000 :BAN00023: 23 0.100459 0.157792 2.00000000 :BAN00024: 24 0.121212 0.179286 2.00000000 :BAN00025: 25 0.156471 0.239954 2.00000000 :BAN00026: 26 0.201311 0.287461 2.00000000 :BAN00027: 27 0.222357 0.300016 2.00000000 :BAN00028: 28 0.224497 0.328509 2.00000000 :BAN00029: 29 0.268142 0.358187 1.92532254 :BAN00030: 30 0.268142 0.358187 1.86104682 :BAN00031: 31 0.305603 0.453886 0.11777908 :BAN00032: 32 0.305868 0.455121 0.09584109 :BAN00033: 33 0.392306 0.527796 0.00000000 :BAN00034: 34 0.392306 0.527796 0.00000000 :BAN00035: 35 0.588183 0.851676 0.00000000 :BAN00036: 36 0.695043 0.862329 0.00000000 :BAN00037: 37 0.771358 0.970675 0.00000000 Energy to separate low and high energystates: -0.08916 :NLDA : NUMBER OF ELECTRONS = 60.000 :FLDA : F E R M I - ENERGY = 0.82885 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 60.000 :FER : F E R M I - ENERGY = 0.42213 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.045672 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3852 6.4399 6.1764 0.0345 2.1287 4.3112 0.0000 1.3619 1.2248 1.2410 2.3486 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0625 -0.6212 6.0476 -3.5344 0.0564 -0.6157 0.0065 -0.7518 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3227 0.0521 0.3923 0.1027 6.1200 0.2524 0.0281 0.1458 :VZZ001: EFG INSIDE SPHERE 1 = 0.545139 UP TO R = 2.38000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.646679 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.4031 2.187110.0434 0.0107 0.7445 1.4426 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: 1.2990 -0.5904 0.0147 -0.6848 9.9819 -3.1210 0.0002 -2.7262 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.1041 0.0794 2.1724 0.1000 0.0615 0.2124 0.0105 0.2511 :VZZ002: EFG INSIDE SPHERE 2 = -4.207111 UP TO R = 2.11000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 60.000000 :SUM : SUM OF EIGENVALUES = -103.135191779 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 76.9669493856 = 26.1511386399 sum_i Sigma_oo(i)*n(i)/2= 81.7733765654 *n/2= 81.7819330761 :EORB -0.707789609712 ------- FeSe.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.460629900 Ry :2S 001: 2S -59.385623103 Ry :2PP001: 2P* -51.087693862 Ry :2P 001: 2P -50.170284113 Ry :3S 001: 3S -6.057574131 Ry 2.ATOM Se 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 1417.890 0.000 0.000 -1417.890 :1S 002: 1S -918.025057686 Ry :2S 002: 2S -117.290858660 Ry :2PP002: 2P* -105.138422788 Ry :2P 002: 2P -102.069045580 Ry :3S 002: 3S -14.904252659 Ry :3PP002: 3P* -10.748957153 Ry :3P 002: 3P -10.317410026 Ry ------- FeSe.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.824403 0.000000 14883.055533 14888.879936 :RTO002: 2 54.270250 0.000000 39112.289189 39166.559440 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 6.6152565 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0447392 :NTO002: TOTAL CHARGE IN SPHERE 2 = 31.6462810 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 120.00000 119.99730 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 6.6179148 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0447370 :OTO002: TOTAL CHARGE IN SPHERE 2 = 31.6463056 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 120.00000 120.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0000317 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000284 :DIS : CHARGE DISTANCE ( 0.0000317 for atom 1 spin 1) 0.0000300 :BIG check (qbig,qrms,qtot) 0.106D-04 0.213D-04 0.300D-04 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 8.77615 DISTAN 0.0000165 :CHARG: CLM CHARGE TOTAL 3.20593 DISTAN 0.0000105 :REDuction and DMIX in Broyd: 1.0999 0.2000 :INFO : Dynamic rescale 0.320D+01 :INFO : Number of Memory Steps 8 Skipping 318 :INFO : Reduction 0.1453 Expected 0.1267 Next 0.9844 All 0.1121 :INFO : Bounds 0.170D+00 0.200D+00 0.102D+00 0.102D+00 :DIRM : MEMORY 8/8 RESCALE 3.197 RED 0.145 PRED 0.127 NEXT 0.984 :INFO : DMIXM and Projections 0.102D+00 0.984D+00 :DIRP : |BROYD|= 0.332D-04 |PRATT|= 0.309D-04 ANGLE= 24.6 DEGREES :DIRB : |BROYD|= 0.924D-04 |PRATT|= 0.705D-04 ANGLE= 33.5 DEGREES MSEC1 MIXING SCHEME WITH 0.102 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 6.6179211 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0447381 :CTO002: TOTAL CHARGE IN SPHERE 2 = 31.6463013 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 120.00000 120.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14812.660994 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 370.739 0.000 0.000 370.739 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 370.739 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 370.739000000 partial forces ------- FeSe.scf0 -------- --------- :ITE843:843. ITERATION --------- :NATO : 2 INDEPENDEND AND 4 TOTAL ATOMS IN UNITCELL SUBSTANCE: FeSe LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.12881 7.12881 10.43450 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 530.28024 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 80 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.31316E+00 :EFG001: EFG = 0.46133 *10**21 V / m**2 V20 TOT/SRF= 0.39952 -0.05146 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.23067 0.00000 0.00000 -0.23067 0.00000 0.00000 0.00000 -0.23067 0.00000 0.00000 -0.23067 0.00000 0.00000 0.00000 0.46133 0.00000 0.00000 0.46133 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 Se VCOUL-ZERO = 0.13075E+00 :EFG002: EFG = -4.17125 *10**21 V / m**2 V20 TOT/SRF= -3.61241 0.01021 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 2.08562 0.00000 0.00000 2.08562 0.00000 0.00000 0.00000 2.08562 0.00000 0.00000 2.08562 0.00000 0.00000 0.00000 -4.17125 0.00000 0.00000 -4.17125 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 1788.695 0.000 0.000 1788.695 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.5501687E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.5501687E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4440051E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4440051E-03 :DEN : DENSITY INTEGRALS = -6223.967715 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.65968 0.65260 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.42751 -0.65968 -0.76782 v5,v5c,v5x 0.17330 0.65260 -0.47930 :VZERY:v0,v0c,v0x -0.69294 0.00000 -0.69294 v5,v5c,v5x -0.69294 0.00000 -0.69294 :VZERX:v0,v0c,v0x 0.07551 0.75347 -0.67796 v5,v5c,v5x 0.07551 0.75347 -0.67796 ------- FeSe.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5675 E(BOTTOM)= -3.605 E(TOP)= -3.530 LOCAL ORBITAL :E2_0001: E( 2)= 0.2350 E(BOTTOM)= -0.010 E(TOP)= 0.480 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Se :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= 0.3000 APW+lo :E2_0002: E( 2)= -3.1250 E(BOTTOM)= -3.160 E(TOP)= -3.090 LOCAL ORBITAL :E0_0002: E( 0)= -1.0100 E(BOTTOM)= -1.550 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 551LOs: 54 RKM= 7.99 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5713335 -3.5713335 -3.5628628 -3.5628628 -3.5594141 :EIG00006: -3.5575339 -3.1218087 -3.1217492 -3.1212945 -3.1212735 :EIG00011: -3.1208807 -3.1208807 -3.1208330 -3.1208330 -3.1201694 :EIG00016: -3.1201261 -0.6606479 -0.5692348 -0.0391563 0.0780912 :EIG00021: 0.0947534 0.0947534 0.1504779 0.1593135 0.1593135 :EIG00026: 0.2836669 0.2865837 0.3285077 0.3442422 0.3442422 :EIG00031: 0.3775928 0.4276322 0.5277946 0.5277946 0.5881823 :EIG00036: 0.7359005 0.7979970 0.8921110 0.8921110 0.9149780 :EIG00041: 1.2867993 1.3449213 1.3578314 1.3700438 1.3755301 :EIG00046: 1.3789628 1.3789628 1.4300655 1.4678443 1.4678443 :EIG00051: 1.5871630 1.5871630 1.6774222 1.7094341 1.8902780 :EIG00056: 1.9661901 ******************************************************** :KPT : NUMBER OF K-POINTS: 819 ------- FeSe.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00022: 22 0.082062 0.146878 2.00000000 :BAN00023: 23 0.100458 0.157791 2.00000000 :BAN00024: 24 0.121211 0.179285 2.00000000 :BAN00025: 25 0.156469 0.239953 2.00000000 :BAN00026: 26 0.201309 0.287459 2.00000000 :BAN00027: 27 0.222356 0.300015 2.00000000 :BAN00028: 28 0.224496 0.328508 2.00000000 :BAN00029: 29 0.268140 0.358186 1.92532734 :BAN00030: 30 0.268140 0.358186 1.86105555 :BAN00031: 31 0.305601 0.453885 0.11778474 :BAN00032: 32 0.305866 0.455120 0.09584491 :BAN00033: 33 0.392304 0.527795 0.00000000 :BAN00034: 34 0.392304 0.527795 0.00000000 :BAN00035: 35 0.588182 0.851674 0.00000000 :BAN00036: 36 0.695042 0.862329 0.00000000 :BAN00037: 37 0.771357 0.970674 0.00000000 Energy to separate low and high energystates: -0.08916 :NLDA : NUMBER OF ELECTRONS = 60.000 :FLDA : F E R M I - ENERGY = 0.82885 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 60.000 :FER : F E R M I - ENERGY = 0.42229 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.045814 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3852 6.4396 6.1767 0.0345 2.1286 4.3110 0.0000 1.3652 1.2224 1.2408 2.3484 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0625 -0.6212 6.0476 -3.5344 0.0564 -0.6157 0.0065 -0.7518 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3227 0.0528 0.3920 0.1029 6.1203 0.2524 0.0281 0.1456 :VZZ001: EFG INSIDE SPHERE 1 = 0.391067 UP TO R = 2.38000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.646638 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.4031 2.187110.0434 0.0107 0.7443 1.4428 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: 1.2990 -0.5904 0.0147 -0.6848 9.9819 -3.1210 0.0002 -2.7262 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.1041 0.0796 2.1724 0.0999 0.0615 0.2125 0.0104 0.2512 :VZZ002: EFG INSIDE SPHERE 2 = -4.155311 UP TO R = 2.11000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 60.000000 :SUM : SUM OF EIGENVALUES = -103.135691357 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 76.976018666 = 26.1523707472 sum_i Sigma_oo(i)*n(i)/2= 81.7810065657 *n/2= 81.7762281215 :EORB -0.70561783703 ------- FeSe.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.460629764 Ry :2S 001: 2S -59.385624216 Ry :2PP001: 2P* -51.087694815 Ry :2P 001: 2P -50.170285080 Ry :3S 001: 3S -6.057575923 Ry 2.ATOM Se 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 1417.921 0.000 0.000 -1417.921 :1S 002: 1S -918.025055406 Ry :2S 002: 2S -117.290857363 Ry :2PP002: 2P* -105.138421286 Ry :2P 002: 2P -102.069044106 Ry :3S 002: 3S -14.904254033 Ry :3PP002: 3P* -10.748958518 Ry :3P 002: 3P -10.317411434 Ry ------- FeSe.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.824948 0.000000 14883.055495 14888.880442 :RTO002: 2 54.268114 0.000000 39112.289129 39166.557243 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 6.6150534 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0448813 :NTO002: TOTAL CHARGE IN SPHERE 2 = 31.6462404 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 120.00000 119.99730 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 6.6179211 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0447381 :OTO002: TOTAL CHARGE IN SPHERE 2 = 31.6463013 :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 = 0.0000730 :DIS : CHARGE DISTANCE ( 0.0002818 for atom 1 spin 1) 0.0001774 :BIG check (qbig,qrms,qtot) 0.939D-04 0.146D-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 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 8.77612 DISTAN 0.0001244 :CHARG: CLM CHARGE TOTAL 3.20593 DISTAN 0.0001926 :REDuction and DMIX in Broyd: 1.0996 0.2000 :INFO : Dynamic rescale 0.325D+01 :INFO : Number of Memory Steps 8 Skipping 319 :INFO : Reduction 13.9822 Expected 0.9844 Next 0.0419 All 16.7218 :INFO : Bounds 0.508D-01 0.200D+00 0.239D+01 0.508D-01 :DIRM : MEMORY 8/8 RESCALE 3.252 RED 13.982 PRED 0.984 NEXT 0.042 :INFO : DMIXM and Projections 0.508D-01 0.419D-01 :DIRP : |BROYD|= 0.317D-04 |PRATT|= 0.118D-03 ANGLE= 41.3 DEGREES :DIRB : |BROYD|= 0.877D-04 |PRATT|= 0.592D-03 ANGLE= 48.3 DEGREES MSEC1 MIXING SCHEME WITH 0.051 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 6.6179232 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0447395 :CTO002: TOTAL CHARGE IN SPHERE 2 = 31.6462989 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 120.00000 120.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14812.659234 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 370.774 0.000 0.000 370.774 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 370.774 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 370.774000000 partial forces ------- FeSe.scf0 -------- --------- :ITE844:844. ITERATION --------- :NATO : 2 INDEPENDEND AND 4 TOTAL ATOMS IN UNITCELL SUBSTANCE: FeSe LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.12881 7.12881 10.43450 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 530.28024 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 80 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.31316E+00 :EFG001: EFG = 0.46089 *10**21 V / m**2 V20 TOT/SRF= 0.39914 -0.05146 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.23044 0.00000 0.00000 -0.23044 0.00000 0.00000 0.00000 -0.23044 0.00000 0.00000 -0.23044 0.00000 0.00000 0.00000 0.46089 0.00000 0.00000 0.46089 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 Se VCOUL-ZERO = 0.13075E+00 :EFG002: EFG = -4.16986 *10**21 V / m**2 V20 TOT/SRF= -3.61120 0.01021 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 2.08493 0.00000 0.00000 2.08493 0.00000 0.00000 0.00000 2.08493 0.00000 0.00000 2.08493 0.00000 0.00000 0.00000 -4.16986 0.00000 0.00000 -4.16986 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 1788.646 0.000 0.000 1788.646 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.5501873E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.5501873E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4440020E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4440020E-03 :DEN : DENSITY INTEGRALS = -6223.967685 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.65968 0.65260 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.42751 -0.65968 -0.76782 v5,v5c,v5x 0.17330 0.65260 -0.47930 :VZERY:v0,v0c,v0x -0.69294 0.00000 -0.69294 v5,v5c,v5x -0.69294 0.00000 -0.69294 :VZERX:v0,v0c,v0x 0.07551 0.75347 -0.67796 v5,v5c,v5x 0.07551 0.75347 -0.67796 ------- FeSe.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5675 E(BOTTOM)= -3.605 E(TOP)= -3.530 LOCAL ORBITAL :E2_0001: E( 2)= 0.2350 E(BOTTOM)= -0.010 E(TOP)= 0.480 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Se :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= 0.3000 APW+lo :E2_0002: E( 2)= -3.1250 E(BOTTOM)= -3.160 E(TOP)= -3.090 LOCAL ORBITAL :E0_0002: E( 0)= -1.0100 E(BOTTOM)= -1.550 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 551LOs: 54 RKM= 7.99 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5713324 -3.5713324 -3.5628618 -3.5628618 -3.5594103 :EIG00006: -3.5575301 -3.1218101 -3.1217506 -3.1212959 -3.1212749 :EIG00011: -3.1208825 -3.1208825 -3.1208347 -3.1208347 -3.1201713 :EIG00016: -3.1201280 -0.6606480 -0.5692351 -0.0391563 0.0780915 :EIG00021: 0.0947550 0.0947550 0.1504790 0.1593141 0.1593141 :EIG00026: 0.2836697 0.2865857 0.3285084 0.3442442 0.3442442 :EIG00031: 0.3775936 0.4276313 0.5277953 0.5277953 0.5881825 :EIG00036: 0.7359009 0.7979980 0.8921111 0.8921111 0.9149790 :EIG00041: 1.2867987 1.3449211 1.3578312 1.3700437 1.3755299 :EIG00046: 1.3789636 1.3789636 1.4300660 1.4678440 1.4678440 :EIG00051: 1.5871623 1.5871623 1.6774218 1.7094347 1.8902776 :EIG00056: 1.9661903 ******************************************************** :KPT : NUMBER OF K-POINTS: 819 ------- FeSe.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00022: 22 0.082064 0.146879 2.00000000 :BAN00023: 23 0.100459 0.157792 2.00000000 :BAN00024: 24 0.121212 0.179286 2.00000000 :BAN00025: 25 0.156471 0.239954 2.00000000 :BAN00026: 26 0.201311 0.287462 2.00000000 :BAN00027: 27 0.222357 0.300016 2.00000000 :BAN00028: 28 0.224498 0.328508 2.00000000 :BAN00029: 29 0.268143 0.358188 1.92532093 :BAN00030: 30 0.268143 0.358188 1.86104309 :BAN00031: 31 0.305604 0.453885 0.11777862 :BAN00032: 32 0.305868 0.455120 0.09584160 :BAN00033: 33 0.392306 0.527795 0.00000000 :BAN00034: 34 0.392306 0.527795 0.00000000 :BAN00035: 35 0.588182 0.851675 0.00000000 :BAN00036: 36 0.695043 0.862328 0.00000000 :BAN00037: 37 0.771357 0.970675 0.00000000 Energy to separate low and high energystates: -0.08916 :NLDA : NUMBER OF ELECTRONS = 60.000 :FLDA : F E R M I - ENERGY = 0.82885 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 60.000 :FER : F E R M I - ENERGY = 0.42230 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.045801 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3852 6.4396 6.1767 0.0345 2.1286 4.3110 0.0000 1.3652 1.2224 1.2408 2.3484 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0625 -0.6212 6.0476 -3.5344 0.0564 -0.6157 0.0065 -0.7518 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3227 0.0528 0.3920 0.1029 6.1203 0.2524 0.0281 0.1456 :VZZ001: EFG INSIDE SPHERE 1 = 0.391882 UP TO R = 2.38000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.646646 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.4031 2.187210.0434 0.0107 0.7443 1.4428 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: 1.2990 -0.5904 0.0147 -0.6848 9.9819 -3.1210 0.0002 -2.7262 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.1041 0.0796 2.1724 0.0999 0.0615 0.2125 0.0104 0.2512 :VZZ002: EFG INSIDE SPHERE 2 = -4.155505 UP TO R = 2.11000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 60.000000 :SUM : SUM OF EIGENVALUES = -103.135674270 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 76.976018666 = 26.1523707472 sum_i Sigma_oo(i)*n(i)/2= 81.7810065657 *n/2= 81.7762281215 :EORB -0.70561783703 ------- FeSe.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.460629520 Ry :2S 001: 2S -59.385623322 Ry :2PP001: 2P* -51.087694019 Ry :2P 001: 2P -50.170284275 Ry :3S 001: 3S -6.057573973 Ry 2.ATOM Se 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 1417.902 0.000 0.000 -1417.902 :1S 002: 1S -918.025057675 Ry :2S 002: 2S -117.290859268 Ry :2PP002: 2P* -105.138423239 Ry :2P 002: 2P -102.069046053 Ry :3S 002: 3S -14.904255703 Ry :3PP002: 3P* -10.748960184 Ry :3P 002: 3P -10.317413096 Ry ------- FeSe.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.824930 0.000000 14883.055526 14888.880456 :RTO002: 2 54.268124 0.000000 39112.289139 39166.557263 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 6.6150638 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0448679 :NTO002: TOTAL CHARGE IN SPHERE 2 = 31.6462486 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 120.00000 119.99730 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 6.6179232 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0447395 :OTO002: TOTAL CHARGE IN SPHERE 2 = 31.6462989 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 120.00000 120.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0002755 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000675 :DIS : CHARGE DISTANCE ( 0.0002755 for atom 1 spin 1) 0.0001715 :BIG check (qbig,qrms,qtot) 0.918D-04 0.142D-03 0.171D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 8.77612 DISTAN 0.0001229 :CHARG: CLM CHARGE TOTAL 3.20593 DISTAN 0.0001910 :REDuction and DMIX in Broyd: 1.0996 0.2000 :INFO : Dynamic rescale 0.331D+01 :INFO : Number of Memory Steps 8 Skipping 320 :INFO : Reduction 0.9896 Expected 0.0419 Next 0.0395 All 0.9915 :INFO : Bounds 0.512D-01 0.200D+00 0.253D+01 0.512D-01 :DIRM : MEMORY 8/8 RESCALE 3.308 RED 0.990 PRED 0.042 NEXT 0.039 :INFO : DMIXM and Projections 0.512D-01 0.395D-01 :DIRP : |BROYD|= 0.103D-03 |PRATT|= 0.120D-03 ANGLE= 128.9 DEGREES :DIRB : |BROYD|= 0.314D-03 |PRATT|= 0.592D-03 ANGLE= 149.1 DEGREES MSEC1 MIXING SCHEME WITH 0.051 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 6.6179188 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0447462 :CTO002: TOTAL CHARGE IN SPHERE 2 = 31.6462944 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 120.00000 120.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14812.659232 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 370.744 0.000 0.000 370.744 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 370.744 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 370.744000000 partial forces ------- FeSe.scf0 -------- --------- :ITE845:845. ITERATION --------- :NATO : 2 INDEPENDEND AND 4 TOTAL ATOMS IN UNITCELL SUBSTANCE: FeSe LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.12881 7.12881 10.43450 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 530.28024 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 80 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.31316E+00 :EFG001: EFG = 0.46303 *10**21 V / m**2 V20 TOT/SRF= 0.40100 -0.05145 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.23152 0.00000 0.00000 -0.23152 0.00000 0.00000 0.00000 -0.23152 0.00000 0.00000 -0.23152 0.00000 0.00000 0.00000 0.46303 0.00000 0.00000 0.46303 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 Se VCOUL-ZERO = 0.13075E+00 :EFG002: EFG = -4.17132 *10**21 V / m**2 V20 TOT/SRF= -3.61247 0.01021 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 2.08566 0.00000 0.00000 2.08566 0.00000 0.00000 0.00000 2.08566 0.00000 0.00000 2.08566 0.00000 0.00000 0.00000 -4.17132 0.00000 0.00000 -4.17132 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 1788.766 0.000 0.000 1788.766 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.5501074E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.5501074E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4440209E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4440209E-03 :DEN : DENSITY INTEGRALS = -6223.967544 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.65968 0.65260 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.42750 -0.65968 -0.76783 v5,v5c,v5x 0.17330 0.65260 -0.47930 :VZERY:v0,v0c,v0x -0.69294 0.00000 -0.69294 v5,v5c,v5x -0.69294 0.00000 -0.69294 :VZERX:v0,v0c,v0x 0.07551 0.75347 -0.67796 v5,v5c,v5x 0.07551 0.75347 -0.67796 ------- FeSe.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5675 E(BOTTOM)= -3.605 E(TOP)= -3.530 LOCAL ORBITAL :E2_0001: E( 2)= 0.2350 E(BOTTOM)= -0.010 E(TOP)= 0.480 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Se :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= 0.3000 APW+lo :E2_0002: E( 2)= -3.1250 E(BOTTOM)= -3.160 E(TOP)= -3.090 LOCAL ORBITAL :E0_0002: E( 0)= -1.0100 E(BOTTOM)= -1.550 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 551LOs: 54 RKM= 7.99 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5713319 -3.5713319 -3.5628613 -3.5628613 -3.5594210 :EIG00006: -3.5575408 -3.1218115 -3.1217520 -3.1212973 -3.1212762 :EIG00011: -3.1208836 -3.1208836 -3.1208359 -3.1208359 -3.1201724 :EIG00016: -3.1201291 -0.6606504 -0.5692377 -0.0391578 0.0780919 :EIG00021: 0.0947512 0.0947512 0.1504801 0.1593114 0.1593114 :EIG00026: 0.2836625 0.2865797 0.3285102 0.3442399 0.3442399 :EIG00031: 0.3775956 0.4276311 0.5277920 0.5277920 0.5881811 :EIG00036: 0.7359003 0.7979943 0.8921107 0.8921107 0.9149751 :EIG00041: 1.2867971 1.3449201 1.3578290 1.3700428 1.3755297 :EIG00046: 1.3789626 1.3789626 1.4300642 1.4678428 1.4678428 :EIG00051: 1.5871617 1.5871617 1.6774235 1.7094322 1.8902781 :EIG00056: 1.9661897 ******************************************************** :KPT : NUMBER OF K-POINTS: 819 ------- FeSe.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00022: 22 0.082060 0.146877 2.00000000 :BAN00023: 23 0.100456 0.157793 2.00000000 :BAN00024: 24 0.121209 0.179283 2.00000000 :BAN00025: 25 0.156472 0.239953 2.00000000 :BAN00026: 26 0.201308 0.287455 2.00000000 :BAN00027: 27 0.222356 0.300011 2.00000000 :BAN00028: 28 0.224494 0.328510 2.00000000 :BAN00029: 29 0.268138 0.358184 1.92532937 :BAN00030: 30 0.268138 0.358184 1.86105007 :BAN00031: 31 0.305599 0.453883 0.11778090 :BAN00032: 32 0.305863 0.455118 0.09583966 :BAN00033: 33 0.392303 0.527792 0.00000000 :BAN00034: 34 0.392303 0.527792 0.00000000 :BAN00035: 35 0.588181 0.851672 0.00000000 :BAN00036: 36 0.695041 0.862328 0.00000000 :BAN00037: 37 0.771357 0.970674 0.00000000 Energy to separate low and high energystates: -0.08916 :NLDA : NUMBER OF ELECTRONS = 60.000 :FLDA : F E R M I - ENERGY = 0.82884 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 60.000 :FER : F E R M I - ENERGY = 0.42229 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.045811 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3852 6.4396 6.1767 0.0345 2.1286 4.3110 0.0000 1.3652 1.2223 1.2408 2.3484 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0625 -0.6212 6.0476 -3.5344 0.0564 -0.6157 0.0065 -0.7518 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3227 0.0528 0.3920 0.1029 6.1203 0.2524 0.0281 0.1456 :VZZ001: EFG INSIDE SPHERE 1 = 0.388650 UP TO R = 2.38000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.646644 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.4031 2.187210.0434 0.0107 0.7443 1.4428 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: 1.2990 -0.5904 0.0147 -0.6848 9.9819 -3.1210 0.0002 -2.7262 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.1041 0.0796 2.1724 0.0999 0.0615 0.2125 0.0104 0.2512 :VZZ002: EFG INSIDE SPHERE 2 = -4.155474 UP TO R = 2.11000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 60.000000 :SUM : SUM OF EIGENVALUES = -103.135805326 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 76.976018666 = 26.1523707472 sum_i Sigma_oo(i)*n(i)/2= 81.7810065657 *n/2= 81.7762281215 :EORB -0.70561783703 ------- FeSe.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.460629562 Ry :2S 001: 2S -59.385626019 Ry :2PP001: 2P* -51.087696375 Ry :2P 001: 2P -50.170286659 Ry :3S 001: 3S -6.057577340 Ry 2.ATOM Se 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 1417.950 0.000 0.000 -1417.950 :1S 002: 1S -918.025053785 Ry :2S 002: 2S -117.290856657 Ry :2PP002: 2P* -105.138420354 Ry :2P 002: 2P -102.069043206 Ry :3S 002: 3S -14.904256888 Ry :3PP002: 3P* -10.748961370 Ry :3P 002: 3P -10.317414347 Ry ------- FeSe.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.824931 0.000000 14883.055439 14888.880370 :RTO002: 2 54.268178 0.000000 39112.289062 39166.557240 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 6.6150470 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0448781 :NTO002: TOTAL CHARGE IN SPHERE 2 = 31.6462468 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 120.00000 119.99730 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 6.6179188 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0447462 :OTO002: TOTAL CHARGE IN SPHERE 2 = 31.6462944 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 120.00000 120.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0002939 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000646 :DIS : CHARGE DISTANCE ( 0.0002939 for atom 1 spin 1) 0.0001793 :BIG check (qbig,qrms,qtot) 0.980D-04 0.150D-03 0.179D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 8.77609 DISTAN 0.0001265 :CHARG: CLM CHARGE TOTAL 3.20593 DISTAN 0.0001973 :REDuction and DMIX in Broyd: 1.0996 0.2000 :INFO : Dynamic rescale 0.337D+01 :INFO : Number of Memory Steps 8 Skipping 321 :INFO : Reduction 1.0314 Expected 0.0395 Next 0.0372 All 1.0331 :INFO : Bounds 0.496D-01 0.200D+00 0.269D+01 0.496D-01 :DIRM : MEMORY 8/8 RESCALE 3.368 RED 1.031 PRED 0.039 NEXT 0.037 :INFO : DMIXM and Projections 0.496D-01 0.372D-01 :DIRP : |BROYD|= 0.256D-04 |PRATT|= 0.122D-03 ANGLE= 141.2 DEGREES :DIRB : |BROYD|= 0.780D-04 |PRATT|= 0.593D-03 ANGLE= 155.7 DEGREES MSEC1 MIXING SCHEME WITH 0.050 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 6.6179153 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0447479 :CTO002: TOTAL CHARGE IN SPHERE 2 = 31.6462945 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 120.00000 120.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14812.659234 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 370.816 0.000 0.000 370.816 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 0.000 370.816 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 370.816000000 partial forces ------- FeSe.scf0 -------- --------- :ITE846:846. ITERATION --------- :NATO : 2 INDEPENDEND AND 4 TOTAL ATOMS IN UNITCELL SUBSTANCE: FeSe LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.12881 7.12881 10.43450 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 530.28024 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 80 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.31316E+00 :EFG001: EFG = 0.46357 *10**21 V / m**2 V20 TOT/SRF= 0.40146 -0.05145 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.23178 0.00000 0.00000 -0.23178 0.00000 0.00000 0.00000 -0.23178 0.00000 0.00000 -0.23178 0.00000 0.00000 0.00000 0.46357 0.00000 0.00000 0.46357 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 Se VCOUL-ZERO = 0.13075E+00 :EFG002: EFG = -4.17190 *10**21 V / m**2 V20 TOT/SRF= -3.61297 0.01021 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 2.08595 0.00000 0.00000 2.08595 0.00000 0.00000 0.00000 2.08595 0.00000 0.00000 2.08595 0.00000 0.00000 0.00000 -4.17190 0.00000 0.00000 -4.17190 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 1788.780 0.000 0.000 1788.780 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.5500900E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.5500900E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4440257E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4440257E-03 :DEN : DENSITY INTEGRALS = -6223.967553 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.65968 0.65260 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.42750 -0.65968 -0.76783 v5,v5c,v5x 0.17330 0.65260 -0.47930 :VZERY:v0,v0c,v0x -0.69294 0.00000 -0.69294 v5,v5c,v5x -0.69294 0.00000 -0.69294 :VZERX:v0,v0c,v0x 0.07551 0.75348 -0.67796 v5,v5c,v5x 0.07551 0.75348 -0.67796 ------- FeSe.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5675 E(BOTTOM)= -3.605 E(TOP)= -3.530 LOCAL ORBITAL :E2_0001: E( 2)= 0.2350 E(BOTTOM)= -0.010 E(TOP)= 0.480 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Se :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= 0.3000 APW+lo :E2_0002: E( 2)= -3.1250 E(BOTTOM)= -3.160 E(TOP)= -3.090 LOCAL ORBITAL :E0_0002: E( 0)= -1.0100 E(BOTTOM)= -1.550 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 551LOs: 54 RKM= 7.99 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5713310 -3.5713310 -3.5628604 -3.5628604 -3.5594230 :EIG00006: -3.5575427 -3.1218115 -3.1217520 -3.1212974 -3.1212763 :EIG00011: -3.1208836 -3.1208836 -3.1208358 -3.1208358 -3.1201723 :EIG00016: -3.1201290 -0.6606506 -0.5692380 -0.0391579 0.0780925 :EIG00021: 0.0947507 0.0947507 0.1504811 0.1593111 0.1593111 :EIG00026: 0.2836612 0.2865787 0.3285114 0.3442394 0.3442394 :EIG00031: 0.3775968 0.4276314 0.5277916 0.5277916 0.5881810 :EIG00036: 0.7359006 0.7979936 0.8921108 0.8921108 0.9149742 :EIG00041: 1.2867969 1.3449198 1.3578287 1.3700427 1.3755298 :EIG00046: 1.3789626 1.3789626 1.4300639 1.4678427 1.4678427 :EIG00051: 1.5871618 1.5871618 1.6774240 1.7094319 1.8902784 :EIG00056: 1.9661898 ******************************************************** :KPT : NUMBER OF K-POINTS: 819 ------- FeSe.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00022: 22 0.082060 0.146877 2.00000000 :BAN00023: 23 0.100456 0.157794 2.00000000 :BAN00024: 24 0.121209 0.179283 2.00000000 :BAN00025: 25 0.156472 0.239954 2.00000000 :BAN00026: 26 0.201307 0.287453 2.00000000 :BAN00027: 27 0.222357 0.300010 2.00000000 :BAN00028: 28 0.224494 0.328511 2.00000000 :BAN00029: 29 0.268137 0.358183 1.92533091 :BAN00030: 30 0.268137 0.358183 1.86105008 :BAN00031: 31 0.305598 0.453883 0.11778051 :BAN00032: 32 0.305863 0.455118 0.09583849 :BAN00033: 33 0.392303 0.527792 0.00000000 :BAN00034: 34 0.392303 0.527792 0.00000000 :BAN00035: 35 0.588181 0.851672 0.00000000 :BAN00036: 36 0.695041 0.862328 0.00000000 :BAN00037: 37 0.771357 0.970674 0.00000000 Energy to separate low and high energystates: -0.08916 :NLDA : NUMBER OF ELECTRONS = 60.000 :FLDA : F E R M I - ENERGY = 0.82884 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 60.000 :FER : F E R M I - ENERGY = 0.42229 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.045811 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3852 6.4396 6.1767 0.0345 2.1286 4.3110 0.0000 1.3652 1.2223 1.2408 2.3485 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0625 -0.6212 6.0476 -3.5344 0.0564 -0.6157 0.0065 -0.7518 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3227 0.0528 0.3920 0.1029 6.1203 0.2524 0.0281 0.1456 :VZZ001: EFG INSIDE SPHERE 1 = 0.387815 UP TO R = 2.38000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.646644 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.4031 2.187210.0434 0.0107 0.7443 1.4428 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: 1.2990 -0.5904 0.0147 -0.6848 9.9819 -3.1210 0.0002 -2.7262 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.1041 0.0796 2.1724 0.0999 0.0615 0.2125 0.0104 0.2512 :VZZ002: EFG INSIDE SPHERE 2 = -4.155436 UP TO R = 2.11000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 60.000000 :SUM : SUM OF EIGENVALUES = -103.135809800 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 76.976018666 = 26.1523707472 sum_i Sigma_oo(i)*n(i)/2= 81.7810065657 *n/2= 81.7762281215 :EORB -0.70561783703 ------- FeSe.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.460628657 Ry :2S 001: 2S -59.385625651 Ry :2PP001: 2P* -51.087695931 Ry :2P 001: 2P -50.170286222 Ry :3S 001: 3S -6.057577394 Ry 2.ATOM Se 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 1417.953 0.000 0.000 -1417.953 :1S 002: 1S -918.025053574 Ry :2S 002: 2S -117.290856486 Ry :2PP002: 2P* -105.138420174 Ry :2P 002: 2P -102.069043027 Ry :3S 002: 3S -14.904256874 Ry :3PP002: 3P* -10.748961358 Ry :3P 002: 3P -10.317414338 Ry ------- FeSe.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.824932 0.000000 14883.055416 14888.880348 :RTO002: 2 54.268182 0.000000 39112.289062 39166.557244 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 6.6150468 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0448782 :NTO002: TOTAL CHARGE IN SPHERE 2 = 31.6462468 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 120.00000 119.99730 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 6.6179153 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0447479 :OTO002: TOTAL CHARGE IN SPHERE 2 = 31.6462945 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 120.00000 120.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0002957 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000652 :DIS : CHARGE DISTANCE ( 0.0002957 for atom 1 spin 1) 0.0001804 :BIG check (qbig,qrms,qtot) 0.986D-04 0.151D-03 0.180D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 8.77609 DISTAN 0.0001276 :CHARG: CLM CHARGE TOTAL 3.20593 DISTAN 0.0001989 :REDuction and DMIX in Broyd: 1.0996 0.2000 :INFO : Dynamic rescale 0.343D+01 :INFO : Number of Memory Steps 8 Skipping 322 :INFO : Reduction 1.0084 Expected 0.0372 Next 0.0355 All 1.0080 :INFO : Bounds 0.492D-01 0.200D+00 0.282D+01 0.492D-01 :DIRM : MEMORY 8/8 RESCALE 3.432 RED 1.008 PRED 0.037 NEXT 0.035 :INFO : DMIXM and Projections 0.492D-01 0.355D-01 :DIRP : |BROYD|= 0.110D-03 |PRATT|= 0.124D-03 ANGLE= 144.1 DEGREES :DIRB : |BROYD|= 0.332D-03 |PRATT|= 0.593D-03 ANGLE= 156.1 DEGREES MSEC1 MIXING SCHEME WITH 0.049 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 6.6178974 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0447546 :CTO002: TOTAL CHARGE IN SPHERE 2 = 31.6462967 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 120.00000 120.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14812.659234 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 370.827 0.000 0.000 370.827 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 370.827 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 370.827000000 partial forces ------- FeSe.scf0 -------- --------- :ITE847:847. ITERATION --------- :NATO : 2 INDEPENDEND AND 4 TOTAL ATOMS IN UNITCELL SUBSTANCE: FeSe LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.12881 7.12881 10.43450 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 530.28024 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 80 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.31316E+00 :EFG001: EFG = 0.46575 *10**21 V / m**2 V20 TOT/SRF= 0.40335 -0.05143 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.23288 0.00000 0.00000 -0.23288 0.00000 0.00000 0.00000 -0.23288 0.00000 0.00000 -0.23288 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 = 0.13075E+00 :EFG002: EFG = -4.17461 *10**21 V / m**2 V20 TOT/SRF= -3.61532 0.01020 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 2.08730 0.00000 0.00000 2.08730 0.00000 0.00000 0.00000 2.08730 0.00000 0.00000 2.08730 0.00000 0.00000 0.00000 -4.17461 0.00000 0.00000 -4.17461 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 1788.812 0.000 0.000 1788.812 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.5500226E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.5500226E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4440460E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4440460E-03 :DEN : DENSITY INTEGRALS = -6223.967600 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.65967 0.65261 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.42750 -0.65967 -0.76783 v5,v5c,v5x 0.17330 0.65261 -0.47930 :VZERY:v0,v0c,v0x -0.69293 0.00000 -0.69293 v5,v5c,v5x -0.69293 0.00000 -0.69293 :VZERX:v0,v0c,v0x 0.07551 0.75348 -0.67796 v5,v5c,v5x 0.07551 0.75348 -0.67796 ------- FeSe.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5675 E(BOTTOM)= -3.605 E(TOP)= -3.530 LOCAL ORBITAL :E2_0001: E( 2)= 0.2350 E(BOTTOM)= -0.010 E(TOP)= 0.480 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Se :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= 0.3000 APW+lo :E2_0002: E( 2)= -3.1250 E(BOTTOM)= -3.160 E(TOP)= -3.090 LOCAL ORBITAL :E0_0002: E( 0)= -1.0100 E(BOTTOM)= -1.550 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 551LOs: 54 RKM= 7.99 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5713272 -3.5713272 -3.5628566 -3.5628566 -3.5594309 :EIG00006: -3.5575507 -3.1218113 -3.1217518 -3.1212971 -3.1212760 :EIG00011: -3.1208827 -3.1208827 -3.1208349 -3.1208349 -3.1201712 :EIG00016: -3.1201279 -0.6606509 -0.5692383 -0.0391576 0.0780956 :EIG00021: 0.0947491 0.0947491 0.1504850 0.1593102 0.1593102 :EIG00026: 0.2836560 0.2865747 0.3285164 0.3442374 0.3442374 :EIG00031: 0.3776019 0.4276327 0.5277903 0.5277903 0.5881809 :EIG00036: 0.7359021 0.7979909 0.8921116 0.8921116 0.9149706 :EIG00041: 1.2867966 1.3449189 1.3578279 1.3700425 1.3755300 :EIG00046: 1.3789628 1.3789628 1.4300628 1.4678422 1.4678422 :EIG00051: 1.5871623 1.5871623 1.6774264 1.7094306 1.8902804 :EIG00056: 1.9661904 ******************************************************** :KPT : NUMBER OF K-POINTS: 819 ------- FeSe.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00022: 22 0.082058 0.146877 2.00000000 :BAN00023: 23 0.100455 0.157797 2.00000000 :BAN00024: 24 0.121209 0.179281 2.00000000 :BAN00025: 25 0.156476 0.239956 2.00000000 :BAN00026: 26 0.201306 0.287448 2.00000000 :BAN00027: 27 0.222359 0.300007 2.00000000 :BAN00028: 28 0.224492 0.328516 2.00000000 :BAN00029: 29 0.268135 0.358181 1.92533716 :BAN00030: 30 0.268135 0.358181 1.86105039 :BAN00031: 31 0.305595 0.453883 0.11777892 :BAN00032: 32 0.305860 0.455118 0.09583354 :BAN00033: 33 0.392303 0.527790 0.00000000 :BAN00034: 34 0.392303 0.527790 0.00000000 :BAN00035: 35 0.588181 0.851671 0.00000000 :BAN00036: 36 0.695041 0.862328 0.00000000 :BAN00037: 37 0.771358 0.970674 0.00000000 Energy to separate low and high energystates: -0.08916 :NLDA : NUMBER OF ELECTRONS = 60.000 :FLDA : F E R M I - ENERGY = 0.82884 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 60.000 :FER : F E R M I - ENERGY = 0.42229 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.045814 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3852 6.4396 6.1767 0.0345 2.1286 4.3110 0.0000 1.3652 1.2223 1.2407 2.3485 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0625 -0.6212 6.0476 -3.5344 0.0564 -0.6157 0.0065 -0.7518 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3227 0.0528 0.3920 0.1029 6.1203 0.2524 0.0281 0.1456 :VZZ001: EFG INSIDE SPHERE 1 = 0.384465 UP TO R = 2.38000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.646643 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.4031 2.187110.0434 0.0107 0.7443 1.4428 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: 1.2990 -0.5904 0.0147 -0.6848 9.9819 -3.1210 0.0002 -2.7262 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.1041 0.0796 2.1724 0.0999 0.0615 0.2125 0.0104 0.2512 :VZZ002: EFG INSIDE SPHERE 2 = -4.155321 UP TO R = 2.11000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 60.000000 :SUM : SUM OF EIGENVALUES = -103.135804262 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 76.976018666 = 26.1523707472 sum_i Sigma_oo(i)*n(i)/2= 81.7810065657 *n/2= 81.7762281215 :EORB -0.70561783703 ------- FeSe.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.460625955 Ry :2S 001: 2S -59.385624674 Ry :2PP001: 2P* -51.087694709 Ry :2P 001: 2P -50.170285021 Ry :3S 001: 3S -6.057577579 Ry 2.ATOM Se 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 1417.952 0.000 0.000 -1417.952 :1S 002: 1S -918.025053799 Ry :2S 002: 2S -117.290856367 Ry :2PP002: 2P* -105.138420123 Ry :2P 002: 2P -102.069042966 Ry :3S 002: 3S -14.904256111 Ry :3PP002: 3P* -10.748960610 Ry :3P 002: 3P -10.317413584 Ry ------- FeSe.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.824935 0.000000 14883.055349 14888.880284 :RTO002: 2 54.268174 0.000000 39112.289091 39166.557264 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 6.6150448 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0448810 :NTO002: TOTAL CHARGE IN SPHERE 2 = 31.6462450 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 120.00000 119.99730 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 6.6178974 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0447546 :OTO002: TOTAL CHARGE IN SPHERE 2 = 31.6462967 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 120.00000 120.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0003051 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000703 :DIS : CHARGE DISTANCE ( 0.0003051 for atom 1 spin 1) 0.0001877 :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 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 8.77610 DISTAN 0.0001326 :CHARG: CLM CHARGE TOTAL 3.20593 DISTAN 0.0002055 :REDuction and DMIX in Broyd: 1.0996 0.2000 :INFO : Dynamic rescale 0.350D+01 :INFO : Number of Memory Steps 8 Skipping 323 :INFO : Reduction 1.0361 Expected 0.0355 Next 0.0336 All 1.0336 :INFO : Bounds 0.476D-01 0.200D+00 0.298D+01 0.476D-01 :DIRM : MEMORY 8/8 RESCALE 3.497 RED 1.036 PRED 0.035 NEXT 0.034 :INFO : DMIXM and Projections 0.476D-01 0.336D-01 :DIRP : |BROYD|= 0.608D-04 |PRATT|= 0.127D-03 ANGLE= 33.6 DEGREES :DIRB : |BROYD|= 0.185D-03 |PRATT|= 0.594D-03 ANGLE= 24.2 DEGREES MSEC1 MIXING SCHEME WITH 0.048 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 6.6179082 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0447510 :CTO002: TOTAL CHARGE IN SPHERE 2 = 31.6462949 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 120.00000 120.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14812.659234 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 370.860 0.000 0.000 370.860 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 0.000 370.860 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 370.860000000 partial forces ------- FeSe.scf0 -------- --------- :ITE848:848. ITERATION --------- :NATO : 2 INDEPENDEND AND 4 TOTAL ATOMS IN UNITCELL SUBSTANCE: FeSe LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.12881 7.12881 10.43450 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 530.28024 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 80 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.31316E+00 :EFG001: EFG = 0.46461 *10**21 V / m**2 V20 TOT/SRF= 0.40236 -0.05144 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.23230 0.00000 0.00000 -0.23230 0.00000 0.00000 0.00000 -0.23230 0.00000 0.00000 -0.23230 0.00000 0.00000 0.00000 0.46461 0.00000 0.00000 0.46461 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 Se VCOUL-ZERO = 0.13075E+00 :EFG002: EFG = -4.17316 *10**21 V / m**2 V20 TOT/SRF= -3.61406 0.01021 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 2.08658 0.00000 0.00000 2.08658 0.00000 0.00000 0.00000 2.08658 0.00000 0.00000 2.08658 0.00000 0.00000 0.00000 -4.17316 0.00000 0.00000 -4.17316 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 1788.813 0.000 0.000 1788.813 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.5500549E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.5500549E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4440349E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4440349E-03 :DEN : DENSITY INTEGRALS = -6223.967591 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.65967 0.65260 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.42750 -0.65967 -0.76783 v5,v5c,v5x 0.17330 0.65260 -0.47930 :VZERY:v0,v0c,v0x -0.69293 0.00000 -0.69293 v5,v5c,v5x -0.69293 0.00000 -0.69293 :VZERX:v0,v0c,v0x 0.07551 0.75348 -0.67796 v5,v5c,v5x 0.07551 0.75348 -0.67796 ------- FeSe.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5675 E(BOTTOM)= -3.605 E(TOP)= -3.530 LOCAL ORBITAL :E2_0001: E( 2)= 0.2350 E(BOTTOM)= -0.010 E(TOP)= 0.480 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Se :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= 0.3000 APW+lo :E2_0002: E( 2)= -3.1250 E(BOTTOM)= -3.160 E(TOP)= -3.090 LOCAL ORBITAL :E0_0002: E( 0)= -1.0100 E(BOTTOM)= -1.550 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 551LOs: 54 RKM= 7.99 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5713293 -3.5713293 -3.5628586 -3.5628586 -3.5594268 :EIG00006: -3.5575466 -3.1218115 -3.1217520 -3.1212973 -3.1212763 :EIG00011: -3.1208833 -3.1208833 -3.1208355 -3.1208355 -3.1201719 :EIG00016: -3.1201286 -0.6606511 -0.5692385 -0.0391580 0.0780937 :EIG00021: 0.0947497 0.0947497 0.1504827 0.1593104 0.1593104 :EIG00026: 0.2836586 0.2865767 0.3285136 0.3442383 0.3442383 :EIG00031: 0.3775991 0.4276319 0.5277908 0.5277908 0.5881807 :EIG00036: 0.7359011 0.7979922 0.8921110 0.8921110 0.9149724 :EIG00041: 1.2867968 1.3449195 1.3578281 1.3700426 1.3755299 :EIG00046: 1.3789624 1.3789624 1.4300631 1.4678424 1.4678424 :EIG00051: 1.5871620 1.5871620 1.6774250 1.7094311 1.8902791 :EIG00056: 1.9661900 ******************************************************** :KPT : NUMBER OF K-POINTS: 819 ------- FeSe.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00022: 22 0.082059 0.146877 2.00000000 :BAN00023: 23 0.100455 0.157795 2.00000000 :BAN00024: 24 0.121209 0.179282 2.00000000 :BAN00025: 25 0.156474 0.239954 2.00000000 :BAN00026: 26 0.201307 0.287451 2.00000000 :BAN00027: 27 0.222357 0.300009 2.00000000 :BAN00028: 28 0.224493 0.328514 2.00000000 :BAN00029: 29 0.268136 0.358182 1.92533393 :BAN00030: 30 0.268136 0.358182 1.86105031 :BAN00031: 31 0.305597 0.453883 0.11777964 :BAN00032: 32 0.305861 0.455118 0.09583611 :BAN00033: 33 0.392303 0.527791 0.00000000 :BAN00034: 34 0.392303 0.527791 0.00000000 :BAN00035: 35 0.588181 0.851671 0.00000000 :BAN00036: 36 0.695041 0.862328 0.00000000 :BAN00037: 37 0.771357 0.970674 0.00000000 Energy to separate low and high energystates: -0.08916 :NLDA : NUMBER OF ELECTRONS = 60.000 :FLDA : F E R M I - ENERGY = 0.82884 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 60.000 :FER : F E R M I - ENERGY = 0.42229 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.045813 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3852 6.4396 6.1767 0.0345 2.1286 4.3110 0.0000 1.3652 1.2223 1.2407 2.3485 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0625 -0.6212 6.0476 -3.5344 0.0564 -0.6157 0.0065 -0.7518 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3227 0.0528 0.3920 0.1029 6.1203 0.2524 0.0281 0.1456 :VZZ001: EFG INSIDE SPHERE 1 = 0.386212 UP TO R = 2.38000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.646644 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.4031 2.187110.0434 0.0107 0.7443 1.4428 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: 1.2990 -0.5904 0.0147 -0.6848 9.9819 -3.1210 0.0002 -2.7262 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.1041 0.0796 2.1724 0.0999 0.0615 0.2125 0.0104 0.2512 :VZZ002: EFG INSIDE SPHERE 2 = -4.155396 UP TO R = 2.11000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 60.000000 :SUM : SUM OF EIGENVALUES = -103.135816229 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 76.976018666 = 26.1523707472 sum_i Sigma_oo(i)*n(i)/2= 81.7810065657 *n/2= 81.7762281215 :EORB -0.70561783703 ------- FeSe.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.460626448 Ry :2S 001: 2S -59.385624599 Ry :2PP001: 2P* -51.087694713 Ry :2P 001: 2P -50.170285019 Ry :3S 001: 3S -6.057577509 Ry 2.ATOM Se 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 1417.961 0.000 0.000 -1417.961 :1S 002: 1S -918.025052805 Ry :2S 002: 2S -117.290855875 Ry :2PP002: 2P* -105.138419534 Ry :2P 002: 2P -102.069042390 Ry :3S 002: 3S -14.904256641 Ry :3PP002: 3P* -10.748961129 Ry :3P 002: 3P -10.317414118 Ry ------- FeSe.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.824935 0.000000 14883.055362 14888.880297 :RTO002: 2 54.268187 0.000000 39112.289059 39166.557246 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 6.6150454 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0448796 :NTO002: TOTAL CHARGE IN SPHERE 2 = 31.6462461 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 120.00000 119.99730 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 6.6179082 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0447510 :OTO002: TOTAL CHARGE IN SPHERE 2 = 31.6462949 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 120.00000 120.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0002988 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000666 :DIS : CHARGE DISTANCE ( 0.0002988 for atom 1 spin 1) 0.0001827 :BIG check (qbig,qrms,qtot) 0.996D-04 0.153D-03 0.183D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 8.77608 DISTAN 0.0001298 :CHARG: CLM CHARGE TOTAL 3.20593 DISTAN 0.0002019 :REDuction and DMIX in Broyd: 1.0996 0.2000 :INFO : Dynamic rescale 0.357D+01 :INFO : Number of Memory Steps 8 Skipping 324 :INFO : Reduction 0.9807 Expected 0.0336 Next 0.0292 All 0.9820 :INFO : Bounds 0.485D-01 0.200D+00 0.342D+01 0.485D-01 :DIRM : MEMORY 8/8 RESCALE 3.567 RED 0.981 PRED 0.034 NEXT 0.029 :INFO : DMIXM and Projections 0.485D-01 0.292D-01 :DIRP : |BROYD|= 0.121D-03 |PRATT|= 0.129D-03 ANGLE= 36.8 DEGREES :DIRB : |BROYD|= 0.406D-03 |PRATT|= 0.594D-03 ANGLE= 28.4 DEGREES MSEC1 MIXING SCHEME WITH 0.048 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 6.6179287 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0447440 :CTO002: TOTAL CHARGE IN SPHERE 2 = 31.6462916 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 120.00000 120.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14812.659234 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 370.852 0.000 0.000 370.852 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 370.852 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 370.852000000 partial forces ------- FeSe.scf0 -------- --------- :ITE849:849. ITERATION --------- :NATO : 2 INDEPENDEND AND 4 TOTAL ATOMS IN UNITCELL SUBSTANCE: FeSe LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.12881 7.12881 10.43450 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 530.28024 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 80 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.31315E+00 :EFG001: EFG = 0.46248 *10**21 V / m**2 V20 TOT/SRF= 0.40052 -0.05146 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.23124 0.00000 0.00000 -0.23124 0.00000 0.00000 0.00000 -0.23124 0.00000 0.00000 -0.23124 0.00000 0.00000 0.00000 0.46248 0.00000 0.00000 0.46248 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 Se VCOUL-ZERO = 0.13075E+00 :EFG002: EFG = -4.17120 *10**21 V / m**2 V20 TOT/SRF= -3.61236 0.01021 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 2.08560 0.00000 0.00000 2.08560 0.00000 0.00000 0.00000 2.08560 0.00000 0.00000 2.08560 0.00000 0.00000 0.00000 -4.17120 0.00000 0.00000 -4.17120 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 1788.895 0.000 0.000 1788.895 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.5500952E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.5500952E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4440129E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4440129E-03 :DEN : DENSITY INTEGRALS = -6223.967776 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.65968 0.65261 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.42751 -0.65968 -0.76782 v5,v5c,v5x 0.17331 0.65261 -0.47930 :VZERY:v0,v0c,v0x -0.69294 0.00000 -0.69294 v5,v5c,v5x -0.69294 0.00000 -0.69294 :VZERX:v0,v0c,v0x 0.07551 0.75347 -0.67796 v5,v5c,v5x 0.07551 0.75347 -0.67796 ------- FeSe.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5675 E(BOTTOM)= -3.605 E(TOP)= -3.530 LOCAL ORBITAL :E2_0001: E( 2)= 0.2350 E(BOTTOM)= -0.010 E(TOP)= 0.480 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Se :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= 0.3000 APW+lo :E2_0002: E( 2)= -3.1250 E(BOTTOM)= -3.160 E(TOP)= -3.090 LOCAL ORBITAL :E0_0002: E( 0)= -1.0100 E(BOTTOM)= -1.550 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 551LOs: 54 RKM= 7.99 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5713319 -3.5713319 -3.5628613 -3.5628613 -3.5594187 :EIG00006: -3.5575384 -3.1218117 -3.1217522 -3.1212975 -3.1212764 :EIG00011: -3.1208840 -3.1208840 -3.1208362 -3.1208362 -3.1201728 :EIG00016: -3.1201295 -0.6606524 -0.5692397 -0.0391593 0.0780896 :EIG00021: 0.0947501 0.0947501 0.1504781 0.1593100 0.1593100 :EIG00026: 0.2836636 0.2865809 0.3285089 0.3442399 0.3442399 :EIG00031: 0.3775948 0.4276309 0.5277921 0.5277921 0.5881793 :EIG00036: 0.7358987 0.7979945 0.8921090 0.8921090 0.9149752 :EIG00041: 1.2867977 1.3449209 1.3578283 1.3700426 1.3755294 :EIG00046: 1.3789600 1.3789600 1.4300626 1.4678429 1.4678429 :EIG00051: 1.5871618 1.5871618 1.6774220 1.7094312 1.8902758 :EIG00056: 1.9661892 ******************************************************** :KPT : NUMBER OF K-POINTS: 819 ------- FeSe.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00022: 22 0.082059 0.146875 2.00000000 :BAN00023: 23 0.100455 0.157791 2.00000000 :BAN00024: 24 0.121208 0.179281 2.00000000 :BAN00025: 25 0.156470 0.239952 2.00000000 :BAN00026: 26 0.201307 0.287456 2.00000000 :BAN00027: 27 0.222355 0.300012 2.00000000 :BAN00028: 28 0.224493 0.328509 2.00000000 :BAN00029: 29 0.268138 0.358183 1.92532864 :BAN00030: 30 0.268138 0.358183 1.86105060 :BAN00031: 31 0.305599 0.453883 0.11778020 :BAN00032: 32 0.305864 0.455118 0.09584055 :BAN00033: 33 0.392303 0.527792 0.00000000 :BAN00034: 34 0.392303 0.527792 0.00000000 :BAN00035: 35 0.588179 0.851671 0.00000000 :BAN00036: 36 0.695041 0.862328 0.00000000 :BAN00037: 37 0.771357 0.970673 0.00000000 Energy to separate low and high energystates: -0.08916 :NLDA : NUMBER OF ELECTRONS = 60.000 :FLDA : F E R M I - ENERGY = 0.82884 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 60.000 :FER : F E R M I - ENERGY = 0.42229 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.045809 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3852 6.4396 6.1767 0.0345 2.1286 4.3110 0.0000 1.3652 1.2224 1.2408 2.3484 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0625 -0.6212 6.0476 -3.5344 0.0564 -0.6157 0.0065 -0.7518 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3227 0.0528 0.3920 0.1029 6.1203 0.2524 0.0281 0.1456 :VZZ001: EFG INSIDE SPHERE 1 = 0.389287 UP TO R = 2.38000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.646645 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.4031 2.187110.0434 0.0107 0.7443 1.4428 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: 1.2990 -0.5904 0.0147 -0.6848 9.9819 -3.1210 0.0002 -2.7262 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.1041 0.0796 2.1724 0.0999 0.0615 0.2125 0.0104 0.2512 :VZZ002: EFG INSIDE SPHERE 2 = -4.155438 UP TO R = 2.11000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 60.000000 :SUM : SUM OF EIGENVALUES = -103.135832286 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 76.976018666 = 26.1523707472 sum_i Sigma_oo(i)*n(i)/2= 81.7810065657 *n/2= 81.7762281215 :EORB -0.70561783703 ------- FeSe.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.460619766 Ry :2S 001: 2S -59.385618756 Ry :2PP001: 2P* -51.087688718 Ry :2P 001: 2P -50.170279040 Ry :3S 001: 3S -6.057576229 Ry 2.ATOM Se 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 1418.016 0.000 0.000 -1418.016 :1S 002: 1S -918.025046982 Ry :2S 002: 2S -117.290852318 Ry :2PP002: 2P* -105.138415563 Ry :2P 002: 2P -102.069038477 Ry :3S 002: 3S -14.904257208 Ry :3PP002: 3P* -10.748961668 Ry :3P 002: 3P -10.317414716 Ry ------- FeSe.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.824954 0.000000 14883.055235 14888.880189 :RTO002: 2 54.268234 0.000000 39112.288954 39166.557188 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 6.6150492 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0448758 :NTO002: TOTAL CHARGE IN SPHERE 2 = 31.6462479 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 120.00000 119.99730 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 6.6179287 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0447440 :OTO002: TOTAL CHARGE IN SPHERE 2 = 31.6462916 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 120.00000 120.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0002745 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000587 :DIS : CHARGE DISTANCE ( 0.0002745 for atom 1 spin 1) 0.0001666 :BIG check (qbig,qrms,qtot) 0.915D-04 0.140D-03 0.167D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 8.77603 DISTAN 0.0001246 :CHARG: CLM CHARGE TOTAL 3.20593 DISTAN 0.0001940 :REDuction and DMIX in Broyd: 1.0996 0.2000 :INFO : Dynamic rescale 0.364D+01 :INFO : Number of Memory Steps 8 Skipping 325 :INFO : Reduction 0.9602 Expected 0.0292 Next 0.0304 All 0.9608 :INFO : Bounds 0.504D-01 0.200D+00 0.329D+01 0.504D-01 :DIRM : MEMORY 8/8 RESCALE 3.640 RED 0.960 PRED 0.029 NEXT 0.030 :INFO : DMIXM and Projections 0.504D-01 0.304D-01 :DIRP : |BROYD|= 0.175D-04 |PRATT|= 0.132D-03 ANGLE= 20.6 DEGREES :DIRB : |BROYD|= 0.727D-04 |PRATT|= 0.595D-03 ANGLE= 25.6 DEGREES MSEC1 MIXING SCHEME WITH 0.050 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 6.6179295 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0447440 :CTO002: TOTAL CHARGE IN SPHERE 2 = 31.6462913 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 120.00000 120.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14812.659233 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 370.879 0.000 0.000 370.879 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 370.879 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 370.879000000 partial forces ------- FeSe.scf0 -------- --------- :ITE850:850. ITERATION --------- :NATO : 2 INDEPENDEND AND 4 TOTAL ATOMS IN UNITCELL SUBSTANCE: FeSe LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.12881 7.12881 10.43450 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 530.28024 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 80 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.31315E+00 :EFG001: EFG = 0.46201 *10**21 V / m**2 V20 TOT/SRF= 0.40011 -0.05146 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.23100 0.00000 0.00000 -0.23100 0.00000 0.00000 0.00000 -0.23100 0.00000 0.00000 -0.23100 0.00000 0.00000 0.00000 0.46201 0.00000 0.00000 0.46201 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 Se VCOUL-ZERO = 0.13075E+00 :EFG002: EFG = -4.17097 *10**21 V / m**2 V20 TOT/SRF= -3.61217 0.01021 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 2.08549 0.00000 0.00000 2.08549 0.00000 0.00000 0.00000 2.08549 0.00000 0.00000 2.08549 0.00000 0.00000 0.00000 -4.17097 0.00000 0.00000 -4.17097 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 1788.907 0.000 0.000 1788.907 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.5500983E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.5500983E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4440105E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4440105E-03 :DEN : DENSITY INTEGRALS = -6223.967766 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.65968 0.65261 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.42751 -0.65968 -0.76782 v5,v5c,v5x 0.17331 0.65261 -0.47930 :VZERY:v0,v0c,v0x -0.69294 0.00000 -0.69294 v5,v5c,v5x -0.69294 0.00000 -0.69294 :VZERX:v0,v0c,v0x 0.07551 0.75347 -0.67796 v5,v5c,v5x 0.07551 0.75347 -0.67796 ------- FeSe.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5675 E(BOTTOM)= -3.605 E(TOP)= -3.530 LOCAL ORBITAL :E2_0001: E( 2)= 0.2350 E(BOTTOM)= -0.010 E(TOP)= 0.480 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Se :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= 0.3000 APW+lo :E2_0002: E( 2)= -3.1250 E(BOTTOM)= -3.160 E(TOP)= -3.090 LOCAL ORBITAL :E0_0002: E( 0)= -1.0100 E(BOTTOM)= -1.550 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 551LOs: 54 RKM= 7.99 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5713328 -3.5713328 -3.5628621 -3.5628621 -3.5594173 :EIG00006: -3.5575370 -3.1218118 -3.1217523 -3.1212976 -3.1212766 :EIG00011: -3.1208843 -3.1208843 -3.1208365 -3.1208365 -3.1201731 :EIG00016: -3.1201298 -0.6606526 -0.5692399 -0.0391595 0.0780888 :EIG00021: 0.0947502 0.0947502 0.1504771 0.1593100 0.1593100 :EIG00026: 0.2836645 0.2865816 0.3285077 0.3442402 0.3442402 :EIG00031: 0.3775937 0.4276307 0.5277923 0.5277923 0.5881791 :EIG00036: 0.7358983 0.7979949 0.8921086 0.8921086 0.9149757 :EIG00041: 1.2867977 1.3449210 1.3578282 1.3700425 1.3755293 :EIG00046: 1.3789596 1.3789596 1.4300626 1.4678429 1.4678429 :EIG00051: 1.5871617 1.5871617 1.6774217 1.7094313 1.8902753 :EIG00056: 1.9661889 ******************************************************** :KPT : NUMBER OF K-POINTS: 819 ------- FeSe.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00022: 22 0.082059 0.146875 2.00000000 :BAN00023: 23 0.100455 0.157790 2.00000000 :BAN00024: 24 0.121208 0.179281 2.00000000 :BAN00025: 25 0.156469 0.239952 2.00000000 :BAN00026: 26 0.201307 0.287457 2.00000000 :BAN00027: 27 0.222354 0.300013 2.00000000 :BAN00028: 28 0.224493 0.328508 2.00000000 :BAN00029: 29 0.268138 0.358183 1.92532744 :BAN00030: 30 0.268138 0.358183 1.86105070 :BAN00031: 31 0.305599 0.453883 0.11778039 :BAN00032: 32 0.305864 0.455118 0.09584147 :BAN00033: 33 0.392303 0.527792 0.00000000 :BAN00034: 34 0.392303 0.527792 0.00000000 :BAN00035: 35 0.588179 0.851671 0.00000000 :BAN00036: 36 0.695041 0.862327 0.00000000 :BAN00037: 37 0.771357 0.970672 0.00000000 Energy to separate low and high energystates: -0.08916 :NLDA : NUMBER OF ELECTRONS = 60.000 :FLDA : F E R M I - ENERGY = 0.82884 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 60.000 :FER : F E R M I - ENERGY = 0.42229 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.045809 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3852 6.4396 6.1767 0.0345 2.1286 4.3110 0.0000 1.3652 1.2224 1.2408 2.3484 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0625 -0.6212 6.0476 -3.5344 0.0564 -0.6157 0.0065 -0.7518 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3227 0.0528 0.3920 0.1029 6.1203 0.2524 0.0281 0.1456 :VZZ001: EFG INSIDE SPHERE 1 = 0.389917 UP TO R = 2.38000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.646646 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.4031 2.187110.0434 0.0107 0.7443 1.4428 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: 1.2990 -0.5904 0.0147 -0.6848 9.9819 -3.1210 0.0002 -2.7262 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.1041 0.0796 2.1724 0.0999 0.0615 0.2125 0.0104 0.2512 :VZZ002: EFG INSIDE SPHERE 2 = -4.155475 UP TO R = 2.11000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 60.000000 :SUM : SUM OF EIGENVALUES = -103.135841771 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 76.976018666 = 26.1523707472 sum_i Sigma_oo(i)*n(i)/2= 81.7810065657 *n/2= 81.7762281215 :EORB -0.70561783703 ------- FeSe.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.460619718 Ry :2S 001: 2S -59.385618674 Ry :2PP001: 2P* -51.087688640 Ry :2P 001: 2P -50.170278961 Ry :3S 001: 3S -6.057576286 Ry 2.ATOM Se 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 1418.025 0.000 0.000 -1418.025 :1S 002: 1S -918.025046800 Ry :2S 002: 2S -117.290852252 Ry :2PP002: 2P* -105.138415473 Ry :2P 002: 2P -102.069038391 Ry :3S 002: 3S -14.904257421 Ry :3PP002: 3P* -10.748961880 Ry :3P 002: 3P -10.317414932 Ry ------- FeSe.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.824955 0.000000 14883.055228 14888.880184 :RTO002: 2 54.268241 0.000000 39112.288950 39166.557191 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 6.6150492 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0448757 :NTO002: TOTAL CHARGE IN SPHERE 2 = 31.6462481 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 120.00000 119.99730 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 6.6179295 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0447440 :OTO002: TOTAL CHARGE IN SPHERE 2 = 31.6462913 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 120.00000 120.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0002726 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000579 :DIS : CHARGE DISTANCE ( 0.0002726 for atom 1 spin 1) 0.0001653 :BIG check (qbig,qrms,qtot) 0.909D-04 0.139D-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 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 8.77602 DISTAN 0.0001236 :CHARG: CLM CHARGE TOTAL 3.20593 DISTAN 0.0001925 :REDuction and DMIX in Broyd: 1.0996 0.2000 :INFO : Dynamic rescale 0.372D+01 :INFO : Number of Memory Steps 8 Skipping 326 :INFO : Reduction 0.9926 Expected 0.0304 Next 0.0306 All 0.9926 :INFO : Bounds 0.508D-01 0.200D+00 0.327D+01 0.508D-01 :DIRM : MEMORY 8/8 RESCALE 3.718 RED 0.993 PRED 0.030 NEXT 0.031 :INFO : DMIXM and Projections 0.508D-01 0.306D-01 :DIRP : |BROYD|= 0.406D-03 |PRATT|= 0.134D-03 ANGLE= 16.5 DEGREES :DIRB : |BROYD|= 0.161D-02 |PRATT|= 0.595D-03 ANGLE= 23.1 DEGREES MSEC1 MIXING SCHEME WITH 0.051 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 6.6179386 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0447433 :CTO002: TOTAL CHARGE IN SPHERE 2 = 31.6462874 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 120.00000 120.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14812.659232 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 370.882 0.000 0.000 370.882 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 370.882 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 370.882000000 partial forces ------- FeSe.scf0 -------- --------- :ITE851:851. ITERATION --------- :NATO : 2 INDEPENDEND AND 4 TOTAL ATOMS IN UNITCELL SUBSTANCE: FeSe LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.12881 7.12881 10.43450 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 530.28024 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 80 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.31314E+00 :EFG001: EFG = 0.45086 *10**21 V / m**2 V20 TOT/SRF= 0.39046 -0.05156 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.22543 0.00000 0.00000 -0.22543 0.00000 0.00000 0.00000 -0.22543 0.00000 0.00000 -0.22543 0.00000 0.00000 0.00000 0.45086 0.00000 0.00000 0.45086 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 Se VCOUL-ZERO = 0.13075E+00 :EFG002: EFG = -4.16476 *10**21 V / m**2 V20 TOT/SRF= -3.60679 0.01025 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 2.08238 0.00000 0.00000 2.08238 0.00000 0.00000 0.00000 2.08238 0.00000 0.00000 2.08238 0.00000 0.00000 0.00000 -4.16476 0.00000 0.00000 -4.16476 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 1788.967 0.000 0.000 1788.967 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.5502264E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.5502264E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4439533E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4439533E-03 :DEN : DENSITY INTEGRALS = -6223.967576 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.65971 0.65260 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.42753 -0.65971 -0.76782 v5,v5c,v5x 0.17331 0.65260 -0.47929 :VZERY:v0,v0c,v0x -0.69294 0.00000 -0.69294 v5,v5c,v5x -0.69294 0.00000 -0.69294 :VZERX:v0,v0c,v0x 0.07551 0.75346 -0.67795 v5,v5c,v5x 0.07551 0.75346 -0.67795 ------- FeSe.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5675 E(BOTTOM)= -3.605 E(TOP)= -3.530 LOCAL ORBITAL :E2_0001: E( 2)= 0.2350 E(BOTTOM)= -0.010 E(TOP)= 0.480 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Se :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= 0.3000 APW+lo :E2_0002: E( 2)= -3.1250 E(BOTTOM)= -3.160 E(TOP)= -3.090 LOCAL ORBITAL :E0_0002: E( 0)= -1.0100 E(BOTTOM)= -1.550 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 551LOs: 54 RKM= 7.99 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5713482 -3.5713482 -3.5628775 -3.5628775 -3.5593788 :EIG00006: -3.5574985 -3.1218147 -3.1217552 -3.1213008 -3.1212797 :EIG00011: -3.1208891 -3.1208891 -3.1208413 -3.1208413 -3.1201784 :EIG00016: -3.1201351 -0.6606543 -0.5692412 -0.0391636 0.0780725 :EIG00021: 0.0947568 0.0947568 0.1504579 0.1593123 0.1593123 :EIG00026: 0.2836900 0.2866022 0.3284853 0.3442494 0.3442494 :EIG00031: 0.3775721 0.4276251 0.5277986 0.5277986 0.5881767 :EIG00036: 0.7358900 0.7980055 0.8921014 0.8921014 0.9149899 :EIG00041: 1.2867988 1.3449237 1.3578284 1.3700425 1.3755258 :EIG00046: 1.3789548 1.3789548 1.4300647 1.4678441 1.4678441 :EIG00051: 1.5871596 1.5871596 1.6774150 1.7094343 1.8902678 :EIG00056: 1.9661839 ******************************************************** :KPT : NUMBER OF K-POINTS: 819 ------- FeSe.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00022: 22 0.082066 0.146873 2.00000000 :BAN00023: 23 0.100453 0.157772 2.00000000 :BAN00024: 24 0.121208 0.179284 2.00000000 :BAN00025: 25 0.156451 0.239942 2.00000000 :BAN00026: 26 0.201313 0.287482 2.00000000 :BAN00027: 27 0.222344 0.300030 2.00000000 :BAN00028: 28 0.224499 0.328485 2.00000000 :BAN00029: 29 0.268149 0.358192 1.92529932 :BAN00030: 30 0.268149 0.358192 1.86104888 :BAN00031: 31 0.305611 0.453884 0.11778702 :BAN00032: 32 0.305876 0.455119 0.09586479 :BAN00033: 33 0.392305 0.527799 0.00000000 :BAN00034: 34 0.392305 0.527799 0.00000000 :BAN00035: 35 0.588177 0.851673 0.00000000 :BAN00036: 36 0.695042 0.862326 0.00000000 :BAN00037: 37 0.771354 0.970669 0.00000000 Energy to separate low and high energystates: -0.08916 :NLDA : NUMBER OF ELECTRONS = 60.000 :FLDA : F E R M I - ENERGY = 0.82884 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 60.000 :FER : F E R M I - ENERGY = 0.42229 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.045786 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3852 6.4396 6.1767 0.0345 2.1286 4.3110 0.0000 1.3651 1.2225 1.2409 2.3482 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0625 -0.6213 6.0476 -3.5344 0.0564 -0.6157 0.0065 -0.7518 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3227 0.0528 0.3920 0.1029 6.1203 0.2524 0.0281 0.1456 :VZZ001: EFG INSIDE SPHERE 1 = 0.405182 UP TO R = 2.38000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.646657 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.4031 2.187210.0434 0.0107 0.7443 1.4428 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: 1.2990 -0.5904 0.0147 -0.6848 9.9819 -3.1210 0.0002 -2.7263 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.1041 0.0796 2.1724 0.0999 0.0615 0.2125 0.0104 0.2512 :VZZ002: EFG INSIDE SPHERE 2 = -4.155945 UP TO R = 2.11000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 60.000000 :SUM : SUM OF EIGENVALUES = -103.135896214 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 76.976018666 = 26.1523707472 sum_i Sigma_oo(i)*n(i)/2= 81.7810065657 *n/2= 81.7762281215 :EORB -0.70561783703 ------- FeSe.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.460621742 Ry :2S 001: 2S -59.385616761 Ry :2PP001: 2P* -51.087687240 Ry :2P 001: 2P -50.170277518 Ry :3S 001: 3S -6.057573354 Ry 2.ATOM Se 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 1418.124 0.000 0.000 -1418.124 :1S 002: 1S -918.025051355 Ry :2S 002: 2S -117.290856534 Ry :2PP002: 2P* -105.138419762 Ry :2P 002: 2P -102.069042678 Ry :3S 002: 3S -14.904261862 Ry :3PP002: 3P* -10.748966286 Ry :3P 002: 3P -10.317419329 Ry ------- FeSe.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.824963 0.000000 14883.055252 14888.880215 :RTO002: 2 54.268321 0.000000 39112.289012 39166.557333 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 6.6150709 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0448533 :NTO002: TOTAL CHARGE IN SPHERE 2 = 31.6462596 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 120.00000 119.99730 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 6.6179386 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0447433 :OTO002: TOTAL CHARGE IN SPHERE 2 = 31.6462874 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 120.00000 120.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0002267 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000437 :DIS : CHARGE DISTANCE ( 0.0002267 for atom 1 spin 1) 0.0001352 :BIG check (qbig,qrms,qtot) 0.756D-04 0.115D-03 0.135D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 8.77597 DISTAN 0.0001024 :CHARG: CLM CHARGE TOTAL 3.20593 DISTAN 0.0001594 :REDuction and DMIX in Broyd: 1.0997 0.2000 :INFO : Dynamic rescale 0.400D+01 :INFO : Number of Memory Steps 8 Skipping 327 :INFO : Reduction 0.8279 Expected 0.0306 Next 0.0717 All 0.8279 :INFO : Bounds 0.614D-01 0.200D+00 0.140D+01 0.614D-01 :DIRM : MEMORY 8/8 RESCALE 4.002 RED 0.828 PRED 0.031 NEXT 0.072 :INFO : DMIXM and Projections 0.614D-01 0.717D-01 :DIRP : |BROYD|= 0.212D-02 |PRATT|= 0.145D-03 ANGLE= 18.3 DEGREES :DIRB : |BROYD|= 0.772D-02 |PRATT|= 0.598D-03 ANGLE= 23.1 DEGREES MSEC1 MIXING SCHEME WITH 0.061 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 6.6179936 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0447296 :CTO002: TOTAL CHARGE IN SPHERE 2 = 31.6462736 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 120.00000 120.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14812.659226 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 370.843 0.000 0.000 370.843 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 370.843 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 370.843000000 partial forces ------- FeSe.scf0 -------- --------- :ITE852:852. ITERATION --------- :NATO : 2 INDEPENDEND AND 4 TOTAL ATOMS IN UNITCELL SUBSTANCE: FeSe LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.12881 7.12881 10.43450 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 530.28024 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 80 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.31311E+00 :EFG001: EFG = 0.39774 *10**21 V / m**2 V20 TOT/SRF= 0.34445 -0.05199 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.19887 0.00000 0.00000 -0.19887 0.00000 0.00000 0.00000 -0.19887 0.00000 0.00000 -0.19887 0.00000 0.00000 0.00000 0.39774 0.00000 0.00000 0.39774 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 Se VCOUL-ZERO = 0.13075E+00 :EFG002: EFG = -4.13334 *10**21 V / m**2 V20 TOT/SRF= -3.57958 0.01040 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 2.06667 0.00000 0.00000 2.06667 0.00000 0.00000 0.00000 2.06667 0.00000 0.00000 2.06667 0.00000 0.00000 0.00000 -4.13334 0.00000 0.00000 -4.13334 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 1789.219 0.000 0.000 1789.219 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.5509117E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.5509117E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4436672E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4436672E-03 :DEN : DENSITY INTEGRALS = -6223.967085 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.65986 0.65256 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.42765 -0.65986 -0.76778 v5,v5c,v5x 0.17331 0.65256 -0.47926 :VZERY:v0,v0c,v0x -0.69294 0.00000 -0.69294 v5,v5c,v5x -0.69294 0.00000 -0.69294 :VZERX:v0,v0c,v0x 0.07549 0.75339 -0.67790 v5,v5c,v5x 0.07549 0.75339 -0.67790 ------- FeSe.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5675 E(BOTTOM)= -3.605 E(TOP)= -3.530 LOCAL ORBITAL :E2_0001: E( 2)= 0.2350 E(BOTTOM)= -0.010 E(TOP)= 0.480 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Se :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= 0.3000 APW+lo :E2_0002: E( 2)= -3.1250 E(BOTTOM)= -3.160 E(TOP)= -3.090 LOCAL ORBITAL :E0_0002: E( 0)= -1.0100 E(BOTTOM)= -1.550 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 551LOs: 54 RKM= 7.99 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5714204 -3.5714204 -3.5629497 -3.5629497 -3.5591923 :EIG00006: -3.5573117 -3.1218246 -3.1217650 -3.1213117 -3.1212906 :EIG00011: -3.1209084 -3.1209084 -3.1208606 -3.1208606 -3.1202001 :EIG00016: -3.1201568 -0.6606604 -0.5692451 -0.0391815 0.0779963 :EIG00021: 0.0947899 0.0947899 0.1503671 0.1593250 0.1593250 :EIG00026: 0.2838133 0.2867022 0.3283792 0.3442956 0.3442956 :EIG00031: 0.3774702 0.4275999 0.5278307 0.5278307 0.5881665 :EIG00036: 0.7358518 0.7980573 0.8920683 0.8920683 0.9150590 :EIG00041: 1.2868055 1.3449371 1.3578314 1.3700433 1.3755103 :EIG00046: 1.3789326 1.3789326 1.4300759 1.4678507 1.4678507 :EIG00051: 1.5871511 1.5871511 1.6773822 1.7094500 1.8902316 :EIG00056: 1.9661616 ******************************************************** :KPT : NUMBER OF K-POINTS: 819 ------- FeSe.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00022: 22 0.082096 0.146862 2.00000000 :BAN00023: 23 0.100398 0.157687 2.00000000 :BAN00024: 24 0.121209 0.179301 2.00000000 :BAN00025: 25 0.156365 0.239900 2.00000000 :BAN00026: 26 0.201344 0.287607 2.00000000 :BAN00027: 27 0.222299 0.300114 2.00000000 :BAN00028: 28 0.224527 0.328379 2.00000000 :BAN00029: 29 0.268180 0.358232 1.92516403 :BAN00030: 30 0.268204 0.358232 1.86104153 :BAN00031: 31 0.305672 0.453890 0.11781839 :BAN00032: 32 0.305937 0.455126 0.09597605 :BAN00033: 33 0.392317 0.527831 0.00000000 :BAN00034: 34 0.392317 0.527831 0.00000000 :BAN00035: 35 0.588167 0.851686 0.00000000 :BAN00036: 36 0.695046 0.862318 0.00000000 :BAN00037: 37 0.771339 0.970653 0.00000000 Energy to separate low and high energystates: -0.08918 :NLDA : NUMBER OF ELECTRONS = 60.000 :FLDA : F E R M I - ENERGY = 0.82885 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 60.000 :FER : F E R M I - ENERGY = 0.42228 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.045680 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3852 6.4397 6.1766 0.0346 2.1286 4.3110 0.0000 1.3645 1.2233 1.2413 2.3474 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0625 -0.6213 6.0476 -3.5344 0.0564 -0.6157 0.0065 -0.7518 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3227 0.0528 0.3920 0.1029 6.1201 0.2524 0.0281 0.1456 :VZZ001: EFG INSIDE SPHERE 1 = 0.478499 UP TO R = 2.38000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.646708 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.4031 2.187210.0434 0.0107 0.7443 1.4429 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: 1.2990 -0.5904 0.0147 -0.6848 9.9819 -3.1210 0.0002 -2.7266 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.1041 0.0796 2.1725 0.0998 0.0615 0.2125 0.0104 0.2512 :VZZ002: EFG INSIDE SPHERE 2 = -4.158252 UP TO R = 2.11000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 60.000000 :SUM : SUM OF EIGENVALUES = -103.136007023 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 76.976018666 = 26.1523707472 sum_i Sigma_oo(i)*n(i)/2= 81.7810065657 *n/2= 81.7762281215 :EORB -0.70561783703 ------- FeSe.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.460626214 Ry :2S 001: 2S -59.385602117 Ry :2PP001: 2P* -51.087675046 Ry :2P 001: 2P -50.170265118 Ry :3S 001: 3S -6.057557049 Ry 2.ATOM Se 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 1418.587 0.000 0.000 -1418.587 :1S 002: 1S -918.025068442 Ry :2S 002: 2S -117.290872850 Ry :2PP002: 2P* -105.138436049 Ry :2P 002: 2P -102.069058968 Ry :3S 002: 3S -14.904279070 Ry :3PP002: 3P* -10.748983330 Ry :3P 002: 3P -10.317436335 Ry ------- FeSe.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.825013 0.000000 14883.055349 14888.880362 :RTO002: 2 54.268638 0.000000 39112.289244 39166.557882 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 6.6151837 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0447465 :NTO002: TOTAL CHARGE IN SPHERE 2 = 31.6463100 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 120.00000 119.99730 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 6.6179936 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0447296 :OTO002: TOTAL CHARGE IN SPHERE 2 = 31.6462736 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 120.00000 120.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0000287 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000334 :DIS : CHARGE DISTANCE ( 0.0000334 for atom 2 spin 1) 0.0000311 :BIG check (qbig,qrms,qtot) 0.111D-04 0.220D-04 0.311D-04 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 8.77574 DISTAN 0.0000162 :CHARG: CLM CHARGE TOTAL 3.20594 DISTAN 0.0000086 :REDuction and DMIX in Broyd: 1.0999 0.2000 :INFO : Dynamic rescale 0.364D+01 :INFO : Number of Memory Steps 8 Skipping 328 :INFO : Reduction 0.1184 Expected 0.0717 Next 0.9960 All 0.0633 :INFO : Bounds 0.123D+00 0.200D+00 0.100D+00 0.100D+00 :DIRM : MEMORY 8/8 RESCALE 3.637 RED 0.118 PRED 0.072 NEXT 0.996 :INFO : DMIXM and Projections 0.100D+00 0.996D+00 :DIRP : |BROYD|= 0.383D-04 |PRATT|= 0.341D-04 ANGLE= 5.2 DEGREES :DIRB : |BROYD|= 0.648D-04 |PRATT|= 0.616D-04 ANGLE= 8.3 DEGREES MSEC1 MIXING SCHEME WITH 0.100 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 6.6179816 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0447315 :CTO002: TOTAL CHARGE IN SPHERE 2 = 31.6462777 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 120.00000 120.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14812.659194 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 370.632 0.000 0.000 370.632 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 370.632 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 370.632000000 partial forces ------- FeSe.scf0 -------- --------- :ITE853:853. ITERATION --------- :NATO : 2 INDEPENDEND AND 4 TOTAL ATOMS IN UNITCELL SUBSTANCE: FeSe LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.12881 7.12881 10.43450 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 530.28024 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 80 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.31310E+00 :EFG001: EFG = 0.39753 *10**21 V / m**2 V20 TOT/SRF= 0.34427 -0.05199 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.19876 0.00000 0.00000 -0.19876 0.00000 0.00000 0.00000 -0.19876 0.00000 0.00000 -0.19876 0.00000 0.00000 0.00000 0.39753 0.00000 0.00000 0.39753 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 Se VCOUL-ZERO = 0.13075E+00 :EFG002: EFG = -4.13278 *10**21 V / m**2 V20 TOT/SRF= -3.57909 0.01040 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 2.06639 0.00000 0.00000 2.06639 0.00000 0.00000 0.00000 2.06639 0.00000 0.00000 2.06639 0.00000 0.00000 0.00000 -4.13278 0.00000 0.00000 -4.13278 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 1789.298 0.000 0.000 1789.298 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.5509110E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.5509110E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4436682E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4436682E-03 :DEN : DENSITY INTEGRALS = -6223.967315 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.65986 0.65256 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.42765 -0.65986 -0.76778 v5,v5c,v5x 0.17331 0.65256 -0.47926 :VZERY:v0,v0c,v0x -0.69294 0.00000 -0.69294 v5,v5c,v5x -0.69294 0.00000 -0.69294 :VZERX:v0,v0c,v0x 0.07549 0.75339 -0.67790 v5,v5c,v5x 0.07549 0.75339 -0.67790 ------- FeSe.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5675 E(BOTTOM)= -3.605 E(TOP)= -3.530 LOCAL ORBITAL :E2_0001: E( 2)= 0.2350 E(BOTTOM)= -0.010 E(TOP)= 0.480 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Se :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= 0.3000 APW+lo :E2_0002: E( 2)= -3.1250 E(BOTTOM)= -3.160 E(TOP)= -3.090 LOCAL ORBITAL :E0_0002: E( 0)= -1.0100 E(BOTTOM)= -1.550 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 551LOs: 54 RKM= 7.99 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5714211 -3.5714211 -3.5629504 -3.5629504 -3.5591917 :EIG00006: -3.5573111 -3.1218213 -3.1217618 -3.1213085 -3.1212874 :EIG00011: -3.1209054 -3.1209054 -3.1208576 -3.1208576 -3.1201971 :EIG00016: -3.1201538 -0.6606599 -0.5692444 -0.0391818 0.0779954 :EIG00021: 0.0947899 0.0947899 0.1503657 0.1593252 0.1593252 :EIG00026: 0.2838135 0.2867027 0.3283781 0.3442955 0.3442955 :EIG00031: 0.3774692 0.4276006 0.5278315 0.5278315 0.5881664 :EIG00036: 0.7358514 0.7980570 0.8920679 0.8920679 0.9150591 :EIG00041: 1.2868058 1.3449368 1.3578315 1.3700438 1.3755099 :EIG00046: 1.3789316 1.3789316 1.4300762 1.4678513 1.4678513 :EIG00051: 1.5871518 1.5871518 1.6773830 1.7094498 1.8902324 :EIG00056: 1.9661615 ******************************************************** :KPT : NUMBER OF K-POINTS: 819 ------- FeSe.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00022: 22 0.082096 0.146862 2.00000000 :BAN00023: 23 0.100398 0.157686 2.00000000 :BAN00024: 24 0.121209 0.179301 2.00000000 :BAN00025: 25 0.156364 0.239899 2.00000000 :BAN00026: 26 0.201343 0.287607 2.00000000 :BAN00027: 27 0.222298 0.300115 2.00000000 :BAN00028: 28 0.224527 0.328378 2.00000000 :BAN00029: 29 0.268179 0.358232 1.92516298 :BAN00030: 30 0.268204 0.358232 1.86104292 :BAN00031: 31 0.305672 0.453890 0.11781790 :BAN00032: 32 0.305937 0.455126 0.09597620 :BAN00033: 33 0.392317 0.527832 0.00000000 :BAN00034: 34 0.392317 0.527832 0.00000000 :BAN00035: 35 0.588166 0.851686 0.00000000 :BAN00036: 36 0.695047 0.862318 0.00000000 :BAN00037: 37 0.771339 0.970653 0.00000000 Energy to separate low and high energystates: -0.08918 :NLDA : NUMBER OF ELECTRONS = 60.000 :FLDA : F E R M I - ENERGY = 0.82885 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 60.000 :FER : F E R M I - ENERGY = 0.42211 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.046875 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3852 6.4397 6.1778 0.0345 2.1285 4.3111 0.0000 1.3609 1.2249 1.2402 2.3518 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0625 -0.6213 6.0476 -3.5344 0.0564 -0.6157 0.0065 -0.7518 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3227 0.0524 0.3921 0.1027 6.1214 0.2523 0.0281 0.1455 :VZZ001: EFG INSIDE SPHERE 1 = 0.535421 UP TO R = 2.38000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.645802 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.4031 2.186210.0434 0.0107 0.7441 1.4422 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: 1.2990 -0.5904 0.0147 -0.6848 9.9819 -3.1210 0.0002 -2.7266 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.1041 0.0796 2.1715 0.0998 0.0615 0.2122 0.0105 0.2511 :VZZ002: EFG INSIDE SPHERE 2 = -4.167634 UP TO R = 2.11000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 60.000000 :SUM : SUM OF EIGENVALUES = -103.137578672 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 76.9793970703 = 26.1521528844 sum_i Sigma_oo(i)*n(i)/2= 81.7799259491 *n/2= 81.7679181232 :EORB -0.703899673402 ------- FeSe.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.460623164 Ry :2S 001: 2S -59.385600067 Ry :2PP001: 2P* -51.087672819 Ry :2P 001: 2P -50.170262906 Ry :3S 001: 3S -6.057557275 Ry 2.ATOM Se 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 1418.635 0.000 0.000 -1418.635 :1S 002: 1S -918.025064567 Ry :2S 002: 2S -117.290869001 Ry :2PP002: 2P* -105.138432185 Ry :2P 002: 2P -102.069055105 Ry :3S 002: 3S -14.904275861 Ry :3PP002: 3P* -10.748980139 Ry :3P 002: 3P -10.317433163 Ry ------- FeSe.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.824614 0.000000 14883.055296 14888.879910 :RTO002: 2 54.268865 0.000000 39112.289203 39166.558069 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 6.6146041 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0459420 :NTO002: TOTAL CHARGE IN SPHERE 2 = 31.6454043 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 120.00000 119.99730 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 6.6179816 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0447315 :OTO002: TOTAL CHARGE IN SPHERE 2 = 31.6462777 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 120.00000 120.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0008431 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0007933 :DIS : CHARGE DISTANCE ( 0.0008431 for atom 1 spin 1) 0.0008182 :BIG check (qbig,qrms,qtot) 0.281D-03 0.579D-03 0.818D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 8.77577 DISTAN 0.0001546 :CHARG: CLM CHARGE TOTAL 3.20594 DISTAN 0.0002773 :REDuction and DMIX in Broyd: 1.0984 0.2000 :INFO : Dynamic rescale 0.366D+01 :INFO : Number of Memory Steps 8 Skipping 329 :INFO : Reduction 23.7306 Expected 0.9960 Next 0.0367 All 27.2639 :INFO : Bounds 0.502D-01 0.200D+00 0.273D+01 0.502D-01 :DIRM : MEMORY 8/8 RESCALE 3.659 RED 23.731 PRED 0.996 NEXT 0.037 :INFO : DMIXM and Projections 0.502D-01 0.367D-01 :DIRP : |BROYD|= 0.237D-04 |PRATT|= 0.164D-03 ANGLE= 88.2 DEGREES :DIRB : |BROYD|= 0.393D-04 |PRATT|= 0.841D-03 ANGLE= 105.5 DEGREES MSEC1 MIXING SCHEME WITH 0.050 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 6.6179889 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0447302 :CTO002: TOTAL CHARGE IN SPHERE 2 = 31.6462753 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 120.00000 120.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14812.659103 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 370.663 0.000 0.000 370.663 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 370.663 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 370.663000000 partial forces ------- FeSe.scf0 -------- --------- :ITE854:854. ITERATION --------- :NATO : 2 INDEPENDEND AND 4 TOTAL ATOMS IN UNITCELL SUBSTANCE: FeSe LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.12881 7.12881 10.43450 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 530.28024 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 80 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.31311E+00 :EFG001: EFG = 0.39761 *10**21 V / m**2 V20 TOT/SRF= 0.34434 -0.05199 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.19880 0.00000 0.00000 -0.19880 0.00000 0.00000 0.00000 -0.19880 0.00000 0.00000 -0.19880 0.00000 0.00000 0.00000 0.39761 0.00000 0.00000 0.39761 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 Se VCOUL-ZERO = 0.13075E+00 :EFG002: EFG = -4.13303 *10**21 V / m**2 V20 TOT/SRF= -3.57931 0.01040 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 2.06652 0.00000 0.00000 2.06652 0.00000 0.00000 0.00000 2.06652 0.00000 0.00000 2.06652 0.00000 0.00000 0.00000 -4.13303 0.00000 0.00000 -4.13303 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 1789.266 0.000 0.000 1789.266 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.5509106E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.5509106E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4436671E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4436671E-03 :DEN : DENSITY INTEGRALS = -6223.967200 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.65986 0.65256 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.42765 -0.65986 -0.76778 v5,v5c,v5x 0.17331 0.65256 -0.47926 :VZERY:v0,v0c,v0x -0.69294 0.00000 -0.69294 v5,v5c,v5x -0.69294 0.00000 -0.69294 :VZERX:v0,v0c,v0x 0.07549 0.75339 -0.67790 v5,v5c,v5x 0.07549 0.75339 -0.67790 ------- FeSe.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5675 E(BOTTOM)= -3.605 E(TOP)= -3.530 LOCAL ORBITAL :E2_0001: E( 2)= 0.2350 E(BOTTOM)= -0.010 E(TOP)= 0.480 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Se :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= 0.3000 APW+lo :E2_0002: E( 2)= -3.1250 E(BOTTOM)= -3.160 E(TOP)= -3.090 LOCAL ORBITAL :E0_0002: E( 0)= -1.0100 E(BOTTOM)= -1.550 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 551LOs: 54 RKM= 7.99 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5714210 -3.5714210 -3.5629503 -3.5629503 -3.5591921 :EIG00006: -3.5573115 -3.1218230 -3.1217634 -3.1213101 -3.1212891 :EIG00011: -3.1209069 -3.1209069 -3.1208591 -3.1208591 -3.1201987 :EIG00016: -3.1201554 -0.6606603 -0.5692449 -0.0391818 0.0779957 :EIG00021: 0.0947897 0.0947897 0.1503661 0.1593250 0.1593250 :EIG00026: 0.2838133 0.2867024 0.3283784 0.3442954 0.3442954 :EIG00031: 0.3774694 0.4276002 0.5278310 0.5278310 0.5881663 :EIG00036: 0.7358514 0.7980571 0.8920680 0.8920680 0.9150591 :EIG00041: 1.2868057 1.3449370 1.3578314 1.3700435 1.3755101 :EIG00046: 1.3789319 1.3789319 1.4300760 1.4678510 1.4678510 :EIG00051: 1.5871514 1.5871514 1.6773825 1.7094498 1.8902319 :EIG00056: 1.9661615 ******************************************************** :KPT : NUMBER OF K-POINTS: 819 ------- FeSe.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00022: 22 0.082096 0.146862 2.00000000 :BAN00023: 23 0.100398 0.157686 2.00000000 :BAN00024: 24 0.121209 0.179301 2.00000000 :BAN00025: 25 0.156364 0.239900 2.00000000 :BAN00026: 26 0.201343 0.287607 2.00000000 :BAN00027: 27 0.222298 0.300115 2.00000000 :BAN00028: 28 0.224527 0.328378 2.00000000 :BAN00029: 29 0.268179 0.358232 1.92516342 :BAN00030: 30 0.268204 0.358232 1.86104242 :BAN00031: 31 0.305672 0.453890 0.11781806 :BAN00032: 32 0.305936 0.455126 0.09597611 :BAN00033: 33 0.392317 0.527831 0.00000000 :BAN00034: 34 0.392317 0.527831 0.00000000 :BAN00035: 35 0.588166 0.851686 0.00000000 :BAN00036: 36 0.695047 0.862318 0.00000000 :BAN00037: 37 0.771339 0.970653 0.00000000 Energy to separate low and high energystates: -0.08918 :NLDA : NUMBER OF ELECTRONS = 60.000 :FLDA : F E R M I - ENERGY = 0.82885 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 60.000 :FER : F E R M I - ENERGY = 0.42211 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.046871 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3852 6.4397 6.1778 0.0345 2.1285 4.3111 0.0000 1.3609 1.2249 1.2402 2.3518 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0625 -0.6213 6.0476 -3.5344 0.0564 -0.6157 0.0065 -0.7518 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3227 0.0524 0.3921 0.1027 6.1214 0.2523 0.0281 0.1455 :VZZ001: EFG INSIDE SPHERE 1 = 0.535281 UP TO R = 2.38000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.645804 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.4031 2.186210.0434 0.0107 0.7441 1.4422 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: 1.2990 -0.5904 0.0147 -0.6848 9.9819 -3.1210 0.0002 -2.7266 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.1041 0.0796 2.1715 0.0998 0.0615 0.2122 0.0105 0.2511 :VZZ002: EFG INSIDE SPHERE 2 = -4.167635 UP TO R = 2.11000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 59.999996 :SUM : SUM OF EIGENVALUES = -103.137615106 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 76.9793970703 = 26.1521528844 sum_i Sigma_oo(i)*n(i)/2= 81.7799259491 *n/2= 81.7679181232 :EORB -0.703899673402 ------- FeSe.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.460624529 Ry :2S 001: 2S -59.385601059 Ry :2PP001: 2P* -51.087673881 Ry :2P 001: 2P -50.170263963 Ry :3S 001: 3S -6.057557349 Ry 2.ATOM Se 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 1418.615 0.000 0.000 -1418.615 :1S 002: 1S -918.025066015 Ry :2S 002: 2S -117.290870614 Ry :2PP002: 2P* -105.138433773 Ry :2P 002: 2P -102.069056697 Ry :3S 002: 3S -14.904277505 Ry :3PP002: 3P* -10.748981772 Ry :3P 002: 3P -10.317434792 Ry ------- FeSe.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.824608 0.000000 14883.055314 14888.879922 :RTO002: 2 54.268883 0.000000 39112.289217 39166.558100 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 6.6146029 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0459382 :NTO002: TOTAL CHARGE IN SPHERE 2 = 31.6454068 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 120.00000 119.99729 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 6.6179889 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0447302 :OTO002: TOTAL CHARGE IN SPHERE 2 = 31.6462753 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 120.00000 120.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0008413 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0007894 :DIS : CHARGE DISTANCE ( 0.0008413 for atom 1 spin 1) 0.0008153 :BIG check (qbig,qrms,qtot) 0.280D-03 0.577D-03 0.815D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 8.77575 DISTAN 0.0001543 :CHARG: CLM CHARGE TOTAL 3.20594 DISTAN 0.0002772 :REDuction and DMIX in Broyd: 1.0984 0.2000 :INFO : Dynamic rescale 0.368D+01 :INFO : Number of Memory Steps 8 Skipping 330 :INFO : Reduction 0.9987 Expected 0.0367 Next 0.0179 All 0.9996 :INFO : Bounds 0.502D-01 0.200D+00 0.560D+01 0.502D-01 :DIRM : MEMORY 8/8 RESCALE 3.682 RED 0.999 PRED 0.037 NEXT 0.018 :INFO : DMIXM and Projections 0.502D-01 0.179D-01 :DIRP : |BROYD|= 0.211D-03 |PRATT|= 0.164D-03 ANGLE= 93.5 DEGREES :DIRB : |BROYD|= 0.334D-03 |PRATT|= 0.841D-03 ANGLE= 86.1 DEGREES MSEC1 MIXING SCHEME WITH 0.050 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 6.6179219 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0447433 :CTO002: TOTAL CHARGE IN SPHERE 2 = 31.6462958 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 120.00000 120.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14812.659104 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 370.651 0.000 0.000 370.651 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 370.651 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 370.651000000 partial forces ------- FeSe.scf0 -------- --------- :ITE855:855. ITERATION --------- :NATO : 2 INDEPENDEND AND 4 TOTAL ATOMS IN UNITCELL SUBSTANCE: FeSe LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.12881 7.12881 10.43450 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 530.28024 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 80 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.31310E+00 :EFG001: EFG = 0.39629 *10**21 V / m**2 V20 TOT/SRF= 0.34320 -0.05202 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.19815 0.00000 0.00000 -0.19815 0.00000 0.00000 0.00000 -0.19815 0.00000 0.00000 -0.19815 0.00000 0.00000 0.00000 0.39629 0.00000 0.00000 0.39629 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 Se VCOUL-ZERO = 0.13076E+00 :EFG002: EFG = -4.13032 *10**21 V / m**2 V20 TOT/SRF= -3.57696 0.01041 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 2.06516 0.00000 0.00000 2.06516 0.00000 0.00000 0.00000 2.06516 0.00000 0.00000 2.06516 0.00000 0.00000 0.00000 -4.13032 0.00000 0.00000 -4.13032 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 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 0.5509221E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.5509221E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4436730E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4436730E-03 :DEN : DENSITY INTEGRALS = -6223.968226 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.65987 0.65257 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.42766 -0.65987 -0.76778 v5,v5c,v5x 0.17331 0.65257 -0.47926 :VZERY:v0,v0c,v0x -0.69294 0.00000 -0.69294 v5,v5c,v5x -0.69294 0.00000 -0.69294 :VZERX:v0,v0c,v0x 0.07549 0.75338 -0.67789 v5,v5c,v5x 0.07549 0.75338 -0.67789 ------- FeSe.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5675 E(BOTTOM)= -3.605 E(TOP)= -3.530 LOCAL ORBITAL :E2_0001: E( 2)= 0.2350 E(BOTTOM)= -0.010 E(TOP)= 0.480 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Se :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= 0.3000 APW+lo :E2_0002: E( 2)= -3.1250 E(BOTTOM)= -3.160 E(TOP)= -3.090 LOCAL ORBITAL :E0_0002: E( 0)= -1.0100 E(BOTTOM)= -1.550 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 551LOs: 54 RKM= 7.99 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5714218 -3.5714218 -3.5629510 -3.5629510 -3.5591853 :EIG00006: -3.5573046 -3.1218094 -3.1217499 -3.1212968 -3.1212757 :EIG00011: -3.1208941 -3.1208941 -3.1208463 -3.1208463 -3.1201859 :EIG00016: -3.1201427 -0.6606575 -0.5692409 -0.0391819 0.0779932 :EIG00021: 0.0947920 0.0947920 0.1503623 0.1593277 0.1593277 :EIG00026: 0.2838176 0.2867071 0.3283756 0.3442977 0.3442977 :EIG00031: 0.3774670 0.4276035 0.5278361 0.5278361 0.5881666 :EIG00036: 0.7358511 0.7980573 0.8920667 0.8920667 0.9150604 :EIG00041: 1.2868072 1.3449353 1.3578322 1.3700464 1.3755084 :EIG00046: 1.3789292 1.3789292 1.4300780 1.4678535 1.4678535 :EIG00051: 1.5871548 1.5871548 1.6773866 1.7094499 1.8902365 :EIG00056: 1.9661615 ******************************************************** :KPT : NUMBER OF K-POINTS: 819 ------- FeSe.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00022: 22 0.082099 0.146863 2.00000000 :BAN00023: 23 0.100397 0.157682 2.00000000 :BAN00024: 24 0.121210 0.179303 2.00000000 :BAN00025: 25 0.156361 0.239898 2.00000000 :BAN00026: 26 0.201344 0.287612 2.00000000 :BAN00027: 27 0.222296 0.300120 2.00000000 :BAN00028: 28 0.224527 0.328376 2.00000000 :BAN00029: 29 0.268179 0.358234 1.92515837 :BAN00030: 30 0.268205 0.358234 1.86104561 :BAN00031: 31 0.305674 0.453893 0.11781737 :BAN00032: 32 0.305939 0.455129 0.09597864 :BAN00033: 33 0.392318 0.527836 0.00000000 :BAN00034: 34 0.392318 0.527836 0.00000000 :BAN00035: 35 0.588167 0.851686 0.00000000 :BAN00036: 36 0.695049 0.862320 0.00000000 :BAN00037: 37 0.771339 0.970654 0.00000000 Energy to separate low and high energystates: -0.08918 :NLDA : NUMBER OF ELECTRONS = 60.000 :FLDA : F E R M I - ENERGY = 0.82885 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 60.000 :FER : F E R M I - ENERGY = 0.42211 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.046886 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3852 6.4397 6.1778 0.0345 2.1285 4.3111 0.0000 1.3609 1.2249 1.2403 2.3518 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0625 -0.6213 6.0476 -3.5344 0.0564 -0.6157 0.0065 -0.7518 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3227 0.0524 0.3921 0.1027 6.1214 0.2523 0.0281 0.1455 :VZZ001: EFG INSIDE SPHERE 1 = 0.537396 UP TO R = 2.38000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.645784 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.4031 2.186210.0434 0.0107 0.7441 1.4422 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: 1.2990 -0.5904 0.0147 -0.6847 9.9819 -3.1210 0.0002 -2.7266 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.1041 0.0796 2.1715 0.0998 0.0615 0.2122 0.0105 0.2511 :VZZ002: EFG INSIDE SPHERE 2 = -4.167710 UP TO R = 2.11000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 60.000000 :SUM : SUM OF EIGENVALUES = -103.137293324 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 76.9793970703 = 26.1521528844 sum_i Sigma_oo(i)*n(i)/2= 81.7799259491 *n/2= 81.7679181232 :EORB -0.703899673402 ------- FeSe.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.460610535 Ry :2S 001: 2S -59.385590262 Ry :2PP001: 2P* -51.087662456 Ry :2P 001: 2P -50.170252591 Ry :3S 001: 3S -6.057555211 Ry 2.ATOM Se 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 1418.794 0.000 0.000 -1418.794 :1S 002: 1S -918.025054902 Ry :2S 002: 2S -117.290857896 Ry :2PP002: 2P* -105.138421312 Ry :2P 002: 2P -102.069044199 Ry :3S 002: 3S -14.904264011 Ry :3PP002: 3P* -10.748968364 Ry :3P 002: 3P -10.317421409 Ry ------- FeSe.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.824665 0.000000 14883.055135 14888.879801 :RTO002: 2 54.268741 0.000000 39112.289112 39166.557853 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 6.6146170 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0459529 :NTO002: TOTAL CHARGE IN SPHERE 2 = 31.6453870 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 120.00000 119.99730 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 6.6179219 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0447433 :OTO002: TOTAL CHARGE IN SPHERE 2 = 31.6462958 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 120.00000 120.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0008451 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0008215 :DIS : CHARGE DISTANCE ( 0.0008451 for atom 1 spin 1) 0.0008333 :BIG check (qbig,qrms,qtot) 0.282D-03 0.589D-03 0.833D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 8.77590 DISTAN 0.0001572 :CHARG: CLM CHARGE TOTAL 3.20594 DISTAN 0.0002781 :REDuction and DMIX in Broyd: 1.0983 0.2000 :INFO : Dynamic rescale 0.370D+01 :INFO : Number of Memory Steps 8 Skipping 331 :INFO : Reduction 1.0111 Expected 0.0179 Next 0.0135 All 1.0038 :INFO : Bounds 0.500D-01 0.200D+00 0.739D+01 0.500D-01 :DIRM : MEMORY 8/8 RESCALE 3.702 RED 1.011 PRED 0.018 NEXT 0.014 :INFO : DMIXM and Projections 0.500D-01 0.135D-01 :DIRP : |BROYD|= 0.491D-04 |PRATT|= 0.168D-03 ANGLE= 78.5 DEGREES :DIRB : |BROYD|= 0.134D-03 |PRATT|= 0.842D-03 ANGLE= 44.7 DEGREES MSEC1 MIXING SCHEME WITH 0.050 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 6.6179103 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0447469 :CTO002: TOTAL CHARGE IN SPHERE 2 = 31.6462979 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 120.00000 120.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14812.659104 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 370.744 0.000 0.000 370.744 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 370.744 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 370.744000000 partial forces ------- FeSe.scf0 -------- --------- :ITE856:856. ITERATION --------- :NATO : 2 INDEPENDEND AND 4 TOTAL ATOMS IN UNITCELL SUBSTANCE: FeSe LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.12881 7.12881 10.43450 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 530.28024 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 80 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.31310E+00 :EFG001: EFG = 0.39697 *10**21 V / m**2 V20 TOT/SRF= 0.34379 -0.05202 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.19849 0.00000 0.00000 -0.19849 0.00000 0.00000 0.00000 -0.19849 0.00000 0.00000 -0.19849 0.00000 0.00000 0.00000 0.39697 0.00000 0.00000 0.39697 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 Se VCOUL-ZERO = 0.13076E+00 :EFG002: EFG = -4.13036 *10**21 V / m**2 V20 TOT/SRF= -3.57700 0.01041 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 2.06518 0.00000 0.00000 2.06518 0.00000 0.00000 0.00000 2.06518 0.00000 0.00000 2.06518 0.00000 0.00000 0.00000 -4.13036 0.00000 0.00000 -4.13036 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 1789.541 0.000 0.000 1789.541 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.5509128E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.5509128E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4436780E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4436780E-03 :DEN : DENSITY INTEGRALS = -6223.968293 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.65987 0.65257 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.42766 -0.65987 -0.76778 v5,v5c,v5x 0.17331 0.65257 -0.47926 :VZERY:v0,v0c,v0x -0.69294 0.00000 -0.69294 v5,v5c,v5x -0.69294 0.00000 -0.69294 :VZERX:v0,v0c,v0x 0.07549 0.75338 -0.67789 v5,v5c,v5x 0.07549 0.75338 -0.67789 ------- FeSe.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5675 E(BOTTOM)= -3.605 E(TOP)= -3.530 LOCAL ORBITAL :E2_0001: E( 2)= 0.2350 E(BOTTOM)= -0.010 E(TOP)= 0.480 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Se :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= 0.3000 APW+lo :E2_0002: E( 2)= -3.1250 E(BOTTOM)= -3.160 E(TOP)= -3.090 LOCAL ORBITAL :E0_0002: E( 0)= -1.0100 E(BOTTOM)= -1.550 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 551LOs: 54 RKM= 7.99 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5714197 -3.5714197 -3.5629489 -3.5629489 -3.5591864 :EIG00006: -3.5573057 -3.1218090 -3.1217495 -3.1212964 -3.1212753 :EIG00011: -3.1208936 -3.1208936 -3.1208458 -3.1208458 -3.1201855 :EIG00016: -3.1201422 -0.6606572 -0.5692406 -0.0391816 0.0779946 :EIG00021: 0.0947922 0.0947922 0.1503642 0.1593280 0.1593280 :EIG00026: 0.2838170 0.2867067 0.3283779 0.3442980 0.3442980 :EIG00031: 0.3774693 0.4276041 0.5278363 0.5278363 0.5881669 :EIG00036: 0.7358521 0.7980566 0.8920672 0.8920672 0.9150595 :EIG00041: 1.2868069 1.3449346 1.3578321 1.3700467 1.3755083 :EIG00046: 1.3789297 1.3789297 1.4300781 1.4678535 1.4678535 :EIG00051: 1.5871551 1.5871551 1.6773880 1.7094498 1.8902379 :EIG00056: 1.9661620 ******************************************************** :KPT : NUMBER OF K-POINTS: 819 ------- FeSe.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00022: 22 0.082099 0.146864 2.00000000 :BAN00023: 23 0.100398 0.157684 2.00000000 :BAN00024: 24 0.121210 0.179303 2.00000000 :BAN00025: 25 0.156363 0.239899 2.00000000 :BAN00026: 26 0.201344 0.287611 2.00000000 :BAN00027: 27 0.222297 0.300120 2.00000000 :BAN00028: 28 0.224527 0.328378 2.00000000 :BAN00029: 29 0.268180 0.358234 1.92516021 :BAN00030: 30 0.268206 0.358234 1.86104487 :BAN00031: 31 0.305674 0.453893 0.11781728 :BAN00032: 32 0.305939 0.455129 0.09597765 :BAN00033: 33 0.392319 0.527836 0.00000000 :BAN00034: 34 0.392319 0.527836 0.00000000 :BAN00035: 35 0.588167 0.851686 0.00000000 :BAN00036: 36 0.695050 0.862320 0.00000000 :BAN00037: 37 0.771340 0.970655 0.00000000 Energy to separate low and high energystates: -0.08918 :NLDA : NUMBER OF ELECTRONS = 60.000 :FLDA : F E R M I - ENERGY = 0.82885 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 60.000 :FER : F E R M I - ENERGY = 0.42211 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.046883 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3852 6.4397 6.1778 0.0345 2.1285 4.3111 0.0000 1.3609 1.2249 1.2402 2.3518 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0625 -0.6213 6.0476 -3.5344 0.0564 -0.6157 0.0065 -0.7518 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3227 0.0524 0.3921 0.1027 6.1214 0.2523 0.0281 0.1455 :VZZ001: EFG INSIDE SPHERE 1 = 0.536493 UP TO R = 2.38000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.645785 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.4031 2.186210.0434 0.0107 0.7441 1.4422 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: 1.2990 -0.5904 0.0147 -0.6847 9.9819 -3.1210 0.0002 -2.7266 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.1041 0.0796 2.1715 0.0998 0.0615 0.2122 0.0105 0.2511 :VZZ002: EFG INSIDE SPHERE 2 = -4.167721 UP TO R = 2.11000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 60.000000 :SUM : SUM OF EIGENVALUES = -103.137257324 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 76.9793970703 = 26.1521528844 sum_i Sigma_oo(i)*n(i)/2= 81.7799259491 *n/2= 81.7679181232 :EORB -0.703899673402 ------- FeSe.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.460608249 Ry :2S 001: 2S -59.385588493 Ry :2PP001: 2P* -51.087660594 Ry :2P 001: 2P -50.170250736 Ry :3S 001: 3S -6.057554231 Ry 2.ATOM Se 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 1418.796 0.000 0.000 -1418.796 :1S 002: 1S -918.025056205 Ry :2S 002: 2S -117.290858639 Ry :2PP002: 2P* -105.138422163 Ry :2P 002: 2P -102.069045035 Ry :3S 002: 3S -14.904263550 Ry :3PP002: 3P* -10.748967912 Ry :3P 002: 3P -10.317420938 Ry ------- FeSe.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.824663 0.000000 14883.055118 14888.879781 :RTO002: 2 54.268726 0.000000 39112.289123 39166.557849 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 6.6146220 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0459496 :NTO002: TOTAL CHARGE IN SPHERE 2 = 31.6453877 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 120.00000 119.99730 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 6.6179103 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0447469 :OTO002: TOTAL CHARGE IN SPHERE 2 = 31.6462979 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 120.00000 120.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0008404 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0008225 :DIS : CHARGE DISTANCE ( 0.0008404 for atom 1 spin 1) 0.0008315 :BIG check (qbig,qrms,qtot) 0.280D-03 0.588D-03 0.831D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 8.77593 DISTAN 0.0001566 :CHARG: CLM CHARGE TOTAL 3.20594 DISTAN 0.0002762 :REDuction and DMIX in Broyd: 1.0983 0.2000 :INFO : Dynamic rescale 0.372D+01 :INFO : Number of Memory Steps 8 Skipping 332 :INFO : Reduction 0.9947 Expected 0.0135 Next 0.0119 All 0.9934 :INFO : Bounds 0.504D-01 0.200D+00 0.839D+01 0.504D-01 :DIRM : MEMORY 8/8 RESCALE 3.724 RED 0.995 PRED 0.014 NEXT 0.012 :INFO : DMIXM and Projections 0.504D-01 0.119D-01 :DIRP : |BROYD|= 0.321D-04 |PRATT|= 0.169D-03 ANGLE= 80.2 DEGREES :DIRB : |BROYD|= 0.703D-04 |PRATT|= 0.842D-03 ANGLE= 51.9 DEGREES MSEC1 MIXING SCHEME WITH 0.050 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 6.6179022 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0447507 :CTO002: TOTAL CHARGE IN SPHERE 2 = 31.6462982 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 120.00000 120.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14812.659104 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 370.745 0.000 0.000 370.745 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 0.000 370.745 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 370.745000000 partial forces ------- FeSe.scf0 -------- --------- :ITE857:857. ITERATION --------- :NATO : 2 INDEPENDEND AND 4 TOTAL ATOMS IN UNITCELL SUBSTANCE: FeSe LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.12881 7.12881 10.43450 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 530.28024 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 80 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.31310E+00 :EFG001: EFG = 0.39722 *10**21 V / m**2 V20 TOT/SRF= 0.34400 -0.05202 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.19861 0.00000 0.00000 -0.19861 0.00000 0.00000 0.00000 -0.19861 0.00000 0.00000 -0.19861 0.00000 0.00000 0.00000 0.39722 0.00000 0.00000 0.39722 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 Se VCOUL-ZERO = 0.13075E+00 :EFG002: EFG = -4.13020 *10**21 V / m**2 V20 TOT/SRF= -3.57686 0.01041 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 2.06510 0.00000 0.00000 2.06510 0.00000 0.00000 0.00000 2.06510 0.00000 0.00000 2.06510 0.00000 0.00000 0.00000 -4.13020 0.00000 0.00000 -4.13020 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 1789.514 0.000 0.000 1789.514 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.5509097E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.5509097E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4436796E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4436796E-03 :DEN : DENSITY INTEGRALS = -6223.968232 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.65987 0.65256 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.42766 -0.65987 -0.76778 v5,v5c,v5x 0.17331 0.65256 -0.47926 :VZERY:v0,v0c,v0x -0.69294 0.00000 -0.69294 v5,v5c,v5x -0.69294 0.00000 -0.69294 :VZERX:v0,v0c,v0x 0.07549 0.75338 -0.67789 v5,v5c,v5x 0.07549 0.75338 -0.67789 ------- FeSe.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5675 E(BOTTOM)= -3.605 E(TOP)= -3.530 LOCAL ORBITAL :E2_0001: E( 2)= 0.2350 E(BOTTOM)= -0.010 E(TOP)= 0.480 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Se :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= 0.3000 APW+lo :E2_0002: E( 2)= -3.1250 E(BOTTOM)= -3.160 E(TOP)= -3.090 LOCAL ORBITAL :E0_0002: E( 0)= -1.0100 E(BOTTOM)= -1.550 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 551LOs: 54 RKM= 7.99 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5714181 -3.5714181 -3.5629472 -3.5629472 -3.5591858 :EIG00006: -3.5573052 -3.1218105 -3.1217509 -3.1212978 -3.1212768 :EIG00011: -3.1208950 -3.1208950 -3.1208472 -3.1208472 -3.1201869 :EIG00016: -3.1201436 -0.6606572 -0.5692407 -0.0391814 0.0779956 :EIG00021: 0.0947929 0.0947929 0.1503659 0.1593282 0.1593282 :EIG00026: 0.2838177 0.2867071 0.3283798 0.3442989 0.3442989 :EIG00031: 0.3774711 0.4276040 0.5278366 0.5278366 0.5881670 :EIG00036: 0.7358529 0.7980564 0.8920675 0.8920675 0.9150591 :EIG00041: 1.2868064 1.3449339 1.3578317 1.3700466 1.3755081 :EIG00046: 1.3789303 1.3789303 1.4300782 1.4678532 1.4678532 :EIG00051: 1.5871549 1.5871549 1.6773890 1.7094498 1.8902388 :EIG00056: 1.9661623 ******************************************************** :KPT : NUMBER OF K-POINTS: 819 ------- FeSe.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00022: 22 0.082099 0.146864 2.00000000 :BAN00023: 23 0.100399 0.157686 2.00000000 :BAN00024: 24 0.121211 0.179304 2.00000000 :BAN00025: 25 0.156364 0.239901 2.00000000 :BAN00026: 26 0.201345 0.287612 2.00000000 :BAN00027: 27 0.222299 0.300120 2.00000000 :BAN00028: 28 0.224528 0.328380 2.00000000 :BAN00029: 29 0.268182 0.358235 1.92516116 :BAN00030: 30 0.268207 0.358235 1.86104327 :BAN00031: 31 0.305676 0.453894 0.11781779 :BAN00032: 32 0.305940 0.455130 0.09597777 :BAN00033: 33 0.392320 0.527837 0.00000000 :BAN00034: 34 0.392320 0.527837 0.00000000 :BAN00035: 35 0.588167 0.851686 0.00000000 :BAN00036: 36 0.695050 0.862321 0.00000000 :BAN00037: 37 0.771340 0.970655 0.00000000 Energy to separate low and high energystates: -0.08918 :NLDA : NUMBER OF ELECTRONS = 60.000 :FLDA : F E R M I - ENERGY = 0.82885 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 60.000 :FER : F E R M I - ENERGY = 0.42211 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.046875 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3852 6.4397 6.1778 0.0345 2.1285 4.3111 0.0000 1.3609 1.2249 1.2402 2.3518 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0625 -0.6213 6.0476 -3.5344 0.0564 -0.6157 0.0065 -0.7518 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3227 0.0524 0.3921 0.1027 6.1213 0.2523 0.0281 0.1455 :VZZ001: EFG INSIDE SPHERE 1 = 0.536187 UP TO R = 2.38000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.645790 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.4031 2.186210.0434 0.0107 0.7441 1.4422 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: 1.2990 -0.5904 0.0147 -0.6847 9.9819 -3.1210 0.0002 -2.7266 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.1041 0.0796 2.1715 0.0998 0.0615 0.2122 0.0105 0.2511 :VZZ002: EFG INSIDE SPHERE 2 = -4.167790 UP TO R = 2.11000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 60.000000 :SUM : SUM OF EIGENVALUES = -103.137252472 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 76.9793970703 = 26.1521528844 sum_i Sigma_oo(i)*n(i)/2= 81.7799259491 *n/2= 81.7679181232 :EORB -0.703899673402 ------- FeSe.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.460607212 Ry :2S 001: 2S -59.385587414 Ry :2PP001: 2P* -51.087659511 Ry :2P 001: 2P -50.170249653 Ry :3S 001: 3S -6.057552937 Ry 2.ATOM Se 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 1418.783 0.000 0.000 -1418.783 :1S 002: 1S -918.025060061 Ry :2S 002: 2S -117.290861825 Ry :2PP002: 2P* -105.138425483 Ry :2P 002: 2P -102.069048336 Ry :3S 002: 3S -14.904265003 Ry :3PP002: 3P* -10.748969363 Ry :3P 002: 3P -10.317422357 Ry ------- FeSe.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.824655 0.000000 14883.055123 14888.879778 :RTO002: 2 54.268727 0.000000 39112.289159 39166.557886 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 6.6146287 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0459418 :NTO002: TOTAL CHARGE IN SPHERE 2 = 31.6453922 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 120.00000 119.99730 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 6.6179022 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0447507 :OTO002: TOTAL CHARGE IN SPHERE 2 = 31.6462982 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 120.00000 120.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0008324 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0008191 :DIS : CHARGE DISTANCE ( 0.0008324 for atom 1 spin 1) 0.0008257 :BIG check (qbig,qrms,qtot) 0.277D-03 0.584D-03 0.826D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 8.77595 DISTAN 0.0001560 :CHARG: CLM CHARGE TOTAL 3.20594 DISTAN 0.0002749 :REDuction and DMIX in Broyd: 1.0983 0.2000 :INFO : Dynamic rescale 0.375D+01 :INFO : Number of Memory Steps 8 Skipping 333 :INFO : Reduction 0.9956 Expected 0.0119 Next 0.0112 All 0.9952 :INFO : Bounds 0.506D-01 0.200D+00 0.891D+01 0.506D-01 :DIRM : MEMORY 8/8 RESCALE 3.745 RED 0.996 PRED 0.012 NEXT 0.011 :INFO : DMIXM and Projections 0.506D-01 0.112D-01 :DIRP : |BROYD|= 0.406D-04 |PRATT|= 0.170D-03 ANGLE= 80.6 DEGREES :DIRB : |BROYD|= 0.832D-04 |PRATT|= 0.842D-03 ANGLE= 62.8 DEGREES MSEC1 MIXING SCHEME WITH 0.051 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 6.6178945 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0447549 :CTO002: TOTAL CHARGE IN SPHERE 2 = 31.6462978 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 120.00000 120.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14812.659102 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 370.731 0.000 0.000 370.731 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 370.731 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 370.731000000 partial forces ------- FeSe.scf0 -------- --------- :ITE858:858. ITERATION --------- :NATO : 2 INDEPENDEND AND 4 TOTAL ATOMS IN UNITCELL SUBSTANCE: FeSe LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.12881 7.12881 10.43450 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 530.28024 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 80 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.31310E+00 :EFG001: EFG = 0.39714 *10**21 V / m**2 V20 TOT/SRF= 0.34393 -0.05202 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.19857 0.00000 0.00000 -0.19857 0.00000 0.00000 0.00000 -0.19857 0.00000 0.00000 -0.19857 0.00000 0.00000 0.00000 0.39714 0.00000 0.00000 0.39714 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 Se VCOUL-ZERO = 0.13075E+00 :EFG002: EFG = -4.12974 *10**21 V / m**2 V20 TOT/SRF= -3.57646 0.01041 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 2.06487 0.00000 0.00000 2.06487 0.00000 0.00000 0.00000 2.06487 0.00000 0.00000 2.06487 0.00000 0.00000 0.00000 -4.12974 0.00000 0.00000 -4.12974 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 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 0.5509140E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.5509140E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4436793E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4436793E-03 :DEN : DENSITY INTEGRALS = -6223.968068 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.65987 0.65256 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.42765 -0.65987 -0.76779 v5,v5c,v5x 0.17330 0.65256 -0.47926 :VZERY:v0,v0c,v0x -0.69294 0.00000 -0.69294 v5,v5c,v5x -0.69294 0.00000 -0.69294 :VZERX:v0,v0c,v0x 0.07549 0.75338 -0.67789 v5,v5c,v5x 0.07549 0.75338 -0.67789 ------- FeSe.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5675 E(BOTTOM)= -3.605 E(TOP)= -3.530 LOCAL ORBITAL :E2_0001: E( 2)= 0.2350 E(BOTTOM)= -0.010 E(TOP)= 0.480 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Se :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= 0.3000 APW+lo :E2_0002: E( 2)= -3.1250 E(BOTTOM)= -3.160 E(TOP)= -3.090 LOCAL ORBITAL :E0_0002: E( 0)= -1.0100 E(BOTTOM)= -1.550 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 551LOs: 54 RKM= 7.99 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5714183 -3.5714183 -3.5629475 -3.5629475 -3.5591855 :EIG00006: -3.5573049 -3.1218120 -3.1217524 -3.1212994 -3.1212783 :EIG00011: -3.1208966 -3.1208966 -3.1208488 -3.1208488 -3.1201885 :EIG00016: -3.1201452 -0.6606574 -0.5692410 -0.0391816 0.0779957 :EIG00021: 0.0947932 0.0947932 0.1503661 0.1593283 0.1593283 :EIG00026: 0.2838180 0.2867072 0.3283797 0.3442990 0.3442990 :EIG00031: 0.3774710 0.4276035 0.5278363 0.5278363 0.5881671 :EIG00036: 0.7358531 0.7980560 0.8920675 0.8920675 0.9150589 :EIG00041: 1.2868055 1.3449328 1.3578312 1.3700464 1.3755077 :EIG00046: 1.3789308 1.3789308 1.4300784 1.4678527 1.4678527 :EIG00051: 1.5871545 1.5871545 1.6773902 1.7094497 1.8902399 :EIG00056: 1.9661620 ******************************************************** :KPT : NUMBER OF K-POINTS: 819 ------- FeSe.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00022: 22 0.082100 0.146864 2.00000000 :BAN00023: 23 0.100399 0.157686 2.00000000 :BAN00024: 24 0.121211 0.179304 2.00000000 :BAN00025: 25 0.156365 0.239901 2.00000000 :BAN00026: 26 0.201346 0.287612 2.00000000 :BAN00027: 27 0.222299 0.300120 2.00000000 :BAN00028: 28 0.224529 0.328380 2.00000000 :BAN00029: 29 0.268182 0.358235 1.92516080 :BAN00030: 30 0.268207 0.358235 1.86104239 :BAN00031: 31 0.305676 0.453893 0.11781846 :BAN00032: 32 0.305941 0.455130 0.09597835 :BAN00033: 33 0.392320 0.527836 0.00000000 :BAN00034: 34 0.392320 0.527836 0.00000000 :BAN00035: 35 0.588167 0.851686 0.00000000 :BAN00036: 36 0.695050 0.862320 0.00000000 :BAN00037: 37 0.771339 0.970655 0.00000000 Energy to separate low and high energystates: -0.08918 :NLDA : NUMBER OF ELECTRONS = 60.000 :FLDA : F E R M I - ENERGY = 0.82885 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 60.000 :FER : F E R M I - ENERGY = 0.42211 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.046871 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3852 6.4397 6.1778 0.0345 2.1285 4.3111 0.0000 1.3609 1.2249 1.2402 2.3518 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0625 -0.6213 6.0476 -3.5344 0.0564 -0.6157 0.0065 -0.7518 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3227 0.0524 0.3921 0.1027 6.1213 0.2523 0.0281 0.1455 :VZZ001: EFG INSIDE SPHERE 1 = 0.536341 UP TO R = 2.38000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.645793 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.4031 2.186210.0434 0.0107 0.7441 1.4422 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: 1.2990 -0.5904 0.0147 -0.6848 9.9819 -3.1210 0.0002 -2.7266 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.1041 0.0796 2.1715 0.0998 0.0615 0.2122 0.0105 0.2511 :VZZ002: EFG INSIDE SPHERE 2 = -4.167850 UP TO R = 2.11000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 59.999999 :SUM : SUM OF EIGENVALUES = -103.137284087 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 76.9793970703 = 26.1521528844 sum_i Sigma_oo(i)*n(i)/2= 81.7799259491 *n/2= 81.7679181232 :EORB -0.703899673402 ------- FeSe.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.460609842 Ry :2S 001: 2S -59.385589455 Ry :2PP001: 2P* -51.087661636 Ry :2P 001: 2P -50.170251770 Ry :3S 001: 3S -6.057553157 Ry 2.ATOM Se 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 1418.772 0.000 0.000 -1418.772 :1S 002: 1S -918.025063501 Ry :2S 002: 2S -117.290864718 Ry :2PP002: 2P* -105.138428479 Ry :2P 002: 2P -102.069051317 Ry :3S 002: 3S -14.904266609 Ry :3PP002: 3P* -10.748970967 Ry :3P 002: 3P -10.317423936 Ry ------- FeSe.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.824643 0.000000 14883.055168 14888.879811 :RTO002: 2 54.268734 0.000000 39112.289181 39166.557915 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 6.6146296 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0459376 :NTO002: TOTAL CHARGE IN SPHERE 2 = 31.6453953 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 120.00000 119.99730 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 6.6178945 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0447549 :OTO002: TOTAL CHARGE IN SPHERE 2 = 31.6462978 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 120.00000 120.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0008256 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0008165 :DIS : CHARGE DISTANCE ( 0.0008256 for atom 1 spin 1) 0.0008210 :BIG check (qbig,qrms,qtot) 0.275D-03 0.581D-03 0.821D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 8.77598 DISTAN 0.0001553 :CHARG: CLM CHARGE TOTAL 3.20594 DISTAN 0.0002740 :REDuction and DMIX in Broyd: 1.0984 0.2000 :INFO : Dynamic rescale 0.377D+01 :INFO : Number of Memory Steps 8 Skipping 334 :INFO : Reduction 0.9963 Expected 0.0112 Next 0.0109 All 0.9968 :INFO : Bounds 0.508D-01 0.200D+00 0.913D+01 0.508D-01 :DIRM : MEMORY 8/8 RESCALE 3.767 RED 0.996 PRED 0.011 NEXT 0.011 :INFO : DMIXM and Projections 0.508D-01 0.109D-01 :DIRP : |BROYD|= 0.275D-05 |PRATT|= 0.171D-03 ANGLE= 85.5 DEGREES :DIRB : |BROYD|= 0.556D-05 |PRATT|= 0.842D-03 ANGLE= 75.0 DEGREES MSEC1 MIXING SCHEME WITH 0.051 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 6.6178952 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0447546 :CTO002: TOTAL CHARGE IN SPHERE 2 = 31.6462978 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 120.00000 120.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14812.659101 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 370.713 0.000 0.000 370.713 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 370.713 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 370.713000000 partial forces ------- FeSe.scf0 -------- --------- :ITE859:859. ITERATION --------- :NATO : 2 INDEPENDEND AND 4 TOTAL ATOMS IN UNITCELL SUBSTANCE: FeSe LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.12881 7.12881 10.43450 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 530.28024 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 80 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.31310E+00 :EFG001: EFG = 0.39717 *10**21 V / m**2 V20 TOT/SRF= 0.34396 -0.05202 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.19858 0.00000 0.00000 -0.19858 0.00000 0.00000 0.00000 -0.19858 0.00000 0.00000 -0.19858 0.00000 0.00000 0.00000 0.39717 0.00000 0.00000 0.39717 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 Se VCOUL-ZERO = 0.13075E+00 :EFG002: EFG = -4.12979 *10**21 V / m**2 V20 TOT/SRF= -3.57650 0.01041 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 2.06489 0.00000 0.00000 2.06489 0.00000 0.00000 0.00000 2.06489 0.00000 0.00000 2.06489 0.00000 0.00000 0.00000 -4.12979 0.00000 0.00000 -4.12979 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 1789.487 0.000 0.000 1789.487 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.5509137E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.5509137E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4436794E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4436794E-03 :DEN : DENSITY INTEGRALS = -6223.968078 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.65987 0.65256 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.42765 -0.65987 -0.76779 v5,v5c,v5x 0.17330 0.65256 -0.47926 :VZERY:v0,v0c,v0x -0.69294 0.00000 -0.69294 v5,v5c,v5x -0.69294 0.00000 -0.69294 :VZERX:v0,v0c,v0x 0.07549 0.75338 -0.67789 v5,v5c,v5x 0.07549 0.75338 -0.67789 ------- FeSe.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5675 E(BOTTOM)= -3.605 E(TOP)= -3.530 LOCAL ORBITAL :E2_0001: E( 2)= 0.2350 E(BOTTOM)= -0.010 E(TOP)= 0.480 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Se :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= 0.3000 APW+lo :E2_0002: E( 2)= -3.1250 E(BOTTOM)= -3.160 E(TOP)= -3.090 LOCAL ORBITAL :E0_0002: E( 0)= -1.0100 E(BOTTOM)= -1.550 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 551LOs: 54 RKM= 7.99 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5714183 -3.5714183 -3.5629475 -3.5629475 -3.5591857 :EIG00006: -3.5573051 -3.1218119 -3.1217523 -3.1212993 -3.1212782 :EIG00011: -3.1208965 -3.1208965 -3.1208487 -3.1208487 -3.1201883 :EIG00016: -3.1201450 -0.6606574 -0.5692410 -0.0391816 0.0779957 :EIG00021: 0.0947931 0.0947931 0.1503661 0.1593283 0.1593283 :EIG00026: 0.2838179 0.2867071 0.3283797 0.3442990 0.3442990 :EIG00031: 0.3774710 0.4276036 0.5278363 0.5278363 0.5881671 :EIG00036: 0.7358531 0.7980560 0.8920675 0.8920675 0.9150588 :EIG00041: 1.2868055 1.3449328 1.3578312 1.3700464 1.3755078 :EIG00046: 1.3789308 1.3789308 1.4300784 1.4678527 1.4678527 :EIG00051: 1.5871545 1.5871545 1.6773901 1.7094497 1.8902398 :EIG00056: 1.9661620 ******************************************************** :KPT : NUMBER OF K-POINTS: 819 ------- FeSe.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00022: 22 0.082100 0.146864 2.00000000 :BAN00023: 23 0.100399 0.157686 2.00000000 :BAN00024: 24 0.121211 0.179304 2.00000000 :BAN00025: 25 0.156365 0.239901 2.00000000 :BAN00026: 26 0.201346 0.287612 2.00000000 :BAN00027: 27 0.222299 0.300120 2.00000000 :BAN00028: 28 0.224529 0.328380 2.00000000 :BAN00029: 29 0.268182 0.358235 1.92516088 :BAN00030: 30 0.268207 0.358235 1.86104248 :BAN00031: 31 0.305676 0.453893 0.11781840 :BAN00032: 32 0.305941 0.455130 0.09597825 :BAN00033: 33 0.392320 0.527836 0.00000000 :BAN00034: 34 0.392320 0.527836 0.00000000 :BAN00035: 35 0.588167 0.851686 0.00000000 :BAN00036: 36 0.695050 0.862320 0.00000000 :BAN00037: 37 0.771339 0.970655 0.00000000 Energy to separate low and high energystates: -0.08918 :NLDA : NUMBER OF ELECTRONS = 60.000 :FLDA : F E R M I - ENERGY = 0.82885 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 60.000 :FER : F E R M I - ENERGY = 0.42211 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.046872 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3852 6.4397 6.1778 0.0345 2.1285 4.3111 0.0000 1.3609 1.2249 1.2402 2.3518 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0625 -0.6213 6.0476 -3.5344 0.0564 -0.6157 0.0065 -0.7518 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3227 0.0524 0.3921 0.1027 6.1213 0.2523 0.0281 0.1455 :VZZ001: EFG INSIDE SPHERE 1 = 0.536293 UP TO R = 2.38000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.645793 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.4031 2.186210.0434 0.0107 0.7441 1.4422 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: 1.2990 -0.5904 0.0147 -0.6848 9.9819 -3.1210 0.0002 -2.7266 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.1041 0.0796 2.1715 0.0998 0.0615 0.2122 0.0105 0.2511 :VZZ002: EFG INSIDE SPHERE 2 = -4.167816 UP TO R = 2.11000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 60.000000 :SUM : SUM OF EIGENVALUES = -103.137282378 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 76.9793970703 = 26.1521528844 sum_i Sigma_oo(i)*n(i)/2= 81.7799259491 *n/2= 81.7679181232 :EORB -0.703899673402 ------- FeSe.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.460609778 Ry :2S 001: 2S -59.385589424 Ry :2PP001: 2P* -51.087661602 Ry :2P 001: 2P -50.170251736 Ry :3S 001: 3S -6.057553199 Ry 2.ATOM Se 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 1418.773 0.000 0.000 -1418.773 :1S 002: 1S -918.025063152 Ry :2S 002: 2S -117.290864429 Ry :2PP002: 2P* -105.138428179 Ry :2P 002: 2P -102.069051019 Ry :3S 002: 3S -14.904266479 Ry :3PP002: 3P* -10.748970838 Ry :3P 002: 3P -10.317423809 Ry ------- FeSe.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.824643 0.000000 14883.055167 14888.879810 :RTO002: 2 54.268733 0.000000 39112.289178 39166.557911 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 6.6146295 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0459385 :NTO002: TOTAL CHARGE IN SPHERE 2 = 31.6453951 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 120.00000 119.99730 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 6.6178952 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0447546 :OTO002: TOTAL CHARGE IN SPHERE 2 = 31.6462978 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 120.00000 120.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0008264 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0008166 :DIS : CHARGE DISTANCE ( 0.0008264 for atom 1 spin 1) 0.0008215 :BIG check (qbig,qrms,qtot) 0.275D-03 0.581D-03 0.822D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 8.77598 DISTAN 0.0001554 :CHARG: CLM CHARGE TOTAL 3.20594 DISTAN 0.0002740 :REDuction and DMIX in Broyd: 1.0984 0.2000 :INFO : Dynamic rescale 0.379D+01 :INFO : Number of Memory Steps 8 Skipping 335 :INFO : Reduction 1.0002 Expected 0.0109 Next 0.0112 All 1.0001 :INFO : Bounds 0.508D-01 0.200D+00 0.893D+01 0.508D-01 :DIRM : MEMORY 8/8 RESCALE 3.789 RED 1.000 PRED 0.011 NEXT 0.011 :INFO : DMIXM and Projections 0.508D-01 0.112D-01 :DIRP : |BROYD|= 0.113D-05 |PRATT|= 0.172D-03 ANGLE= 99.3 DEGREES :DIRB : |BROYD|= 0.455D-05 |PRATT|= 0.842D-03 ANGLE= 90.2 DEGREES MSEC1 MIXING SCHEME WITH 0.051 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 6.6178954 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0447544 :CTO002: TOTAL CHARGE IN SPHERE 2 = 31.6462979 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 120.00000 120.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14812.659101 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 370.714 0.000 0.000 370.714 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 370.714 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 370.714000000 partial forces ------- FeSe.scf0 -------- --------- :ITE860:860. ITERATION --------- :NATO : 2 INDEPENDEND AND 4 TOTAL ATOMS IN UNITCELL SUBSTANCE: FeSe LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.12881 7.12881 10.43450 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 530.28024 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 80 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.31310E+00 :EFG001: EFG = 0.39717 *10**21 V / m**2 V20 TOT/SRF= 0.34396 -0.05202 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.19858 0.00000 0.00000 -0.19858 0.00000 0.00000 0.00000 -0.19858 0.00000 0.00000 -0.19858 0.00000 0.00000 0.00000 0.39717 0.00000 0.00000 0.39717 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 Se VCOUL-ZERO = 0.13075E+00 :EFG002: EFG = -4.12979 *10**21 V / m**2 V20 TOT/SRF= -3.57651 0.01041 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 2.06490 0.00000 0.00000 2.06490 0.00000 0.00000 0.00000 2.06490 0.00000 0.00000 2.06490 0.00000 0.00000 0.00000 -4.12979 0.00000 0.00000 -4.12979 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 1789.488 0.000 0.000 1789.488 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.5509127E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.5509127E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4436796E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4436796E-03 :DEN : DENSITY INTEGRALS = -6223.968051 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.65987 0.65256 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.42765 -0.65987 -0.76779 v5,v5c,v5x 0.17330 0.65256 -0.47926 :VZERY:v0,v0c,v0x -0.69294 0.00000 -0.69294 v5,v5c,v5x -0.69294 0.00000 -0.69294 :VZERX:v0,v0c,v0x 0.07549 0.75338 -0.67789 v5,v5c,v5x 0.07549 0.75338 -0.67789 ------- FeSe.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5675 E(BOTTOM)= -3.605 E(TOP)= -3.530 LOCAL ORBITAL :E2_0001: E( 2)= 0.2350 E(BOTTOM)= -0.010 E(TOP)= 0.480 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Se :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= 0.3000 APW+lo :E2_0002: E( 2)= -3.1250 E(BOTTOM)= -3.160 E(TOP)= -3.090 LOCAL ORBITAL :E0_0002: E( 0)= -1.0100 E(BOTTOM)= -1.550 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 551LOs: 54 RKM= 7.99 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5714188 -3.5714188 -3.5629480 -3.5629480 -3.5591862 :EIG00006: -3.5573056 -3.1218118 -3.1217523 -3.1212992 -3.1212782 :EIG00011: -3.1208964 -3.1208964 -3.1208486 -3.1208486 -3.1201883 :EIG00016: -3.1201450 -0.6606574 -0.5692410 -0.0391816 0.0779955 :EIG00021: 0.0947929 0.0947929 0.1503658 0.1593282 0.1593282 :EIG00026: 0.2838175 0.2867068 0.3283793 0.3442987 0.3442987 :EIG00031: 0.3774706 0.4276035 0.5278361 0.5278361 0.5881671 :EIG00036: 0.7358530 0.7980559 0.8920675 0.8920675 0.9150588 :EIG00041: 1.2868055 1.3449328 1.3578312 1.3700464 1.3755078 :EIG00046: 1.3789307 1.3789307 1.4300784 1.4678528 1.4678528 :EIG00051: 1.5871545 1.5871545 1.6773901 1.7094497 1.8902399 :EIG00056: 1.9661619 ******************************************************** :KPT : NUMBER OF K-POINTS: 819 ------- FeSe.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00022: 22 0.082099 0.146864 2.00000000 :BAN00023: 23 0.100399 0.157686 2.00000000 :BAN00024: 24 0.121211 0.179304 2.00000000 :BAN00025: 25 0.156364 0.239901 2.00000000 :BAN00026: 26 0.201345 0.287611 2.00000000 :BAN00027: 27 0.222299 0.300120 2.00000000 :BAN00028: 28 0.224528 0.328379 2.00000000 :BAN00029: 29 0.268181 0.358235 1.92516074 :BAN00030: 30 0.268207 0.358235 1.86104285 :BAN00031: 31 0.305675 0.453893 0.11781830 :BAN00032: 32 0.305940 0.455129 0.09597811 :BAN00033: 33 0.392319 0.527836 0.00000000 :BAN00034: 34 0.392319 0.527836 0.00000000 :BAN00035: 35 0.588167 0.851686 0.00000000 :BAN00036: 36 0.695050 0.862320 0.00000000 :BAN00037: 37 0.771339 0.970655 0.00000000 Energy to separate low and high energystates: -0.08918 :NLDA : NUMBER OF ELECTRONS = 60.000 :FLDA : F E R M I - ENERGY = 0.82885 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 60.000 :FER : F E R M I - ENERGY = 0.42211 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.046874 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3852 6.4397 6.1778 0.0345 2.1285 4.3111 0.0000 1.3609 1.2249 1.2402 2.3518 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0625 -0.6213 6.0476 -3.5344 0.0564 -0.6157 0.0065 -0.7518 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3227 0.0524 0.3921 0.1027 6.1213 0.2523 0.0281 0.1455 :VZZ001: EFG INSIDE SPHERE 1 = 0.536285 UP TO R = 2.38000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.645792 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.4031 2.186210.0434 0.0107 0.7441 1.4422 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: 1.2990 -0.5904 0.0147 -0.6848 9.9819 -3.1210 0.0002 -2.7266 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.1041 0.0796 2.1715 0.0998 0.0615 0.2122 0.0105 0.2511 :VZZ002: EFG INSIDE SPHERE 2 = -4.167833 UP TO R = 2.11000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 60.000000 :SUM : SUM OF EIGENVALUES = -103.137292114 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 76.9793970703 = 26.1521528844 sum_i Sigma_oo(i)*n(i)/2= 81.7799259491 *n/2= 81.7679181232 :EORB -0.703899673402 ------- FeSe.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.460610573 Ry :2S 001: 2S -59.385590179 Ry :2PP001: 2P* -51.087662366 Ry :2P 001: 2P -50.170252499 Ry :3S 001: 3S -6.057553692 Ry 2.ATOM Se 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 1418.773 0.000 0.000 -1418.773 :1S 002: 1S -918.025063227 Ry :2S 002: 2S -117.290864483 Ry :2PP002: 2P* -105.138428238 Ry :2P 002: 2P -102.069051077 Ry :3S 002: 3S -14.904266438 Ry :3PP002: 3P* -10.748970797 Ry :3P 002: 3P -10.317423766 Ry ------- FeSe.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.824644 0.000000 14883.055168 14888.879811 :RTO002: 2 54.268732 0.000000 39112.289181 39166.557912 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 6.6146271 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0459408 :NTO002: TOTAL CHARGE IN SPHERE 2 = 31.6453940 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 120.00000 119.99730 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 6.6178954 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0447544 :OTO002: TOTAL CHARGE IN SPHERE 2 = 31.6462979 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 120.00000 120.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0008279 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0008178 :DIS : CHARGE DISTANCE ( 0.0008279 for atom 1 spin 1) 0.0008229 :BIG check (qbig,qrms,qtot) 0.276D-03 0.582D-03 0.823D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 8.77598 DISTAN 0.0001555 :CHARG: CLM CHARGE TOTAL 3.20594 DISTAN 0.0002742 :REDuction and DMIX in Broyd: 1.0984 0.2000 :INFO : Dynamic rescale 0.381D+01 :INFO : Number of Memory Steps 8 Skipping 336 :INFO : Reduction 1.0006 Expected 0.0112 Next 0.0086 All 1.0006 :INFO : Bounds 0.507D-01 0.200D+00 0.116D+02 0.507D-01 :DIRM : MEMORY 8/8 RESCALE 3.811 RED 1.001 PRED 0.011 NEXT 0.009 :INFO : DMIXM and Projections 0.507D-01 0.862D-02 :DIRP : |BROYD|= 0.559D-04 |PRATT|= 0.173D-03 ANGLE= 49.3 DEGREES :DIRB : |BROYD|= 0.211D-03 |PRATT|= 0.843D-03 ANGLE= 30.5 DEGREES MSEC1 MIXING SCHEME WITH 0.051 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 6.6178950 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0447601 :CTO002: TOTAL CHARGE IN SPHERE 2 = 31.6462924 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 120.00000 120.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14812.659101 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 370.715 0.000 0.000 370.715 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 0.000 370.715 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 370.715000000 partial forces ------- FeSe.scf0 -------- --------- :ITE861:861. ITERATION --------- :NATO : 2 INDEPENDEND AND 4 TOTAL ATOMS IN UNITCELL SUBSTANCE: FeSe LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.12881 7.12881 10.43450 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 530.28024 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 80 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.31311E+00 :EFG001: EFG = 0.39781 *10**21 V / m**2 V20 TOT/SRF= 0.34451 -0.05201 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.19890 0.00000 0.00000 -0.19890 0.00000 0.00000 0.00000 -0.19890 0.00000 0.00000 -0.19890 0.00000 0.00000 0.00000 0.39781 0.00000 0.00000 0.39781 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 Se VCOUL-ZERO = 0.13075E+00 :EFG002: EFG = -4.12977 *10**21 V / m**2 V20 TOT/SRF= -3.57649 0.01041 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 2.06489 0.00000 0.00000 2.06489 0.00000 0.00000 0.00000 2.06489 0.00000 0.00000 2.06489 0.00000 0.00000 0.00000 -4.12977 0.00000 0.00000 -4.12977 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 1789.454 0.000 0.000 1789.454 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.5509363E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.5509363E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4436780E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4436780E-03 :DEN : DENSITY INTEGRALS = -6223.968102 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.65986 0.65256 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.42765 -0.65986 -0.76779 v5,v5c,v5x 0.17330 0.65256 -0.47926 :VZERY:v0,v0c,v0x -0.69294 0.00000 -0.69294 v5,v5c,v5x -0.69294 0.00000 -0.69294 :VZERX:v0,v0c,v0x 0.07549 0.75338 -0.67789 v5,v5c,v5x 0.07549 0.75338 -0.67789 ------- FeSe.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5675 E(BOTTOM)= -3.605 E(TOP)= -3.530 LOCAL ORBITAL :E2_0001: E( 2)= 0.2350 E(BOTTOM)= -0.010 E(TOP)= 0.480 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Se :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= 0.3000 APW+lo :E2_0002: E( 2)= -3.1250 E(BOTTOM)= -3.160 E(TOP)= -3.090 LOCAL ORBITAL :E0_0002: E( 0)= -1.0100 E(BOTTOM)= -1.550 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 551LOs: 54 RKM= 7.99 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5714149 -3.5714149 -3.5629441 -3.5629441 -3.5591849 :EIG00006: -3.5573043 -3.1218139 -3.1217543 -3.1213013 -3.1212802 :EIG00011: -3.1208982 -3.1208982 -3.1208504 -3.1208504 -3.1201901 :EIG00016: -3.1201468 -0.6606585 -0.5692425 -0.0391813 0.0779980 :EIG00021: 0.0947939 0.0947939 0.1503699 0.1593281 0.1593281 :EIG00026: 0.2838187 0.2867075 0.3283836 0.3443005 0.3443005 :EIG00031: 0.3774747 0.4276029 0.5278358 0.5278358 0.5881672 :EIG00036: 0.7358546 0.7980553 0.8920682 0.8920682 0.9150576 :EIG00041: 1.2868042 1.3449312 1.3578301 1.3700457 1.3755077 :EIG00046: 1.3789323 1.3789323 1.4300780 1.4678515 1.4678515 :EIG00051: 1.5871535 1.5871535 1.6773914 1.7094498 1.8902409 :EIG00056: 1.9661626 ******************************************************** :KPT : NUMBER OF K-POINTS: 819 ------- FeSe.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00022: 22 0.082100 0.146864 2.00000000 :BAN00023: 23 0.100400 0.157690 2.00000000 :BAN00024: 24 0.121212 0.179304 2.00000000 :BAN00025: 25 0.156368 0.239904 2.00000000 :BAN00026: 26 0.201347 0.287613 2.00000000 :BAN00027: 27 0.222302 0.300120 2.00000000 :BAN00028: 28 0.224531 0.328384 2.00000000 :BAN00029: 29 0.268184 0.358237 1.92516508 :BAN00030: 30 0.268209 0.358237 1.86104192 :BAN00031: 31 0.305678 0.453894 0.11782238 :BAN00032: 32 0.305943 0.455130 0.09598044 :BAN00033: 33 0.392322 0.527836 0.00000000 :BAN00034: 34 0.392322 0.527836 0.00000000 :BAN00035: 35 0.588167 0.851686 0.00000000 :BAN00036: 36 0.695051 0.862320 0.00000000 :BAN00037: 37 0.771339 0.970655 0.00000000 Energy to separate low and high energystates: -0.08918 :NLDA : NUMBER OF ELECTRONS = 60.000 :FLDA : F E R M I - ENERGY = 0.82885 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 60.000 :FER : F E R M I - ENERGY = 0.42212 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.046851 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3852 6.4397 6.1778 0.0345 2.1285 4.3111 0.0000 1.3609 1.2249 1.2402 2.3518 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0625 -0.6213 6.0476 -3.5344 0.0564 -0.6157 0.0065 -0.7518 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3227 0.0524 0.3921 0.1027 6.1213 0.2523 0.0281 0.1455 :VZZ001: EFG INSIDE SPHERE 1 = 0.535604 UP TO R = 2.38000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.645807 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.4031 2.186310.0434 0.0107 0.7441 1.4422 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: 1.2990 -0.5904 0.0147 -0.6848 9.9819 -3.1210 0.0002 -2.7266 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.1041 0.0796 2.1715 0.0998 0.0615 0.2122 0.0105 0.2511 :VZZ002: EFG INSIDE SPHERE 2 = -4.167894 UP TO R = 2.11000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 60.000000 :SUM : SUM OF EIGENVALUES = -103.137265153 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 76.9793970703 = 26.1521528844 sum_i Sigma_oo(i)*n(i)/2= 81.7799259491 *n/2= 81.7679181232 :EORB -0.703899673402 ------- FeSe.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.460610236 Ry :2S 001: 2S -59.385588948 Ry :2PP001: 2P* -51.087661263 Ry :2P 001: 2P -50.170251384 Ry :3S 001: 3S -6.057550778 Ry 2.ATOM Se 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 1418.761 0.000 0.000 -1418.761 :1S 002: 1S -918.025061273 Ry :2S 002: 2S -117.290863336 Ry :2PP002: 2P* -105.138426900 Ry :2P 002: 2P -102.069049766 Ry :3S 002: 3S -14.904268336 Ry :3PP002: 3P* -10.748972694 Ry :3P 002: 3P -10.317425717 Ry ------- FeSe.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.824612 0.000000 14883.055320 14888.879932 :RTO002: 2 54.268766 0.000000 39112.289081 39166.557847 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 6.6146424 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0459179 :NTO002: TOTAL CHARGE IN SPHERE 2 = 31.6454093 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 120.00000 119.99730 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 6.6178950 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0447601 :OTO002: TOTAL CHARGE IN SPHERE 2 = 31.6462924 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 120.00000 120.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0008081 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0007984 :DIS : CHARGE DISTANCE ( 0.0008081 for atom 1 spin 1) 0.0008032 :BIG check (qbig,qrms,qtot) 0.269D-03 0.568D-03 0.803D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 8.77600 DISTAN 0.0001525 :CHARG: CLM CHARGE TOTAL 3.20594 DISTAN 0.0002694 :REDuction and DMIX in Broyd: 1.0984 0.2000 :INFO : Dynamic rescale 0.427D+01 :INFO : Number of Memory Steps 8 Skipping 337 :INFO : Reduction 0.9816 Expected 0.0086 Next 0.2699 All 0.9824 :INFO : Bounds 0.516D-01 0.200D+00 0.370D+00 0.516D-01 :DIRM : MEMORY 8/8 RESCALE 4.271 RED 0.982 PRED 0.009 NEXT 0.270 :INFO : DMIXM and Projections 0.516D-01 0.270D+00 :DIRP : |BROYD|= 0.357D-02 |PRATT|= 0.194D-03 ANGLE= 54.0 DEGREES :DIRB : |BROYD|= 0.120D-01 |PRATT|= 0.847D-03 ANGLE= 32.0 DEGREES MSEC1 MIXING SCHEME WITH 0.052 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 6.6177491 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0450730 :CTO002: TOTAL CHARGE IN SPHERE 2 = 31.6460525 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 120.00000 120.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14812.659097 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 370.693 0.000 0.000 370.693 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 370.693 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 370.693000000 partial forces ------- FeSe.scf0 -------- --------- :ITE862:862. ITERATION --------- :NATO : 2 INDEPENDEND AND 4 TOTAL ATOMS IN UNITCELL SUBSTANCE: FeSe LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.12881 7.12881 10.43450 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 530.28024 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 80 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.31329E+00 :EFG001: EFG = 0.43741 *10**21 V / m**2 V20 TOT/SRF= 0.37880 -0.05152 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.21870 0.00000 0.00000 -0.21870 0.00000 0.00000 0.00000 -0.21870 0.00000 0.00000 -0.21870 0.00000 0.00000 0.00000 0.43741 0.00000 0.00000 0.43741 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 Se VCOUL-ZERO = 0.13065E+00 :EFG002: EFG = -4.13063 *10**21 V / m**2 V20 TOT/SRF= -3.57723 0.01019 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 2.06531 0.00000 0.00000 2.06531 0.00000 0.00000 0.00000 2.06531 0.00000 0.00000 2.06531 0.00000 0.00000 0.00000 -4.13063 0.00000 0.00000 -4.13063 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 1787.407 0.000 0.000 1787.407 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.5518209E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.5518209E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4437006E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4437006E-03 :DEN : DENSITY INTEGRALS = -6223.966567 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.65958 0.65241 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.42737 -0.65958 -0.76779 v5,v5c,v5x 0.17311 0.65241 -0.47930 :VZERY:v0,v0c,v0x -0.69294 0.00000 -0.69294 v5,v5c,v5x -0.69294 0.00000 -0.69294 :VZERX:v0,v0c,v0x 0.07552 0.75339 -0.67787 v5,v5c,v5x 0.07552 0.75339 -0.67787 ------- FeSe.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5675 E(BOTTOM)= -3.605 E(TOP)= -3.530 LOCAL ORBITAL :E2_0001: E( 2)= 0.2350 E(BOTTOM)= -0.010 E(TOP)= 0.480 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Se :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= 0.3000 APW+lo :E2_0002: E( 2)= -3.1250 E(BOTTOM)= -3.160 E(TOP)= -3.090 LOCAL ORBITAL :E0_0002: E( 0)= -1.0100 E(BOTTOM)= -1.550 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 551LOs: 54 RKM= 7.99 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5712382 -3.5712382 -3.5627676 -3.5627676 -3.5591789 :EIG00006: -3.5572985 -3.1219356 -3.1218760 -3.1214232 -3.1214021 :EIG00011: -3.1210088 -3.1210088 -3.1209610 -3.1209610 -3.1202978 :EIG00016: -3.1202545 -0.6607078 -0.5693122 -0.0391671 0.0781231 :EIG00021: 0.0948310 0.0948310 0.1505734 0.1593198 0.1593198 :EIG00026: 0.2838399 0.2867091 0.3285935 0.3443693 0.3443693 :EIG00031: 0.3776740 0.4275709 0.5278076 0.5278076 0.5881735 :EIG00036: 0.7359350 0.7980103 0.8921091 0.8921091 0.9149834 :EIG00041: 1.2867304 1.3448423 1.3577739 1.3700107 1.3755031 :EIG00046: 1.3790141 1.3790141 1.4300602 1.4677889 1.4677889 :EIG00051: 1.5871064 1.5871064 1.6774744 1.7094481 1.8903114 :EIG00056: 1.9661912 ******************************************************** :KPT : NUMBER OF K-POINTS: 819 ------- FeSe.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00022: 22 0.082125 0.146867 2.00000000 :BAN00023: 23 0.100479 0.157887 2.00000000 :BAN00024: 24 0.121266 0.179315 2.00000000 :BAN00025: 25 0.156566 0.240067 2.00000000 :BAN00026: 26 0.201436 0.287637 2.00000000 :BAN00027: 27 0.222447 0.300107 2.00000000 :BAN00028: 28 0.224640 0.328593 2.00000000 :BAN00029: 29 0.268298 0.358305 1.92529618 :BAN00030: 30 0.268298 0.358305 1.86084356 :BAN00031: 31 0.305773 0.453911 0.11788686 :BAN00032: 32 0.306038 0.455144 0.09597868 :BAN00033: 33 0.392411 0.527808 0.00000000 :BAN00034: 34 0.392411 0.527808 0.00000000 :BAN00035: 35 0.588174 0.851682 0.00000000 :BAN00036: 36 0.695078 0.862317 0.00000000 :BAN00037: 37 0.771328 0.970672 0.00000000 Energy to separate low and high energystates: -0.08917 :NLDA : NUMBER OF ELECTRONS = 60.000 :FLDA : F E R M I - ENERGY = 0.82895 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 60.000 :FER : F E R M I - ENERGY = 0.42222 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.045847 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3851 6.4396 6.1769 0.0345 2.1285 4.3111 0.0000 1.3611 1.2241 1.2399 2.3518 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0624 -0.6213 6.0476 -3.5343 0.0564 -0.6158 0.0065 -0.7519 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3226 0.0524 0.3920 0.1027 6.1205 0.2525 0.0281 0.1455 :VZZ001: EFG INSIDE SPHERE 1 = 0.489786 UP TO R = 2.38000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.646504 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.4031 2.186910.0434 0.0107 0.7443 1.4426 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: 1.2991 -0.5905 0.0147 -0.6850 9.9819 -3.1211 0.0002 -2.7265 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.1040 0.0796 2.1722 0.0998 0.0615 0.2124 0.0105 0.2512 :VZZ002: EFG INSIDE SPHERE 2 = -4.171789 UP TO R = 2.11000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 60.000000 :SUM : SUM OF EIGENVALUES = -103.136881998 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 76.9793970703 = 26.1521528844 sum_i Sigma_oo(i)*n(i)/2= 81.7799259491 *n/2= 81.7679181232 :EORB -0.703899673402 ------- FeSe.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.460641697 Ry :2S 001: 2S -59.385578272 Ry :2PP001: 2P* -51.087656803 Ry :2P 001: 2P -50.170246325 Ry :3S 001: 3S -6.057436466 Ry 2.ATOM Se 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 1417.897 0.000 0.000 -1417.897 :1S 002: 1S -918.025061530 Ry :2S 002: 2S -117.290884179 Ry :2PP002: 2P* -105.138442348 Ry :2P 002: 2P -102.069065951 Ry :3S 002: 3S -14.904383423 Ry :3PP002: 3P* -10.749087708 Ry :3P 002: 3P -10.317542331 Ry ------- FeSe.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.823027 0.000000 14883.062314 14888.885341 :RTO002: 2 54.270273 0.000000 39112.285610 39166.555883 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 6.6152563 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0449142 :NTO002: TOTAL CHARGE IN SPHERE 2 = 31.6461060 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 120.00000 119.99730 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 6.6177491 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0450730 :OTO002: TOTAL CHARGE IN SPHERE 2 = 31.6460525 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 120.00000 120.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0002372 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0001312 :DIS : CHARGE DISTANCE ( 0.0002372 for atom 1 spin 1) 0.0001842 :BIG check (qbig,qrms,qtot) 0.791D-04 0.136D-03 0.184D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 8.77727 DISTAN 0.0000867 :CHARG: CLM CHARGE TOTAL 3.20593 DISTAN 0.0000600 :REDuction and DMIX in Broyd: 1.0996 0.2000 :INFO : Dynamic rescale 0.394D+01 :INFO : Number of Memory Steps 8 Skipping 338 :INFO : Reduction 0.4318 Expected 0.2699 Next 0.9954 All 0.2487 :INFO : Bounds 0.103D+00 0.200D+00 0.100D+00 0.100D+00 :DIRM : MEMORY 8/8 RESCALE 3.942 RED 0.432 PRED 0.270 NEXT 0.995 :INFO : DMIXM and Projections 0.100D+00 0.995D+00 :DIRP : |BROYD|= 0.151D-03 |PRATT|= 0.198D-03 ANGLE= 20.9 DEGREES :DIRB : |BROYD|= 0.521D-03 |PRATT|= 0.408D-03 ANGLE= 28.2 DEGREES MSEC1 MIXING SCHEME WITH 0.100 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 6.6177639 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0450619 :CTO002: TOTAL CHARGE IN SPHERE 2 = 31.6460562 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 120.00000 120.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14812.658875 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 369.510 0.000 0.000 369.510 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 369.510 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 369.510000000 partial forces ------- FeSe.scf0 -------- --------- :ITE863:863. ITERATION --------- :NATO : 2 INDEPENDEND AND 4 TOTAL ATOMS IN UNITCELL SUBSTANCE: FeSe LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.12881 7.12881 10.43450 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 530.28024 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 80 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.31328E+00 :EFG001: EFG = 0.43504 *10**21 V / m**2 V20 TOT/SRF= 0.37675 -0.05153 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.21752 0.00000 0.00000 -0.21752 0.00000 0.00000 0.00000 -0.21752 0.00000 0.00000 -0.21752 0.00000 0.00000 0.00000 0.43504 0.00000 0.00000 0.43504 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 Se VCOUL-ZERO = 0.13065E+00 :EFG002: EFG = -4.13155 *10**21 V / m**2 V20 TOT/SRF= -3.57802 0.01020 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 2.06577 0.00000 0.00000 2.06577 0.00000 0.00000 0.00000 2.06577 0.00000 0.00000 2.06577 0.00000 0.00000 0.00000 -4.13155 0.00000 0.00000 -4.13155 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 1787.619 0.000 0.000 1787.619 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.5518419E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.5518419E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4437322E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4437322E-03 :DEN : DENSITY INTEGRALS = -6223.965956 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.65959 0.65241 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.42738 -0.65959 -0.76779 v5,v5c,v5x 0.17312 0.65241 -0.47930 :VZERY:v0,v0c,v0x -0.69294 0.00000 -0.69294 v5,v5c,v5x -0.69294 0.00000 -0.69294 :VZERX:v0,v0c,v0x 0.07552 0.75339 -0.67787 v5,v5c,v5x 0.07552 0.75339 -0.67787 ------- FeSe.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5675 E(BOTTOM)= -3.605 E(TOP)= -3.530 LOCAL ORBITAL :E2_0001: E( 2)= 0.2350 E(BOTTOM)= -0.010 E(TOP)= 0.480 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Se :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= 0.3000 APW+lo :E2_0002: E( 2)= -3.1250 E(BOTTOM)= -3.160 E(TOP)= -3.090 LOCAL ORBITAL :E0_0002: E( 0)= -1.0100 E(BOTTOM)= -1.550 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 551LOs: 54 RKM= 7.99 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5712470 -3.5712470 -3.5627764 -3.5627764 -3.5591774 :EIG00006: -3.5572969 -3.1219384 -3.1218789 -3.1214260 -3.1214049 :EIG00011: -3.1210122 -3.1210122 -3.1209644 -3.1209644 -3.1203014 :EIG00016: -3.1202581 -0.6607077 -0.5693117 -0.0391682 0.0781171 :EIG00021: 0.0948295 0.0948295 0.1505636 0.1593193 0.1593193 :EIG00026: 0.2838387 0.2867085 0.3285834 0.3443672 0.3443672 :EIG00031: 0.3776635 0.4275711 0.5278081 0.5278081 0.5881724 :EIG00036: 0.7359304 0.7980121 0.8921069 0.8921069 0.9149864 :EIG00041: 1.2867325 1.3448454 1.3577745 1.3700111 1.3755039 :EIG00046: 1.3790112 1.3790112 1.4300605 1.4677905 1.4677905 :EIG00051: 1.5871073 1.5871073 1.6774702 1.7094485 1.8903067 :EIG00056: 1.9661890 ******************************************************** :KPT : NUMBER OF K-POINTS: 819 ------- FeSe.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00022: 22 0.082124 0.146865 2.00000000 :BAN00023: 23 0.100475 0.157878 2.00000000 :BAN00024: 24 0.121263 0.179314 2.00000000 :BAN00025: 25 0.156557 0.240060 2.00000000 :BAN00026: 26 0.201432 0.287636 2.00000000 :BAN00027: 27 0.222441 0.300107 2.00000000 :BAN00028: 28 0.224636 0.328583 2.00000000 :BAN00029: 29 0.268294 0.358303 1.92529120 :BAN00030: 30 0.268294 0.358303 1.86085514 :BAN00031: 31 0.305771 0.453909 0.11788821 :BAN00032: 32 0.306036 0.455143 0.09598306 :BAN00033: 33 0.392406 0.527808 0.00000000 :BAN00034: 34 0.392406 0.527808 0.00000000 :BAN00035: 35 0.588172 0.851681 0.00000000 :BAN00036: 36 0.695077 0.862316 0.00000000 :BAN00037: 37 0.771327 0.970670 0.00000000 Energy to separate low and high energystates: -0.08917 :NLDA : NUMBER OF ELECTRONS = 60.000 :FLDA : F E R M I - ENERGY = 0.82895 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 60.000 :FER : F E R M I - ENERGY = 0.42226 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.045241 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3851 6.4397 6.1762 0.0345 2.1286 4.3111 0.0000 1.3602 1.2268 1.2406 2.3487 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0624 -0.6213 6.0476 -3.5343 0.0564 -0.6158 0.0065 -0.7519 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3226 0.0523 0.3921 0.1026 6.1198 0.2525 0.0281 0.1454 :VZZ001: EFG INSIDE SPHERE 1 = 0.651881 UP TO R = 2.38000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.646913 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.4031 2.187310.0434 0.0107 0.7445 1.4429 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: 1.2991 -0.5905 0.0147 -0.6850 9.9819 -3.1211 0.0002 -2.7266 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.1040 0.0795 2.1726 0.0998 0.0615 0.2122 0.0105 0.2511 :VZZ002: EFG INSIDE SPHERE 2 = -4.187950 UP TO R = 2.11000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 60.000000 :SUM : SUM OF EIGENVALUES = -103.136942863 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 76.9921270722 = 26.1543792655 sum_i Sigma_oo(i)*n(i)/2= 81.7938050935 *n/2= 81.7901406498 :EORB -0.7052950489 ------- FeSe.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.460640596 Ry :2S 001: 2S -59.385580476 Ry :2PP001: 2P* -51.087658597 Ry :2P 001: 2P -50.170248158 Ry :3S 001: 3S -6.057441726 Ry 2.ATOM Se 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 1418.001 0.000 0.000 -1418.001 :1S 002: 1S -918.025080804 Ry :2S 002: 2S -117.290898584 Ry :2PP002: 2P* -105.138457675 Ry :2P 002: 2P -102.069081151 Ry :3S 002: 3S -14.904386854 Ry :3PP002: 3P* -10.749091136 Ry :3P 002: 3P -10.317545574 Ry ------- FeSe.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.822883 0.000000 14883.061840 14888.884723 :RTO002: 2 54.270897 0.000000 39112.286027 39166.556924 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 6.6156492 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0443079 :NTO002: TOTAL CHARGE IN SPHERE 2 = 31.6465159 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 120.00000 119.99730 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 6.6177639 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0450619 :OTO002: TOTAL CHARGE IN SPHERE 2 = 31.6460562 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 120.00000 120.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0005275 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0004372 :DIS : CHARGE DISTANCE ( 0.0005275 for atom 1 spin 1) 0.0004823 :BIG check (qbig,qrms,qtot) 0.176D-03 0.343D-03 0.482D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 8.77720 DISTAN 0.0001016 :CHARG: CLM CHARGE TOTAL 3.20593 DISTAN 0.0001685 :REDuction and DMIX in Broyd: 1.0990 0.2000 :INFO : Dynamic rescale 0.393D+01 :INFO : Number of Memory Steps 8 Skipping 339 :INFO : Reduction 2.1525 Expected 0.9954 Next 0.3515 All 2.5245 :INFO : Bounds 0.502D-01 0.200D+00 0.285D+00 0.502D-01 :DIRM : MEMORY 8/8 RESCALE 3.927 RED 2.152 PRED 0.995 NEXT 0.351 :INFO : DMIXM and Projections 0.502D-01 0.351D+00 :DIRP : |BROYD|= 0.507D-04 |PRATT|= 0.115D-03 ANGLE= 93.6 DEGREES :DIRB : |BROYD|= 0.297D-03 |PRATT|= 0.515D-03 ANGLE= 67.8 DEGREES MSEC1 MIXING SCHEME WITH 0.050 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 6.6177643 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0450584 :CTO002: TOTAL CHARGE IN SPHERE 2 = 31.6460594 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 120.00000 120.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14812.660139 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 369.618 0.000 0.000 369.618 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 369.618 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 369.618000000 partial forces ------- FeSe.scf0 -------- --------- :ITE864:864. ITERATION --------- :NATO : 2 INDEPENDEND AND 4 TOTAL ATOMS IN UNITCELL SUBSTANCE: FeSe LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.12881 7.12881 10.43450 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 530.28024 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 80 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.31329E+00 :EFG001: EFG = 0.43705 *10**21 V / m**2 V20 TOT/SRF= 0.37850 -0.05153 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.21853 0.00000 0.00000 -0.21853 0.00000 0.00000 0.00000 -0.21853 0.00000 0.00000 -0.21853 0.00000 0.00000 0.00000 0.43705 0.00000 0.00000 0.43705 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 Se VCOUL-ZERO = 0.13065E+00 :EFG002: EFG = -4.13156 *10**21 V / m**2 V20 TOT/SRF= -3.57803 0.01019 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 2.06578 0.00000 0.00000 2.06578 0.00000 0.00000 0.00000 2.06578 0.00000 0.00000 2.06578 0.00000 0.00000 0.00000 -4.13156 0.00000 0.00000 -4.13156 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 1787.569 0.000 0.000 1787.569 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.5518220E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.5518220E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4437232E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4437232E-03 :DEN : DENSITY INTEGRALS = -6223.966020 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.65959 0.65242 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.42738 -0.65959 -0.76779 v5,v5c,v5x 0.17312 0.65242 -0.47930 :VZERY:v0,v0c,v0x -0.69294 0.00000 -0.69294 v5,v5c,v5x -0.69294 0.00000 -0.69294 :VZERX:v0,v0c,v0x 0.07552 0.75339 -0.67787 v5,v5c,v5x 0.07552 0.75339 -0.67787 ------- FeSe.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5675 E(BOTTOM)= -3.605 E(TOP)= -3.530 LOCAL ORBITAL :E2_0001: E( 2)= 0.2350 E(BOTTOM)= -0.010 E(TOP)= 0.480 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Se :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= 0.3000 APW+lo :E2_0002: E( 2)= -3.1250 E(BOTTOM)= -3.160 E(TOP)= -3.090 LOCAL ORBITAL :E0_0002: E( 0)= -1.0100 E(BOTTOM)= -1.550 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 551LOs: 54 RKM= 7.99 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5712482 -3.5712482 -3.5627776 -3.5627776 -3.5591872 :EIG00006: -3.5573067 -3.1219347 -3.1218751 -3.1214222 -3.1214011 :EIG00011: -3.1210082 -3.1210082 -3.1209604 -3.1209604 -3.1202973 :EIG00016: -3.1202541 -0.6607066 -0.5693105 -0.0391680 0.0781180 :EIG00021: 0.0948270 0.0948270 0.1505641 0.1593186 0.1593186 :EIG00026: 0.2838327 0.2867036 0.3285836 0.3443631 0.3443631 :EIG00031: 0.3776638 0.4275717 0.5278060 0.5278060 0.5881729 :EIG00036: 0.7359307 0.7980099 0.8921078 0.8921078 0.9149845 :EIG00041: 1.2867323 1.3448450 1.3577751 1.3700112 1.3755038 :EIG00046: 1.3790111 1.3790111 1.4300605 1.4677906 1.4677906 :EIG00051: 1.5871076 1.5871076 1.6774707 1.7094476 1.8903080 :EIG00056: 1.9661891 ******************************************************** :KPT : NUMBER OF K-POINTS: 819 ------- FeSe.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00022: 22 0.082122 0.146865 2.00000000 :BAN00023: 23 0.100475 0.157878 2.00000000 :BAN00024: 24 0.121262 0.179313 2.00000000 :BAN00025: 25 0.156557 0.240059 2.00000000 :BAN00026: 26 0.201429 0.287630 2.00000000 :BAN00027: 27 0.222440 0.300102 2.00000000 :BAN00028: 28 0.224633 0.328584 2.00000000 :BAN00029: 29 0.268290 0.358299 1.92529127 :BAN00030: 30 0.268290 0.358299 1.86085235 :BAN00031: 31 0.305765 0.453908 0.11788165 :BAN00032: 32 0.306030 0.455141 0.09597472 :BAN00033: 33 0.392403 0.527806 0.00000000 :BAN00034: 34 0.392403 0.527806 0.00000000 :BAN00035: 35 0.588173 0.851681 0.00000000 :BAN00036: 36 0.695076 0.862316 0.00000000 :BAN00037: 37 0.771327 0.970671 0.00000000 Energy to separate low and high energystates: -0.08917 :NLDA : NUMBER OF ELECTRONS = 60.000 :FLDA : F E R M I - ENERGY = 0.82894 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 60.000 :FER : F E R M I - ENERGY = 0.42226 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.045264 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3851 6.4397 6.1763 0.0345 2.1286 4.3111 0.0000 1.3602 1.2268 1.2406 2.3487 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0624 -0.6213 6.0476 -3.5343 0.0564 -0.6158 0.0065 -0.7519 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3226 0.0523 0.3921 0.1026 6.1199 0.2525 0.0281 0.1454 :VZZ001: EFG INSIDE SPHERE 1 = 0.649307 UP TO R = 2.38000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.646900 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.4031 2.187310.0434 0.0107 0.7445 1.4428 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: 1.2991 -0.5905 0.0147 -0.6850 9.9819 -3.1211 0.0002 -2.7265 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.1040 0.0795 2.1726 0.0998 0.0615 0.2122 0.0105 0.2511 :VZZ002: EFG INSIDE SPHERE 2 = -4.187707 UP TO R = 2.11000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 60.000000 :SUM : SUM OF EIGENVALUES = -103.136947048 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 76.9921270722 = 26.1543792655 sum_i Sigma_oo(i)*n(i)/2= 81.7938050935 *n/2= 81.7901406498 :EORB -0.7052950489 ------- FeSe.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.460648065 Ry :2S 001: 2S -59.385587018 Ry :2PP001: 2P* -51.087665283 Ry :2P 001: 2P -50.170254830 Ry :3S 001: 3S -6.057445960 Ry 2.ATOM Se 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 1417.973 0.000 0.000 -1417.973 :1S 002: 1S -918.025072030 Ry :2S 002: 2S -117.290891510 Ry :2PP002: 2P* -105.138450305 Ry :2P 002: 2P -102.069073823 Ry :3S 002: 3S -14.904382812 Ry :3PP002: 3P* -10.749087099 Ry :3P 002: 3P -10.317541589 Ry ------- FeSe.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.822894 0.000000 14883.061979 14888.884872 :RTO002: 2 54.270855 0.000000 39112.285911 39166.556767 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 6.6156302 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0443307 :NTO002: TOTAL CHARGE IN SPHERE 2 = 31.6465026 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 120.00000 119.99730 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 6.6177643 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0450584 :OTO002: TOTAL CHARGE IN SPHERE 2 = 31.6460594 :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 = 0.0004250 :DIS : CHARGE DISTANCE ( 0.0005083 for atom 1 spin 1) 0.0004666 :BIG check (qbig,qrms,qtot) 0.169D-03 0.331D-03 0.467D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 8.77721 DISTAN 0.0001010 :CHARG: CLM CHARGE TOTAL 3.20593 DISTAN 0.0001632 :REDuction and DMIX in Broyd: 1.0991 0.2000 :INFO : Dynamic rescale 0.391D+01 :INFO : Number of Memory Steps 8 Skipping 340 :INFO : Reduction 0.9812 Expected 0.3515 Next 0.2176 All 0.9698 :INFO : Bounds 0.518D-01 0.200D+00 0.460D+00 0.518D-01 :DIRM : MEMORY 8/8 RESCALE 3.910 RED 0.981 PRED 0.351 NEXT 0.218 :INFO : DMIXM and Projections 0.518D-01 0.218D+00 :DIRP : |BROYD|= 0.723D-03 |PRATT|= 0.118D-03 ANGLE= 67.8 DEGREES :DIRB : |BROYD|= 0.285D-02 |PRATT|= 0.515D-03 ANGLE= 125.2 DEGREES MSEC1 MIXING SCHEME WITH 0.052 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 6.6177795 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0450624 :CTO002: TOTAL CHARGE IN SPHERE 2 = 31.6460478 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 120.00000 120.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14812.660144 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 369.596 0.000 0.000 369.596 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 369.596 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 369.596000000 partial forces ------- FeSe.scf0 -------- --------- :ITE865:865. ITERATION --------- :NATO : 2 INDEPENDEND AND 4 TOTAL ATOMS IN UNITCELL SUBSTANCE: FeSe LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.12881 7.12881 10.43450 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 530.28024 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 80 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.31326E+00 :EFG001: EFG = 0.40154 *10**21 V / m**2 V20 TOT/SRF= 0.34775 -0.05169 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.20077 0.00000 0.00000 -0.20077 0.00000 0.00000 0.00000 -0.20077 0.00000 0.00000 -0.20077 0.00000 0.00000 0.00000 0.40154 0.00000 0.00000 0.40154 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 Se VCOUL-ZERO = 0.13065E+00 :EFG002: EFG = -4.13061 *10**21 V / m**2 V20 TOT/SRF= -3.57722 0.01030 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 2.06531 0.00000 0.00000 2.06531 0.00000 0.00000 0.00000 2.06531 0.00000 0.00000 2.06531 0.00000 0.00000 0.00000 -4.13061 0.00000 0.00000 -4.13061 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 1788.395 0.000 0.000 1788.395 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.5519368E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.5519368E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4438247E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4438247E-03 :DEN : DENSITY INTEGRALS = -6223.965746 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.65970 0.65242 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.42745 -0.65970 -0.76775 v5,v5c,v5x 0.17313 0.65242 -0.47928 :VZERY:v0,v0c,v0x -0.69294 0.00000 -0.69294 v5,v5c,v5x -0.69294 0.00000 -0.69294 :VZERX:v0,v0c,v0x 0.07550 0.75339 -0.67788 v5,v5c,v5x 0.07550 0.75339 -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)= -3.1250 E(BOTTOM)= -3.160 E(TOP)= -3.090 LOCAL ORBITAL :E0_0002: E( 0)= -1.0100 E(BOTTOM)= -1.550 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 551LOs: 54 RKM= 7.99 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5712579 -3.5712579 -3.5627870 -3.5627870 -3.5590439 :EIG00006: -3.5571632 -3.1219661 -3.1219064 -3.1214535 -3.1214326 :EIG00011: -3.1210441 -3.1210441 -3.1209960 -3.1209960 -3.1203352 :EIG00016: -3.1202919 -0.6607130 -0.5693009 -0.0391681 0.0780896 :EIG00021: 0.0948596 0.0948596 0.1505287 0.1593298 0.1593298 :EIG00026: 0.2839182 0.2867763 0.3285478 0.3444111 0.3444111 :EIG00031: 0.3776257 0.4275639 0.5278215 0.5278215 0.5881656 :EIG00036: 0.7358535 0.7980104 0.8920893 0.8920893 0.9150209 :EIG00041: 1.2865969 1.3448632 1.3577080 1.3698407 1.3754420 :EIG00046: 1.3789835 1.3789835 1.4300636 1.4677030 1.4677030 :EIG00051: 1.5869288 1.5869288 1.6774507 1.7093482 1.8902215 :EIG00056: 1.9654810 ******************************************************** :KPT : NUMBER OF K-POINTS: 819 ------- FeSe.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00022: 22 0.082152 0.146863 2.00000000 :BAN00023: 23 0.100456 0.157846 2.00000000 :BAN00024: 24 0.121272 0.179328 2.00000000 :BAN00025: 25 0.156525 0.240055 2.00000000 :BAN00026: 26 0.201462 0.287717 2.00000000 :BAN00027: 27 0.222429 0.300165 2.00000000 :BAN00028: 28 0.224669 0.328548 2.00000000 :BAN00029: 29 0.268327 0.358340 1.92522007 :BAN00030: 30 0.268340 0.358340 1.86083393 :BAN00031: 31 0.305830 0.453916 0.11789871 :BAN00032: 32 0.306095 0.455150 0.09604728 :BAN00033: 33 0.392426 0.527822 0.00000000 :BAN00034: 34 0.392426 0.527822 0.00000000 :BAN00035: 35 0.588166 0.851675 0.00000000 :BAN00036: 36 0.695054 0.862287 0.00000000 :BAN00037: 37 0.771298 0.970613 0.00000000 Energy to separate low and high energystates: -0.08917 :NLDA : NUMBER OF ELECTRONS = 60.000 :FLDA : F E R M I - ENERGY = 0.82897 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 60.000 :FER : F E R M I - ENERGY = 0.42227 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.045173 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3851 6.4397 6.1762 0.0345 2.1286 4.3111 0.0000 1.3599 1.2273 1.2408 2.3481 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0624 -0.6213 6.0476 -3.5343 0.0564 -0.6158 0.0065 -0.7519 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3226 0.0523 0.3921 0.1026 6.1197 0.2525 0.0281 0.1454 :VZZ001: EFG INSIDE SPHERE 1 = 0.693891 UP TO R = 2.38000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.646936 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.4031 2.187410.0434 0.0107 0.7445 1.4429 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: 1.2991 -0.5905 0.0147 -0.6850 9.9819 -3.1211 0.0002 -2.7270 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.1040 0.0795 2.1727 0.0998 0.0615 0.2123 0.0105 0.2511 :VZZ002: EFG INSIDE SPHERE 2 = -4.190405 UP TO R = 2.11000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 60.000000 :SUM : SUM OF EIGENVALUES = -103.136739278 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 76.9921270722 = 26.1543792655 sum_i Sigma_oo(i)*n(i)/2= 81.7938050935 *n/2= 81.7901406498 :EORB -0.7052950489 ------- FeSe.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.460541070 Ry :2S 001: 2S -59.385496850 Ry :2PP001: 2P* -51.087572512 Ry :2P 001: 2P -50.170162306 Ry :3S 001: 3S -6.057401188 Ry 2.ATOM Se 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 1418.395 0.000 0.000 -1418.395 :1S 002: 1S -918.025182602 Ry :2S 002: 2S -117.290977963 Ry :2PP002: 2P* -105.138541178 Ry :2P 002: 2P -102.069164084 Ry :3S 002: 3S -14.904418973 Ry :3PP002: 3P* -10.749123214 Ry :3P 002: 3P -10.317576838 Ry ------- FeSe.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.822922 0.000000 14883.059109 14888.882031 :RTO002: 2 54.270781 0.000000 39112.287840 39166.558621 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 6.6157389 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0442399 :NTO002: TOTAL CHARGE IN SPHERE 2 = 31.6465390 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 120.00000 119.99730 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 6.6177795 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0450624 :OTO002: TOTAL CHARGE IN SPHERE 2 = 31.6460478 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 120.00000 120.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0007407 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0004394 :DIS : CHARGE DISTANCE ( 0.0007407 for atom 1 spin 1) 0.0005900 :BIG check (qbig,qrms,qtot) 0.247D-03 0.431D-03 0.590D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 8.77684 DISTAN 0.0001041 :CHARG: CLM CHARGE TOTAL 3.20593 DISTAN 0.0002492 :REDuction and DMIX in Broyd: 1.0988 0.2000 :INFO : Dynamic rescale 0.396D+01 :INFO : Number of Memory Steps 8 Skipping 341 :INFO : Reduction 1.3031 Expected 0.2176 Next 0.1728 All 1.5048 :INFO : Bounds 0.344D-01 0.200D+00 0.579D+00 0.344D-01 :DIRM : MEMORY 8/8 RESCALE 3.959 RED 1.303 PRED 0.218 NEXT 0.173 :INFO : DMIXM and Projections 0.344D-01 0.173D+00 :DIRP : |BROYD|= 0.288D-03 |PRATT|= 0.817D-04 ANGLE= 98.8 DEGREES :DIRB : |BROYD|= 0.924D-03 |PRATT|= 0.515D-03 ANGLE= 47.8 DEGREES MSEC1 MIXING SCHEME WITH 0.034 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 6.6177640 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0450739 :CTO002: TOTAL CHARGE IN SPHERE 2 = 31.6460441 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 120.00000 120.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14812.660028 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 370.000 0.000 0.000 370.000 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 370.000 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 370.000000000 partial forces ------- FeSe.scf0 -------- --------- :ITE866:866. ITERATION --------- :NATO : 2 INDEPENDEND AND 4 TOTAL ATOMS IN UNITCELL SUBSTANCE: FeSe LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.12881 7.12881 10.43450 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 530.28024 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 80 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.31327E+00 :EFG001: EFG = 0.41209 *10**21 V / m**2 V20 TOT/SRF= 0.35688 -0.05164 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.20605 0.00000 0.00000 -0.20605 0.00000 0.00000 0.00000 -0.20605 0.00000 0.00000 -0.20605 0.00000 0.00000 0.00000 0.41209 0.00000 0.00000 0.41209 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 Se VCOUL-ZERO = 0.13065E+00 :EFG002: EFG = -4.13022 *10**21 V / m**2 V20 TOT/SRF= -3.57688 0.01027 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 2.06511 0.00000 0.00000 2.06511 0.00000 0.00000 0.00000 2.06511 0.00000 0.00000 2.06511 0.00000 0.00000 0.00000 -4.13022 0.00000 0.00000 -4.13022 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 1788.021 0.000 0.000 1788.021 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.5519055E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.5519055E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4437803E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4437803E-03 :DEN : DENSITY INTEGRALS = -6223.965952 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.65965 0.65241 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.42742 -0.65965 -0.76777 v5,v5c,v5x 0.17312 0.65241 -0.47929 :VZERY:v0,v0c,v0x -0.69294 0.00000 -0.69294 v5,v5c,v5x -0.69294 0.00000 -0.69294 :VZERX:v0,v0c,v0x 0.07551 0.75339 -0.67788 v5,v5c,v5x 0.07551 0.75339 -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)= -3.1250 E(BOTTOM)= -3.160 E(TOP)= -3.090 LOCAL ORBITAL :E0_0002: E( 0)= -1.0100 E(BOTTOM)= -1.550 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 551LOs: 54 RKM= 7.99 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5712504 -3.5712504 -3.5627795 -3.5627795 -3.5590818 :EIG00006: -3.5572012 -3.1219589 -3.1218992 -3.1214464 -3.1214255 :EIG00011: -3.1210353 -3.1210353 -3.1209872 -3.1209872 -3.1203258 :EIG00016: -3.1202824 -0.6607125 -0.5693012 -0.0391665 0.0781016 :EIG00021: 0.0948525 0.0948525 0.1505446 0.1593265 0.1593265 :EIG00026: 0.2838967 0.2867574 0.3285630 0.3443995 0.3443995 :EIG00031: 0.3776405 0.4275637 0.5278113 0.5278113 0.5881679 :EIG00036: 0.7358604 0.7979986 0.8920954 0.8920954 0.9150084 :EIG00041: 1.2865907 1.3448548 1.3577064 1.3698385 1.3754408 :EIG00046: 1.3789888 1.3789888 1.4300623 1.4676987 1.4676987 :EIG00051: 1.5869262 1.5869262 1.6774587 1.7093445 1.8902321 :EIG00056: 1.9654836 ******************************************************** :KPT : NUMBER OF K-POINTS: 819 ------- FeSe.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00022: 22 0.082145 0.146864 2.00000000 :BAN00023: 23 0.100464 0.157861 2.00000000 :BAN00024: 24 0.121271 0.179324 2.00000000 :BAN00025: 25 0.156540 0.240061 2.00000000 :BAN00026: 26 0.201456 0.287695 2.00000000 :BAN00027: 27 0.222436 0.300148 2.00000000 :BAN00028: 28 0.224662 0.328563 2.00000000 :BAN00029: 29 0.268324 0.358330 1.92524293 :BAN00030: 30 0.268330 0.358330 1.86083267 :BAN00031: 31 0.305816 0.453912 0.11789626 :BAN00032: 32 0.306081 0.455145 0.09602814 :BAN00033: 33 0.392422 0.527811 0.00000000 :BAN00034: 34 0.392422 0.527811 0.00000000 :BAN00035: 35 0.588168 0.851674 0.00000000 :BAN00036: 36 0.695050 0.862287 0.00000000 :BAN00037: 37 0.771297 0.970615 0.00000000 Energy to separate low and high energystates: -0.08917 :NLDA : NUMBER OF ELECTRONS = 60.000 :FLDA : F E R M I - ENERGY = 0.82896 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 60.000 :FER : F E R M I - ENERGY = 0.42227 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.045192 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3851 6.4397 6.1762 0.0345 2.1286 4.3111 0.0000 1.3600 1.2271 1.2408 2.3483 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0624 -0.6213 6.0476 -3.5343 0.0564 -0.6158 0.0065 -0.7519 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3226 0.0523 0.3921 0.1026 6.1198 0.2525 0.0281 0.1454 :VZZ001: EFG INSIDE SPHERE 1 = 0.680655 UP TO R = 2.38000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.646933 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.4031 2.187410.0434 0.0107 0.7445 1.4429 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: 1.2991 -0.5905 0.0147 -0.6850 9.9819 -3.1211 0.0002 -2.7269 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.1040 0.0795 2.1727 0.0998 0.0615 0.2123 0.0105 0.2511 :VZZ002: EFG INSIDE SPHERE 2 = -4.189712 UP TO R = 2.11000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 60.000000 :SUM : SUM OF EIGENVALUES = -103.136713242 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 76.9921270722 = 26.1543792655 sum_i Sigma_oo(i)*n(i)/2= 81.7938050935 *n/2= 81.7901406498 :EORB -0.7052950489 ------- FeSe.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.460574438 Ry :2S 001: 2S -59.385522846 Ry :2PP001: 2P* -51.087599606 Ry :2P 001: 2P -50.170189296 Ry :3S 001: 3S -6.057409950 Ry 2.ATOM Se 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 1418.209 0.000 0.000 -1418.209 :1S 002: 1S -918.025144447 Ry :2S 002: 2S -117.290948914 Ry :2PP002: 2P* -105.138510416 Ry :2P 002: 2P -102.069133559 Ry :3S 002: 3S -14.904410221 Ry :3PP002: 3P* -10.749114473 Ry :3P 002: 3P -10.317568444 Ry ------- FeSe.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.822852 0.000000 14883.060241 14888.883093 :RTO002: 2 54.270718 0.000000 39112.287067 39166.557784 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 6.6157080 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0442590 :NTO002: TOTAL CHARGE IN SPHERE 2 = 31.6465353 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 120.00000 119.99730 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 6.6177640 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0450739 :OTO002: TOTAL CHARGE IN SPHERE 2 = 31.6460441 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 120.00000 120.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0006837 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0004464 :DIS : CHARGE DISTANCE ( 0.0006837 for atom 1 spin 1) 0.0005651 :BIG check (qbig,qrms,qtot) 0.228D-03 0.408D-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 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 8.77699 DISTAN 0.0001042 :CHARG: CLM CHARGE TOTAL 3.20593 DISTAN 0.0002261 :REDuction and DMIX in Broyd: 1.0989 0.2000 :INFO : Dynamic rescale 0.400D+01 :INFO : Number of Memory Steps 8 Skipping 342 :INFO : Reduction 0.9552 Expected 0.1728 Next 0.1199 All 0.9098 :INFO : Bounds 0.378D-01 0.200D+00 0.834D+00 0.378D-01 :DIRM : MEMORY 8/8 RESCALE 3.995 RED 0.955 PRED 0.173 NEXT 0.120 :INFO : DMIXM and Projections 0.378D-01 0.120D+00 :DIRP : |BROYD|= 0.522D-03 |PRATT|= 0.907D-04 ANGLE= 59.1 DEGREES :DIRB : |BROYD|= 0.140D-02 |PRATT|= 0.515D-03 ANGLE= 105.5 DEGREES MSEC1 MIXING SCHEME WITH 0.038 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 6.6178220 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0450212 :CTO002: TOTAL CHARGE IN SPHERE 2 = 31.6460678 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 120.00000 120.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14812.660032 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 369.812 0.000 0.000 369.812 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 369.812 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 369.812000000 partial forces ------- FeSe.scf0 -------- --------- :ITE867:867. ITERATION --------- :NATO : 2 INDEPENDEND AND 4 TOTAL ATOMS IN UNITCELL SUBSTANCE: FeSe LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.12881 7.12881 10.43450 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 530.28024 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 80 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.31325E+00 :EFG001: EFG = 0.40483 *10**21 V / m**2 V20 TOT/SRF= 0.35059 -0.05168 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.20241 0.00000 0.00000 -0.20241 0.00000 0.00000 0.00000 -0.20241 0.00000 0.00000 -0.20241 0.00000 0.00000 0.00000 0.40483 0.00000 0.00000 0.40483 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 Se VCOUL-ZERO = 0.13066E+00 :EFG002: EFG = -4.13344 *10**21 V / m**2 V20 TOT/SRF= -3.57966 0.01031 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 2.06672 0.00000 0.00000 2.06672 0.00000 0.00000 0.00000 2.06672 0.00000 0.00000 2.06672 0.00000 0.00000 0.00000 -4.13344 0.00000 0.00000 -4.13344 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 1788.692 0.000 0.000 1788.692 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.5519491E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.5519491E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4438756E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4438756E-03 :DEN : DENSITY INTEGRALS = -6223.965726 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.65972 0.65243 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.42747 -0.65972 -0.76775 v5,v5c,v5x 0.17315 0.65243 -0.47928 :VZERY:v0,v0c,v0x -0.69294 0.00000 -0.69294 v5,v5c,v5x -0.69294 0.00000 -0.69294 :VZERX:v0,v0c,v0x 0.07550 0.75340 -0.67789 v5,v5c,v5x 0.07550 0.75340 -0.67789 ------- FeSe.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5675 E(BOTTOM)= -3.605 E(TOP)= -3.530 LOCAL ORBITAL :E2_0001: E( 2)= 0.2350 E(BOTTOM)= -0.010 E(TOP)= 0.480 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Se :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= 0.3000 APW+lo :E2_0002: E( 2)= -3.1250 E(BOTTOM)= -3.160 E(TOP)= -3.090 LOCAL ORBITAL :E0_0002: E( 0)= -1.0100 E(BOTTOM)= -1.550 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 551LOs: 54 RKM= 7.99 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5712627 -3.5712627 -3.5627917 -3.5627917 -3.5590627 :EIG00006: -3.5571820 -3.1219593 -3.1218996 -3.1214465 -3.1214254 :EIG00011: -3.1210377 -3.1210377 -3.1209900 -3.1209900 -3.1203287 :EIG00016: -3.1202854 -0.6607083 -0.5693098 -0.0391714 0.0780856 :EIG00021: 0.0948528 0.0948528 0.1505219 0.1593304 0.1593304 :EIG00026: 0.2839044 0.2867664 0.3285450 0.3444048 0.3444048 :EIG00031: 0.3776265 0.4275729 0.5278404 0.5278404 0.5881667 :EIG00036: 0.7359128 0.7980485 0.8920902 0.8920902 0.9150240 :EIG00041: 1.2867526 1.3448719 1.3577803 1.3700188 1.3755090 :EIG00046: 1.3789968 1.3789968 1.4300648 1.4678042 1.4678042 :EIG00051: 1.5871159 1.5871159 1.6774462 1.7094610 1.8902750 :EIG00056: 1.9661838 ******************************************************** :KPT : NUMBER OF K-POINTS: 819 ------- FeSe.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00022: 22 0.082146 0.146865 2.00000000 :BAN00023: 23 0.100455 0.157839 2.00000000 :BAN00024: 24 0.121269 0.179326 2.00000000 :BAN00025: 25 0.156518 0.240048 2.00000000 :BAN00026: 26 0.201452 0.287702 2.00000000 :BAN00027: 27 0.222423 0.300158 2.00000000 :BAN00028: 28 0.224658 0.328545 2.00000000 :BAN00029: 29 0.268317 0.358335 1.92522383 :BAN00030: 30 0.268328 0.358335 1.86084952 :BAN00031: 31 0.305818 0.453925 0.11789087 :BAN00032: 32 0.306083 0.455159 0.09603579 :BAN00033: 33 0.392424 0.527840 0.00000000 :BAN00034: 34 0.392424 0.527840 0.00000000 :BAN00035: 35 0.588167 0.851687 0.00000000 :BAN00036: 36 0.695088 0.862317 0.00000000 :BAN00037: 37 0.771331 0.970667 0.00000000 Energy to separate low and high energystates: -0.08917 :NLDA : NUMBER OF ELECTRONS = 60.000 :FLDA : F E R M I - ENERGY = 0.82896 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 60.000 :FER : F E R M I - ENERGY = 0.42227 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.045165 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3851 6.4397 6.1761 0.0345 2.1286 4.3111 0.0000 1.3600 1.2272 1.2408 2.3482 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0624 -0.6213 6.0476 -3.5343 0.0564 -0.6158 0.0065 -0.7519 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3226 0.0523 0.3921 0.1026 6.1197 0.2525 0.0281 0.1454 :VZZ001: EFG INSIDE SPHERE 1 = 0.689988 UP TO R = 2.38000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.646933 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.4031 2.187410.0434 0.0107 0.7445 1.4429 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: 1.2991 -0.5905 0.0147 -0.6849 9.9819 -3.1211 0.0002 -2.7269 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.1040 0.0795 2.1726 0.0998 0.0615 0.2123 0.0105 0.2511 :VZZ002: EFG INSIDE SPHERE 2 = -4.190097 UP TO R = 2.11000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 60.000000 :SUM : SUM OF EIGENVALUES = -103.136870528 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 76.9921270722 = 26.1543792655 sum_i Sigma_oo(i)*n(i)/2= 81.7938050935 *n/2= 81.7901406498 :EORB -0.7052950489 ------- FeSe.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.460530610 Ry :2S 001: 2S -59.385493533 Ry :2PP001: 2P* -51.087568202 Ry :2P 001: 2P -50.170158090 Ry :3S 001: 3S -6.057410157 Ry 2.ATOM Se 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 1418.518 0.000 0.000 -1418.518 :1S 002: 1S -918.025194300 Ry :2S 002: 2S -117.290984652 Ry :2PP002: 2P* -105.138548894 Ry :2P 002: 2P -102.069171659 Ry :3S 002: 3S -14.904412131 Ry :3PP002: 3P* -10.749116385 Ry :3P 002: 3P -10.317569785 Ry ------- FeSe.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.823087 0.000000 14883.058301 14888.881388 :RTO002: 2 54.271075 0.000000 39112.288365 39166.559440 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 6.6157619 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0442323 :NTO002: TOTAL CHARGE IN SPHERE 2 = 31.6465351 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 120.00000 119.99730 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 6.6178220 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0450212 :OTO002: TOTAL CHARGE IN SPHERE 2 = 31.6460678 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 120.00000 120.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0006436 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0004182 :DIS : CHARGE DISTANCE ( 0.0006436 for atom 1 spin 1) 0.0005309 :BIG check (qbig,qrms,qtot) 0.215D-03 0.384D-03 0.531D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 8.77673 DISTAN 0.0000963 :CHARG: CLM CHARGE TOTAL 3.20592 DISTAN 0.0002335 :REDuction and DMIX in Broyd: 1.0989 0.2000 :INFO : Dynamic rescale 0.405D+01 :INFO : Number of Memory Steps 8 Skipping 343 :INFO : Reduction 0.9797 Expected 0.1199 Next 0.1113 All 1.0293 :INFO : Bounds 0.368D-01 0.200D+00 0.899D+00 0.368D-01 :DIRM : MEMORY 8/8 RESCALE 4.050 RED 0.980 PRED 0.120 NEXT 0.111 :INFO : DMIXM and Projections 0.368D-01 0.111D+00 :DIRP : |BROYD|= 0.235D-03 |PRATT|= 0.825D-04 ANGLE= 43.7 DEGREES :DIRB : |BROYD|= 0.709D-03 |PRATT|= 0.515D-03 ANGLE= 53.0 DEGREES MSEC1 MIXING SCHEME WITH 0.037 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 6.6178707 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0449753 :CTO002: TOTAL CHARGE IN SPHERE 2 = 31.6460894 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 120.00000 120.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14812.660123 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 370.174 0.000 0.000 370.174 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 0.000 370.174 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 370.174000000 partial forces ------- FeSe.scf0 -------- --------- :ITE868:868. ITERATION --------- :NATO : 2 INDEPENDEND AND 4 TOTAL ATOMS IN UNITCELL SUBSTANCE: FeSe LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.12881 7.12881 10.43450 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 530.28024 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 80 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.31324E+00 :EFG001: EFG = 0.41239 *10**21 V / m**2 V20 TOT/SRF= 0.35714 -0.05165 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.20620 0.00000 0.00000 -0.20620 0.00000 0.00000 0.00000 -0.20620 0.00000 0.00000 -0.20620 0.00000 0.00000 0.00000 0.41239 0.00000 0.00000 0.41239 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 Se VCOUL-ZERO = 0.13067E+00 :EFG002: EFG = -4.13626 *10**21 V / m**2 V20 TOT/SRF= -3.58210 0.01030 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 2.06813 0.00000 0.00000 2.06813 0.00000 0.00000 0.00000 2.06813 0.00000 0.00000 2.06813 0.00000 0.00000 0.00000 -4.13626 0.00000 0.00000 -4.13626 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 1788.637 0.000 0.000 1788.637 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.5519303E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.5519303E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4439045E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4439045E-03 :DEN : DENSITY INTEGRALS = -6223.966823 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.65972 0.65245 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.42747 -0.65972 -0.76775 v5,v5c,v5x 0.17316 0.65245 -0.47928 :VZERY:v0,v0c,v0x -0.69294 0.00000 -0.69294 v5,v5c,v5x -0.69294 0.00000 -0.69294 :VZERX:v0,v0c,v0x 0.07551 0.75341 -0.67790 v5,v5c,v5x 0.07551 0.75341 -0.67790 ------- FeSe.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5675 E(BOTTOM)= -3.605 E(TOP)= -3.530 LOCAL ORBITAL :E2_0001: E( 2)= 0.2350 E(BOTTOM)= -0.010 E(TOP)= 0.480 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Se :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= 0.3000 APW+lo :E2_0002: E( 2)= -3.1250 E(BOTTOM)= -3.160 E(TOP)= -3.090 LOCAL ORBITAL :E0_0002: E( 0)= -1.0100 E(BOTTOM)= -1.550 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 551LOs: 54 RKM= 7.99 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5712533 -3.5712533 -3.5627822 -3.5627822 -3.5590850 :EIG00006: -3.5572044 -3.1219449 -3.1218852 -3.1214318 -3.1214108 :EIG00011: -3.1210229 -3.1210229 -3.1209751 -3.1209751 -3.1203138 :EIG00016: -3.1202705 -0.6607007 -0.5693012 -0.0391667 0.0780945 :EIG00021: 0.0948502 0.0948502 0.1505307 0.1593329 0.1593329 :EIG00026: 0.2838906 0.2867563 0.3285567 0.3443991 0.3443991 :EIG00031: 0.3776384 0.4275805 0.5278417 0.5278417 0.5881706 :EIG00036: 0.7359186 0.7980481 0.8920957 0.8920957 0.9150228 :EIG00041: 1.2867599 1.3448793 1.3577872 1.3700241 1.3755144 :EIG00046: 1.3789981 1.3789981 1.4300671 1.4678097 1.4678097 :EIG00051: 1.5871218 1.5871218 1.6774433 1.7094627 1.8902749 :EIG00056: 1.9661899 ******************************************************** :KPT : NUMBER OF K-POINTS: 819 ------- FeSe.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00022: 22 0.082144 0.146871 2.00000000 :BAN00023: 23 0.100464 0.157848 2.00000000 :BAN00024: 24 0.121270 0.179328 2.00000000 :BAN00025: 25 0.156526 0.240051 2.00000000 :BAN00026: 26 0.201448 0.287688 2.00000000 :BAN00027: 27 0.222426 0.300150 2.00000000 :BAN00028: 28 0.224652 0.328557 2.00000000 :BAN00029: 29 0.268315 0.358330 1.92524015 :BAN00030: 30 0.268321 0.358330 1.86085916 :BAN00031: 31 0.305809 0.453929 0.11788205 :BAN00032: 32 0.306074 0.455162 0.09601865 :BAN00033: 33 0.392424 0.527842 0.00000000 :BAN00034: 34 0.392424 0.527842 0.00000000 :BAN00035: 35 0.588171 0.851690 0.00000000 :BAN00036: 36 0.695088 0.862321 0.00000000 :BAN00037: 37 0.771337 0.970672 0.00000000 Energy to separate low and high energystates: -0.08917 :NLDA : NUMBER OF ELECTRONS = 60.000 :FLDA : F E R M I - ENERGY = 0.82896 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 60.000 :FER : F E R M I - ENERGY = 0.42227 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.045220 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3851 6.4397 6.1762 0.0345 2.1286 4.3111 0.0000 1.3600 1.2271 1.2408 2.3483 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0624 -0.6213 6.0476 -3.5343 0.0564 -0.6158 0.0065 -0.7519 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3226 0.0523 0.3921 0.1026 6.1198 0.2525 0.0281 0.1454 :VZZ001: EFG INSIDE SPHERE 1 = 0.680751 UP TO R = 2.38000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.646891 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.4031 2.187310.0434 0.0107 0.7445 1.4428 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: 1.2991 -0.5905 0.0147 -0.6849 9.9819 -3.1211 0.0002 -2.7268 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.1040 0.0795 2.1726 0.0998 0.0615 0.2122 0.0105 0.2511 :VZZ002: EFG INSIDE SPHERE 2 = -4.189761 UP TO R = 2.11000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 60.000000 :SUM : SUM OF EIGENVALUES = -103.136535405 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 76.9921270722 = 26.1543792655 sum_i Sigma_oo(i)*n(i)/2= 81.7938050935 *n/2= 81.7901406498 :EORB -0.7052950489 ------- FeSe.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.460514433 Ry :2S 001: 2S -59.385481680 Ry :2PP001: 2P* -51.087555688 Ry :2P 001: 2P -50.170145640 Ry :3S 001: 3S -6.057410718 Ry 2.ATOM Se 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 1418.441 0.000 0.000 -1418.441 :1S 002: 1S -918.025181543 Ry :2S 002: 2S -117.290972120 Ry :2PP002: 2P* -105.138536420 Ry :2P 002: 2P -102.069159178 Ry :3S 002: 3S -14.904397222 Ry :3PP002: 3P* -10.749101496 Ry :3P 002: 3P -10.317554867 Ry ------- FeSe.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.823179 0.000000 14883.057716 14888.880895 :RTO002: 2 54.270876 0.000000 39112.288505 39166.559381 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 6.6157366 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0442870 :NTO002: TOTAL CHARGE IN SPHERE 2 = 31.6464930 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 120.00000 119.99730 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 6.6178707 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0449753 :OTO002: TOTAL CHARGE IN SPHERE 2 = 31.6460894 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 120.00000 120.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0006143 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0003614 :DIS : CHARGE DISTANCE ( 0.0006143 for atom 1 spin 1) 0.0004878 :BIG check (qbig,qrms,qtot) 0.205D-03 0.356D-03 0.488D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 8.77664 DISTAN 0.0000853 :CHARG: CLM CHARGE TOTAL 3.20592 DISTAN 0.0002177 :REDuction and DMIX in Broyd: 1.0990 0.2000 :INFO : Dynamic rescale 0.411D+01 :INFO : Number of Memory Steps 8 Skipping 344 :INFO : Reduction 0.9095 Expected 0.1113 Next 0.1007 All 0.9314 :INFO : Bounds 0.395D-01 0.200D+00 0.993D+00 0.395D-01 :DIRM : MEMORY 8/8 RESCALE 4.114 RED 0.910 PRED 0.111 NEXT 0.101 :INFO : DMIXM and Projections 0.395D-01 0.101D+00 :DIRP : |BROYD|= 0.629D-03 |PRATT|= 0.797D-04 ANGLE= 29.4 DEGREES :DIRB : |BROYD|= 0.262D-02 |PRATT|= 0.516D-03 ANGLE= 41.3 DEGREES MSEC1 MIXING SCHEME WITH 0.039 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 6.6180171 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0448327 :CTO002: TOTAL CHARGE IN SPHERE 2 = 31.6461587 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 120.00000 120.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14812.660136 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 370.196 0.000 0.000 370.196 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 0.000 370.196 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 370.196000000 partial forces ------- FeSe.scf0 -------- --------- :ITE869:869. ITERATION --------- :NATO : 2 INDEPENDEND AND 4 TOTAL ATOMS IN UNITCELL SUBSTANCE: FeSe LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.12881 7.12881 10.43450 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 530.28024 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 80 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.31323E+00 :EFG001: EFG = 0.44796 *10**21 V / m**2 V20 TOT/SRF= 0.38794 -0.05150 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.22398 0.00000 0.00000 -0.22398 0.00000 0.00000 0.00000 -0.22398 0.00000 0.00000 -0.22398 0.00000 0.00000 0.00000 0.44796 0.00000 0.00000 0.44796 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 Se VCOUL-ZERO = 0.13070E+00 :EFG002: EFG = -4.14580 *10**21 V / m**2 V20 TOT/SRF= -3.59037 0.01024 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 2.07290 0.00000 0.00000 2.07290 0.00000 0.00000 0.00000 2.07290 0.00000 0.00000 2.07290 0.00000 0.00000 0.00000 -4.14580 0.00000 0.00000 -4.14580 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 1788.361 0.000 0.000 1788.361 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.5518672E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.5518672E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4439810E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4439810E-03 :DEN : DENSITY INTEGRALS = -6223.969443 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.65970 0.65248 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.42747 -0.65970 -0.76777 v5,v5c,v5x 0.17320 0.65248 -0.47928 :VZERY:v0,v0c,v0x -0.69294 0.00000 -0.69294 v5,v5c,v5x -0.69294 0.00000 -0.69294 :VZERX:v0,v0c,v0x 0.07552 0.75345 -0.67793 v5,v5c,v5x 0.07552 0.75345 -0.67793 ------- FeSe.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5675 E(BOTTOM)= -3.605 E(TOP)= -3.530 LOCAL ORBITAL :E2_0001: E( 2)= 0.2350 E(BOTTOM)= -0.010 E(TOP)= 0.480 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Se :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= 0.3000 APW+lo :E2_0002: E( 2)= -3.1250 E(BOTTOM)= -3.160 E(TOP)= -3.090 LOCAL ORBITAL :E0_0002: E( 0)= -1.0100 E(BOTTOM)= -1.550 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 551LOs: 54 RKM= 7.99 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5712267 -3.5712267 -3.5627556 -3.5627556 -3.5592099 :EIG00006: -3.5573294 -3.1218954 -3.1218359 -3.1213818 -3.1213607 :EIG00011: -3.1209707 -3.1209707 -3.1209229 -3.1209229 -3.1202607 :EIG00016: -3.1202174 -0.6606767 -0.5692744 -0.0391519 0.0781303 :EIG00021: 0.0948281 0.0948281 0.1505656 0.1593344 0.1593344 :EIG00026: 0.2838126 0.2866951 0.3286000 0.3443600 0.3443600 :EIG00031: 0.3776805 0.4276050 0.5278309 0.5278309 0.5881840 :EIG00036: 0.7359395 0.7980314 0.8921184 0.8921184 0.9150044 :EIG00041: 1.2867766 1.3448940 1.3578068 1.3700383 1.3755305 :EIG00046: 1.3790045 1.3790045 1.4300724 1.4678235 1.4678235 :EIG00051: 1.5871383 1.5871383 1.6774406 1.7094624 1.8902837 :EIG00056: 1.9662095 ******************************************************** :KPT : NUMBER OF K-POINTS: 819 ------- FeSe.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00022: 22 0.082126 0.146888 2.00000000 :BAN00023: 23 0.100494 0.157879 2.00000000 :BAN00024: 24 0.121268 0.179323 2.00000000 :BAN00025: 25 0.156558 0.240058 2.00000000 :BAN00026: 26 0.201420 0.287608 2.00000000 :BAN00027: 27 0.222439 0.300101 2.00000000 :BAN00028: 28 0.224617 0.328600 2.00000000 :BAN00029: 29 0.268275 0.358296 1.92531361 :BAN00030: 30 0.268275 0.358296 1.86090088 :BAN00031: 31 0.305755 0.453929 0.11784683 :BAN00032: 32 0.306020 0.455162 0.09593868 :BAN00033: 33 0.392407 0.527831 0.00000000 :BAN00034: 34 0.392407 0.527831 0.00000000 :BAN00035: 35 0.588184 0.851694 0.00000000 :BAN00036: 36 0.695081 0.862333 0.00000000 :BAN00037: 37 0.771356 0.970687 0.00000000 Energy to separate low and high energystates: -0.08915 :NLDA : NUMBER OF ELECTRONS = 60.000 :FLDA : F E R M I - ENERGY = 0.82895 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 60.000 :FER : F E R M I - ENERGY = 0.42227 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.045476 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3851 6.4397 6.1764 0.0345 2.1286 4.3111 0.0000 1.3603 1.2267 1.2405 2.3489 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0624 -0.6213 6.0476 -3.5343 0.0564 -0.6157 0.0065 -0.7518 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3227 0.0523 0.3921 0.1026 6.1200 0.2525 0.0281 0.1454 :VZZ001: EFG INSIDE SPHERE 1 = 0.636631 UP TO R = 2.38000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.646721 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.4031 2.187210.0434 0.0107 0.7444 1.4427 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: 1.2991 -0.5904 0.0147 -0.6849 9.9819 -3.1211 0.0002 -2.7265 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.1040 0.0795 2.1724 0.0998 0.0615 0.2122 0.0105 0.2511 :VZZ002: EFG INSIDE SPHERE 2 = -4.187544 UP TO R = 2.11000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 60.000000 :SUM : SUM OF EIGENVALUES = -103.135824471 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 76.9921270722 = 26.1543792655 sum_i Sigma_oo(i)*n(i)/2= 81.7938050935 *n/2= 81.7901406498 :EORB -0.7052950489 ------- FeSe.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.460508933 Ry :2S 001: 2S -59.385484897 Ry :2PP001: 2P* -51.087557657 Ry :2P 001: 2P -50.170147731 Ry :3S 001: 3S -6.057434249 Ry 2.ATOM Se 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 1418.160 0.000 0.000 -1418.160 :1S 002: 1S -918.025121458 Ry :2S 002: 2S -117.290917593 Ry :2PP002: 2P* -105.138481201 Ry :2P 002: 2P -102.069104060 Ry :3S 002: 3S -14.904344912 Ry :3PP002: 3P* -10.749049254 Ry :3P 002: 3P -10.317502693 Ry ------- FeSe.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.823441 0.000000 14883.056843 14888.880284 :RTO002: 2 54.270181 0.000000 39112.288534 39166.558715 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 6.6155639 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0445429 :NTO002: TOTAL CHARGE IN SPHERE 2 = 31.6463235 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 120.00000 119.99730 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 6.6180171 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0448327 :OTO002: TOTAL CHARGE IN SPHERE 2 = 31.6461587 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 120.00000 120.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0004631 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0001510 :DIS : CHARGE DISTANCE ( 0.0004631 for atom 1 spin 1) 0.0003070 :BIG check (qbig,qrms,qtot) 0.154D-03 0.244D-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 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 8.77647 DISTAN 0.0000466 :CHARG: CLM CHARGE TOTAL 3.20592 DISTAN 0.0001402 :REDuction and DMIX in Broyd: 1.0994 0.2000 :INFO : Dynamic rescale 0.421D+01 :INFO : Number of Memory Steps 8 Skipping 345 :INFO : Reduction 0.5968 Expected 0.1007 Next 0.1563 All 0.6415 :INFO : Bounds 0.615D-01 0.200D+00 0.640D+00 0.615D-01 :DIRM : MEMORY 8/8 RESCALE 4.205 RED 0.597 PRED 0.101 NEXT 0.156 :INFO : DMIXM and Projections 0.615D-01 0.156D+00 :DIRP : |BROYD|= 0.927D-04 |PRATT|= 0.693D-04 ANGLE= 119.1 DEGREES :DIRB : |BROYD|= 0.220D-03 |PRATT|= 0.516D-03 ANGLE= 74.2 DEGREES MSEC1 MIXING SCHEME WITH 0.062 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 6.6180020 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0448473 :CTO002: TOTAL CHARGE IN SPHERE 2 = 31.6461517 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 120.00000 120.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14812.660199 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 370.201 0.000 0.000 370.201 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 370.201 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 370.201000000 partial forces ------- FeSe.scf0 -------- --------- :ITE870:870. ITERATION --------- :NATO : 2 INDEPENDEND AND 4 TOTAL ATOMS IN UNITCELL SUBSTANCE: FeSe LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.12881 7.12881 10.43450 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 530.28024 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 80 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.31323E+00 :EFG001: EFG = 0.44795 *10**21 V / m**2 V20 TOT/SRF= 0.38793 -0.05149 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.22397 0.00000 0.00000 -0.22397 0.00000 0.00000 0.00000 -0.22397 0.00000 0.00000 -0.22397 0.00000 0.00000 0.00000 0.44795 0.00000 0.00000 0.44795 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 Se VCOUL-ZERO = 0.13070E+00 :EFG002: EFG = -4.14516 *10**21 V / m**2 V20 TOT/SRF= -3.58981 0.01024 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 2.07258 0.00000 0.00000 2.07258 0.00000 0.00000 0.00000 2.07258 0.00000 0.00000 2.07258 0.00000 0.00000 0.00000 -4.14516 0.00000 0.00000 -4.14516 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 1788.319 0.000 0.000 1788.319 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.5518721E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.5518721E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4439747E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4439747E-03 :DEN : DENSITY INTEGRALS = -6223.968804 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.65969 0.65248 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.42746 -0.65969 -0.76777 v5,v5c,v5x 0.17319 0.65248 -0.47928 :VZERY:v0,v0c,v0x -0.69294 0.00000 -0.69294 v5,v5c,v5x -0.69294 0.00000 -0.69294 :VZERX:v0,v0c,v0x 0.07552 0.75345 -0.67793 v5,v5c,v5x 0.07552 0.75345 -0.67793 ------- FeSe.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5675 E(BOTTOM)= -3.605 E(TOP)= -3.530 LOCAL ORBITAL :E2_0001: E( 2)= 0.2350 E(BOTTOM)= -0.010 E(TOP)= 0.480 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Se :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= 0.3000 APW+lo :E2_0002: E( 2)= -3.1250 E(BOTTOM)= -3.160 E(TOP)= -3.090 LOCAL ORBITAL :E0_0002: E( 0)= -1.0100 E(BOTTOM)= -1.550 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 551LOs: 54 RKM= 7.99 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5712294 -3.5712294 -3.5627584 -3.5627584 -3.5592133 :EIG00006: -3.5573328 -3.1219009 -3.1218413 -3.1213873 -3.1213662 :EIG00011: -3.1209760 -3.1209760 -3.1209282 -3.1209282 -3.1202660 :EIG00016: -3.1202227 -0.6606789 -0.5692771 -0.0391532 0.0781296 :EIG00021: 0.0948267 0.0948267 0.1505653 0.1593326 0.1593326 :EIG00026: 0.2838106 0.2866927 0.3285985 0.3443581 0.3443581 :EIG00031: 0.3776786 0.4276025 0.5278277 0.5278277 0.5881832 :EIG00036: 0.7359385 0.7980288 0.8921179 0.8921179 0.9150023 :EIG00041: 1.2867730 1.3448904 1.3578043 1.3700360 1.3755289 :EIG00046: 1.3790052 1.3790052 1.4300715 1.4678209 1.4678209 :EIG00051: 1.5871357 1.5871357 1.6774424 1.7094611 1.8902851 :EIG00056: 1.9662077 ******************************************************** :KPT : NUMBER OF K-POINTS: 819 ------- FeSe.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00022: 22 0.082125 0.146887 2.00000000 :BAN00023: 23 0.100492 0.157879 2.00000000 :BAN00024: 24 0.121267 0.179322 2.00000000 :BAN00025: 25 0.156558 0.240057 2.00000000 :BAN00026: 26 0.201419 0.287606 2.00000000 :BAN00027: 27 0.222438 0.300099 2.00000000 :BAN00028: 28 0.224617 0.328599 2.00000000 :BAN00029: 29 0.268274 0.358294 1.92531340 :BAN00030: 30 0.268274 0.358294 1.86089916 :BAN00031: 31 0.305753 0.453926 0.11784839 :BAN00032: 32 0.306018 0.455159 0.09593905 :BAN00033: 33 0.392405 0.527828 0.00000000 :BAN00034: 34 0.392405 0.527828 0.00000000 :BAN00035: 35 0.588183 0.851693 0.00000000 :BAN00036: 36 0.695080 0.862331 0.00000000 :BAN00037: 37 0.771353 0.970686 0.00000000 Energy to separate low and high energystates: -0.08915 :NLDA : NUMBER OF ELECTRONS = 60.000 :FLDA : F E R M I - ENERGY = 0.82895 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 60.000 :FER : F E R M I - ENERGY = 0.42226 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.045471 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3851 6.4397 6.1764 0.0345 2.1286 4.3111 0.0000 1.3603 1.2267 1.2405 2.3489 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0624 -0.6213 6.0476 -3.5343 0.0564 -0.6157 0.0065 -0.7518 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3226 0.0523 0.3921 0.1026 6.1200 0.2525 0.0281 0.1454 :VZZ001: EFG INSIDE SPHERE 1 = 0.636442 UP TO R = 2.38000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.646730 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.4031 2.187210.0434 0.0107 0.7444 1.4427 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: 1.2991 -0.5904 0.0147 -0.6849 9.9819 -3.1211 0.0002 -2.7265 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.1040 0.0795 2.1725 0.0998 0.0615 0.2122 0.0105 0.2511 :VZZ002: EFG INSIDE SPHERE 2 = -4.187554 UP TO R = 2.11000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 60.000000 :SUM : SUM OF EIGENVALUES = -103.136013272 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 76.9921270722 = 26.1543792655 sum_i Sigma_oo(i)*n(i)/2= 81.7938050935 *n/2= 81.7901406498 :EORB -0.7052950489 ------- FeSe.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.460523355 Ry :2S 001: 2S -59.385496802 Ry :2PP001: 2P* -51.087569980 Ry :2P 001: 2P -50.170160013 Ry :3S 001: 3S -6.057437700 Ry 2.ATOM Se 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 1418.153 0.000 0.000 -1418.153 :1S 002: 1S -918.025126062 Ry :2S 002: 2S -117.290922390 Ry :2PP002: 2P* -105.138485946 Ry :2P 002: 2P -102.069108812 Ry :3S 002: 3S -14.904350381 Ry :3PP002: 3P* -10.749054710 Ry :3P 002: 3P -10.317508152 Ry ------- FeSe.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.823401 0.000000 14883.057161 14888.880562 :RTO002: 2 54.270231 0.000000 39112.288479 39166.558710 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 6.6155559 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0445378 :NTO002: TOTAL CHARGE IN SPHERE 2 = 31.6463325 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 120.00000 119.99730 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 6.6180020 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0448473 :OTO002: TOTAL CHARGE IN SPHERE 2 = 31.6461517 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 120.00000 120.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0004339 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0001648 :DIS : CHARGE DISTANCE ( 0.0004339 for atom 1 spin 1) 0.0002994 :BIG check (qbig,qrms,qtot) 0.145D-03 0.232D-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 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 8.77651 DISTAN 0.0000485 :CHARG: CLM CHARGE TOTAL 3.20592 DISTAN 0.0001377 :REDuction and DMIX in Broyd: 1.0994 0.2000 :INFO : Dynamic rescale 0.429D+01 :INFO : Number of Memory Steps 8 Skipping 346 :INFO : Reduction 1.0121 Expected 0.1563 Next 0.1381 All 0.9835 :INFO : Bounds 0.626D-01 0.200D+00 0.724D+00 0.626D-01 :DIRM : MEMORY 8/8 RESCALE 4.294 RED 1.012 PRED 0.156 NEXT 0.138 :INFO : DMIXM and Projections 0.626D-01 0.138D+00 :DIRP : |BROYD|= 0.909D-04 |PRATT|= 0.750D-04 ANGLE= 89.0 DEGREES :DIRB : |BROYD|= 0.522D-03 |PRATT|= 0.516D-03 ANGLE= 31.0 DEGREES MSEC1 MIXING SCHEME WITH 0.063 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 6.6179878 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0448615 :CTO002: TOTAL CHARGE IN SPHERE 2 = 31.6461446 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 120.00000 120.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14812.660197 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 370.166 0.000 0.000 370.166 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 0.000 370.166 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 370.166000000 partial forces ------- FeSe.scf0 -------- --------- :ITE871:871. ITERATION --------- :NATO : 2 INDEPENDEND AND 4 TOTAL ATOMS IN UNITCELL SUBSTANCE: FeSe LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.12881 7.12881 10.43450 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 530.28024 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 80 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.31325E+00 :EFG001: EFG = 0.45301 *10**21 V / m**2 V20 TOT/SRF= 0.39232 -0.05146 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.22651 0.00000 0.00000 -0.22651 0.00000 0.00000 0.00000 -0.22651 0.00000 0.00000 -0.22651 0.00000 0.00000 0.00000 0.45301 0.00000 0.00000 0.45301 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 Se VCOUL-ZERO = 0.13069E+00 :EFG002: EFG = -4.14523 *10**21 V / m**2 V20 TOT/SRF= -3.58987 0.01022 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 2.07261 0.00000 0.00000 2.07261 0.00000 0.00000 0.00000 2.07261 0.00000 0.00000 2.07261 0.00000 0.00000 0.00000 -4.14523 0.00000 0.00000 -4.14523 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 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 0.5518649E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.5518649E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4439854E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4439854E-03 :DEN : DENSITY INTEGRALS = -6223.967231 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.65966 0.65247 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.42744 -0.65966 -0.76777 v5,v5c,v5x 0.17318 0.65247 -0.47928 :VZERY:v0,v0c,v0x -0.69294 0.00000 -0.69294 v5,v5c,v5x -0.69294 0.00000 -0.69294 :VZERX:v0,v0c,v0x 0.07552 0.75345 -0.67793 v5,v5c,v5x 0.07552 0.75345 -0.67793 ------- FeSe.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5675 E(BOTTOM)= -3.605 E(TOP)= -3.530 LOCAL ORBITAL :E2_0001: E( 2)= 0.2350 E(BOTTOM)= -0.010 E(TOP)= 0.480 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Se :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= 0.3000 APW+lo :E2_0002: E( 2)= -3.1250 E(BOTTOM)= -3.160 E(TOP)= -3.090 LOCAL ORBITAL :E0_0002: E( 0)= -1.0100 E(BOTTOM)= -1.550 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 551LOs: 54 RKM= 7.99 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5712326 -3.5712326 -3.5627617 -3.5627617 -3.5592406 :EIG00006: -3.5573602 -3.1219104 -3.1218508 -3.1213968 -3.1213757 :EIG00011: -3.1209851 -3.1209851 -3.1209373 -3.1209373 -3.1202750 :EIG00016: -3.1202317 -0.6606804 -0.5692795 -0.0391544 0.0781331 :EIG00021: 0.0948201 0.0948201 0.1505696 0.1593288 0.1593288 :EIG00026: 0.2837940 0.2866773 0.3286011 0.3443475 0.3443475 :EIG00031: 0.3776800 0.4275989 0.5278179 0.5278179 0.5881831 :EIG00036: 0.7359390 0.7980210 0.8921198 0.8921198 0.9149953 :EIG00041: 1.2867669 1.3448851 1.3578010 1.3700323 1.3755273 :EIG00046: 1.3790081 1.3790081 1.4300703 1.4678163 1.4678163 :EIG00051: 1.5871311 1.5871311 1.6774440 1.7094580 1.8902875 :EIG00056: 1.9662058 ******************************************************** :KPT : NUMBER OF K-POINTS: 819 ------- FeSe.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00022: 22 0.082118 0.146885 2.00000000 :BAN00023: 23 0.100494 0.157883 2.00000000 :BAN00024: 24 0.121264 0.179318 2.00000000 :BAN00025: 25 0.156562 0.240056 2.00000000 :BAN00026: 26 0.201412 0.287590 2.00000000 :BAN00027: 27 0.222439 0.300085 2.00000000 :BAN00028: 28 0.224611 0.328601 2.00000000 :BAN00029: 29 0.268263 0.358285 1.92532402 :BAN00030: 30 0.268263 0.358285 1.86090135 :BAN00031: 31 0.305740 0.453919 0.11784679 :BAN00032: 32 0.306005 0.455153 0.09592784 :BAN00033: 33 0.392396 0.527818 0.00000000 :BAN00034: 34 0.392396 0.527818 0.00000000 :BAN00035: 35 0.588183 0.851691 0.00000000 :BAN00036: 36 0.695075 0.862329 0.00000000 :BAN00037: 37 0.771351 0.970684 0.00000000 Energy to separate low and high energystates: -0.08915 :NLDA : NUMBER OF ELECTRONS = 60.000 :FLDA : F E R M I - ENERGY = 0.82894 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 60.000 :FER : F E R M I - ENERGY = 0.42226 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.045496 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3851 6.4397 6.1765 0.0345 2.1286 4.3111 0.0000 1.3604 1.2266 1.2405 2.3490 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0624 -0.6213 6.0476 -3.5343 0.0564 -0.6157 0.0065 -0.7518 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3226 0.0523 0.3921 0.1026 6.1201 0.2525 0.0281 0.1454 :VZZ001: EFG INSIDE SPHERE 1 = 0.629417 UP TO R = 2.38000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.646727 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.4031 2.187210.0434 0.0107 0.7444 1.4427 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: 1.2991 -0.5904 0.0147 -0.6849 9.9819 -3.1211 0.0002 -2.7265 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.1040 0.0795 2.1725 0.0998 0.0615 0.2122 0.0105 0.2511 :VZZ002: EFG INSIDE SPHERE 2 = -4.187324 UP TO R = 2.11000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 60.000000 :SUM : SUM OF EIGENVALUES = -103.136449921 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 76.9921270722 = 26.1543792655 sum_i Sigma_oo(i)*n(i)/2= 81.7938050935 *n/2= 81.7901406498 :EORB -0.7052950489 ------- FeSe.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.460560570 Ry :2S 001: 2S -59.385529181 Ry :2PP001: 2P* -51.087603248 Ry :2P 001: 2P -50.170193196 Ry :3S 001: 3S -6.057450213 Ry 2.ATOM Se 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 1418.062 0.000 0.000 -1418.062 :1S 002: 1S -918.025139631 Ry :2S 002: 2S -117.290935403 Ry :2PP002: 2P* -105.138499115 Ry :2P 002: 2P -102.069121958 Ry :3S 002: 3S -14.904359866 Ry :3PP002: 3P* -10.749064158 Ry :3P 002: 3P -10.317517514 Ry ------- FeSe.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.823329 0.000000 14883.057615 14888.880944 :RTO002: 2 54.270245 0.000000 39112.288545 39166.558790 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 6.6155108 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0445631 :NTO002: TOTAL CHARGE IN SPHERE 2 = 31.6463298 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 120.00000 119.99730 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 6.6179878 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0448615 :OTO002: TOTAL CHARGE IN SPHERE 2 = 31.6461446 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 120.00000 120.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0003478 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0001659 :DIS : CHARGE DISTANCE ( 0.0003478 for atom 1 spin 1) 0.0002569 :BIG check (qbig,qrms,qtot) 0.116D-03 0.193D-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 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 8.77654 DISTAN 0.0000468 :CHARG: CLM CHARGE TOTAL 3.20592 DISTAN 0.0001200 :REDuction and DMIX in Broyd: 1.0995 0.2000 :INFO : Dynamic rescale 0.483D+01 :INFO : Number of Memory Steps 8 Skipping 347 :INFO : Reduction 0.9194 Expected 0.1381 Next 0.1318 All 0.8737 :INFO : Bounds 0.716D-01 0.200D+00 0.759D+00 0.716D-01 :DIRM : MEMORY 8/8 RESCALE 4.827 RED 0.919 PRED 0.138 NEXT 0.132 :INFO : DMIXM and Projections 0.716D-01 0.132D+00 :DIRP : |BROYD|= 0.940D-03 |PRATT|= 0.931D-04 ANGLE= 26.6 DEGREES :DIRB : |BROYD|= 0.342D-02 |PRATT|= 0.518D-03 ANGLE= 34.3 DEGREES MSEC1 MIXING SCHEME WITH 0.072 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 6.6181182 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0447313 :CTO002: TOTAL CHARGE IN SPHERE 2 = 31.6462096 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 120.00000 120.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14812.660203 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 370.059 0.000 0.000 370.059 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 0.000 370.059 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 370.059000000 partial forces ------- FeSe.scf0 -------- --------- :ITE872:872. ITERATION --------- :NATO : 2 INDEPENDEND AND 4 TOTAL ATOMS IN UNITCELL SUBSTANCE: FeSe LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.12881 7.12881 10.43450 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 530.28024 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 80 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.31325E+00 :EFG001: EFG = 0.49693 *10**21 V / m**2 V20 TOT/SRF= 0.43035 -0.05126 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.24846 0.00000 0.00000 -0.24846 0.00000 0.00000 0.00000 -0.24846 0.00000 0.00000 -0.24846 0.00000 0.00000 0.00000 0.49693 0.00000 0.00000 0.49693 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 Se VCOUL-ZERO = 0.13072E+00 :EFG002: EFG = -4.15578 *10**21 V / m**2 V20 TOT/SRF= -3.59902 0.01015 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 2.07789 0.00000 0.00000 2.07789 0.00000 0.00000 0.00000 2.07789 0.00000 0.00000 2.07789 0.00000 0.00000 0.00000 -4.15578 0.00000 0.00000 -4.15578 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 1787.443 0.000 0.000 1787.443 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.5517416E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.5517416E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4441141E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4441141E-03 :DEN : DENSITY INTEGRALS = -6223.967377 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.65960 0.65248 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.42739 -0.65960 -0.76780 v5,v5c,v5x 0.17320 0.65248 -0.47928 :VZERY:v0,v0c,v0x -0.69294 0.00000 -0.69294 v5,v5c,v5x -0.69294 0.00000 -0.69294 :VZERX:v0,v0c,v0x 0.07553 0.75349 -0.67796 v5,v5c,v5x 0.07553 0.75349 -0.67796 ------- FeSe.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5675 E(BOTTOM)= -3.605 E(TOP)= -3.530 LOCAL ORBITAL :E2_0001: E( 2)= 0.2350 E(BOTTOM)= -0.010 E(TOP)= 0.480 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Se :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= 0.3000 APW+lo :E2_0002: E( 2)= -3.1250 E(BOTTOM)= -3.160 E(TOP)= -3.090 LOCAL ORBITAL :E0_0002: E( 0)= -1.0100 E(BOTTOM)= -1.550 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 551LOs: 54 RKM= 7.99 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5712076 -3.5712076 -3.5627369 -3.5627369 -3.5594093 :EIG00006: -3.5575291 -3.1218755 -3.1218160 -3.1213612 -3.1213402 :EIG00011: -3.1209474 -3.1209474 -3.1208997 -3.1208997 -3.1202367 :EIG00016: -3.1201934 -0.6606560 -0.5692532 -0.0391409 0.0781760 :EIG00021: 0.0947888 0.0947888 0.1506137 0.1593261 0.1593261 :EIG00026: 0.2836906 0.2865924 0.3286516 0.3442921 0.3442921 :EIG00031: 0.3777276 0.4276182 0.5277936 0.5277936 0.5881971 :EIG00036: 0.7359612 0.7979957 0.8921457 0.8921457 0.9149696 :EIG00041: 1.2867775 1.3448975 1.3578180 1.3700418 1.3755424 :EIG00046: 1.3790188 1.3790188 1.4300745 1.4678243 1.4678243 :EIG00051: 1.5871405 1.5871405 1.6774365 1.7094542 1.8902936 :EIG00056: 1.9662231 ******************************************************** :KPT : NUMBER OF K-POINTS: 819 ------- FeSe.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00022: 22 0.082091 0.146902 2.00000000 :BAN00023: 23 0.100505 0.157922 2.00000000 :BAN00024: 24 0.121258 0.179309 2.00000000 :BAN00025: 25 0.156602 0.240062 2.00000000 :BAN00026: 26 0.201373 0.287484 2.00000000 :BAN00027: 27 0.222453 0.300014 2.00000000 :BAN00028: 28 0.224565 0.328652 2.00000000 :BAN00029: 29 0.268202 0.358237 1.92541720 :BAN00030: 30 0.268202 0.358237 1.86094911 :BAN00031: 31 0.305665 0.453910 0.11780650 :BAN00032: 32 0.305929 0.455143 0.09582718 :BAN00033: 33 0.392368 0.527794 0.00000000 :BAN00034: 34 0.392368 0.527794 0.00000000 :BAN00035: 35 0.588197 0.851695 0.00000000 :BAN00036: 36 0.695059 0.862337 0.00000000 :BAN00037: 37 0.771367 0.970699 0.00000000 Energy to separate low and high energystates: -0.08914 :NLDA : NUMBER OF ELECTRONS = 60.000 :FLDA : F E R M I - ENERGY = 0.82892 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 60.000 :FER : F E R M I - ENERGY = 0.42224 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.045797 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3851 6.4397 6.1768 0.0345 2.1286 4.3111 0.0000 1.3608 1.2260 1.2401 2.3498 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0624 -0.6213 6.0476 -3.5344 0.0564 -0.6157 0.0065 -0.7518 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3227 0.0523 0.3921 0.1026 6.1204 0.2525 0.0281 0.1454 :VZZ001: EFG INSIDE SPHERE 1 = 0.572992 UP TO R = 2.38000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.646545 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.4031 2.187010.0434 0.0107 0.7444 1.4426 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: 1.2991 -0.5904 0.0147 -0.6849 9.9819 -3.1210 0.0002 -2.7262 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.1040 0.0795 2.1723 0.0998 0.0615 0.2122 0.0105 0.2511 :VZZ002: EFG INSIDE SPHERE 2 = -4.185089 UP TO R = 2.11000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 60.000000 :SUM : SUM OF EIGENVALUES = -103.136358976 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 76.9921270722 = 26.1543792655 sum_i Sigma_oo(i)*n(i)/2= 81.7938050935 *n/2= 81.7901406498 :EORB -0.7052950489 ------- FeSe.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.460606516 Ry :2S 001: 2S -59.385578568 Ry :2PP001: 2P* -51.087652532 Ry :2P 001: 2P -50.170242492 Ry :3S 001: 3S -6.057491212 Ry 2.ATOM Se 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 1417.575 0.000 0.000 -1417.575 :1S 002: 1S -918.025111640 Ry :2S 002: 2S -117.290909845 Ry :2PP002: 2P* -105.138473624 Ry :2P 002: 2P -102.069096462 Ry :3S 002: 3S -14.904322668 Ry :3PP002: 3P* -10.749026952 Ry :3P 002: 3P -10.317480094 Ry ------- FeSe.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.823507 0.000000 14883.056732 14888.880239 :RTO002: 2 54.269484 0.000000 39112.289006 39166.558491 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 6.6152747 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0448638 :NTO002: TOTAL CHARGE IN SPHERE 2 = 31.6461473 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 120.00000 119.99730 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 6.6181182 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0447313 :OTO002: TOTAL CHARGE IN SPHERE 2 = 31.6462096 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 120.00000 120.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0002131 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000605 :DIS : CHARGE DISTANCE ( 0.0002131 for atom 1 spin 1) 0.0001368 :BIG check (qbig,qrms,qtot) 0.710D-04 0.111D-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 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 8.77626 DISTAN 0.0000182 :CHARG: CLM CHARGE TOTAL 3.20592 DISTAN 0.0000299 :REDuction and DMIX in Broyd: 1.0997 0.2000 :INFO : Dynamic rescale 0.482D+01 :INFO : Number of Memory Steps 8 Skipping 348 :INFO : Reduction 0.3270 Expected 0.1318 Next 0.4843 All 0.2551 :INFO : Bounds 0.143D+00 0.200D+00 0.206D+00 0.143D+00 :DIRM : MEMORY 8/8 RESCALE 4.823 RED 0.327 PRED 0.132 NEXT 0.484 :INFO : DMIXM and Projections 0.143D+00 0.484D+00 :DIRP : |BROYD|= 0.130D-03 |PRATT|= 0.725D-04 ANGLE= 25.8 DEGREES :DIRB : |BROYD|= 0.421D-03 |PRATT|= 0.264D-03 ANGLE= 32.0 DEGREES MSEC1 MIXING SCHEME WITH 0.143 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 6.6180830 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0447577 :CTO002: TOTAL CHARGE IN SPHERE 2 = 31.6462008 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 120.00000 120.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14812.660278 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 369.868 0.000 0.000 369.868 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 0.000 369.868 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 369.868000000 partial forces ------- FeSe.scf0 -------- --------- :ITE873:873. ITERATION --------- :NATO : 2 INDEPENDEND AND 4 TOTAL ATOMS IN UNITCELL SUBSTANCE: FeSe LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.12881 7.12881 10.43450 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 530.28024 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 80 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.31325E+00 :EFG001: EFG = 0.49501 *10**21 V / m**2 V20 TOT/SRF= 0.42869 -0.05127 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.24750 0.00000 0.00000 -0.24750 0.00000 0.00000 0.00000 -0.24750 0.00000 0.00000 -0.24750 0.00000 0.00000 0.00000 0.49501 0.00000 0.00000 0.49501 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 Se VCOUL-ZERO = 0.13072E+00 :EFG002: EFG = -4.15502 *10**21 V / m**2 V20 TOT/SRF= -3.59835 0.01016 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 2.07751 0.00000 0.00000 2.07751 0.00000 0.00000 0.00000 2.07751 0.00000 0.00000 2.07751 0.00000 0.00000 0.00000 -4.15502 0.00000 0.00000 -4.15502 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 1787.541 0.000 0.000 1787.541 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.5517252E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.5517252E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4441306E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4441306E-03 :DEN : DENSITY INTEGRALS = -6223.966684 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.65958 0.65248 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.42738 -0.65958 -0.76780 v5,v5c,v5x 0.17320 0.65248 -0.47928 :VZERY:v0,v0c,v0x -0.69294 0.00000 -0.69294 v5,v5c,v5x -0.69294 0.00000 -0.69294 :VZERX:v0,v0c,v0x 0.07553 0.75349 -0.67796 v5,v5c,v5x 0.07553 0.75349 -0.67796 ------- FeSe.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5675 E(BOTTOM)= -3.605 E(TOP)= -3.530 LOCAL ORBITAL :E2_0001: E( 2)= 0.2350 E(BOTTOM)= -0.010 E(TOP)= 0.480 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Se :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= 0.3000 APW+lo :E2_0002: E( 2)= -3.1250 E(BOTTOM)= -3.160 E(TOP)= -3.090 LOCAL ORBITAL :E0_0002: E( 0)= -1.0100 E(BOTTOM)= -1.550 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 551LOs: 54 RKM= 7.99 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5712100 -3.5712100 -3.5627393 -3.5627393 -3.5594075 :EIG00006: -3.5575273 -3.1218827 -3.1218232 -3.1213685 -3.1213474 :EIG00011: -3.1209551 -3.1209551 -3.1209073 -3.1209073 -3.1202445 :EIG00016: -3.1202012 -0.6606594 -0.5692570 -0.0391437 0.0781734 :EIG00021: 0.0947880 0.0947880 0.1506120 0.1593240 0.1593240 :EIG00026: 0.2836923 0.2865928 0.3286494 0.3442917 0.3442917 :EIG00031: 0.3777251 0.4276142 0.5277913 0.5277913 0.5881944 :EIG00036: 0.7359583 0.7979950 0.8921431 0.8921431 0.9149692 :EIG00041: 1.2867747 1.3448957 1.3578145 1.3700386 1.3755397 :EIG00046: 1.3790173 1.3790173 1.4300725 1.4678210 1.4678210 :EIG00051: 1.5871365 1.5871365 1.6774330 1.7094523 1.8902896 :EIG00056: 1.9662199 ******************************************************** :KPT : NUMBER OF K-POINTS: 819 ------- FeSe.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00022: 22 0.082090 0.146900 2.00000000 :BAN00023: 23 0.100504 0.157921 2.00000000 :BAN00024: 24 0.121256 0.179307 2.00000000 :BAN00025: 25 0.156600 0.240061 2.00000000 :BAN00026: 26 0.201373 0.287486 2.00000000 :BAN00027: 27 0.222452 0.300014 2.00000000 :BAN00028: 28 0.224565 0.328649 2.00000000 :BAN00029: 29 0.268202 0.358236 1.92541561 :BAN00030: 30 0.268202 0.358236 1.86094663 :BAN00031: 31 0.305665 0.453908 0.11780801 :BAN00032: 32 0.305930 0.455141 0.09582975 :BAN00033: 33 0.392367 0.527791 0.00000000 :BAN00034: 34 0.392367 0.527791 0.00000000 :BAN00035: 35 0.588194 0.851693 0.00000000 :BAN00036: 36 0.695056 0.862334 0.00000000 :BAN00037: 37 0.771364 0.970696 0.00000000 Energy to separate low and high energystates: -0.08914 :NLDA : NUMBER OF ELECTRONS = 60.000 :FLDA : F E R M I - ENERGY = 0.82891 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 60.000 :FER : F E R M I - ENERGY = 0.42228 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.044960 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3851 6.4397 6.1759 0.0345 2.1286 4.3111 0.0000 1.3640 1.2229 1.2407 2.3483 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0624 -0.6213 6.0476 -3.5344 0.0564 -0.6157 0.0065 -0.7518 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3227 0.0522 0.3921 0.1027 6.1194 0.2524 0.0281 0.1457 :VZZ001: EFG INSIDE SPHERE 1 = 0.419794 UP TO R = 2.38000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.647109 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.4031 2.187610.0433 0.0107 0.7446 1.4430 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: 1.2991 -0.5904 0.0147 -0.6849 9.9819 -3.1211 0.0002 -2.7262 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.1040 0.0797 2.1729 0.0999 0.0615 0.2126 0.0105 0.2512 :VZZ002: EFG INSIDE SPHERE 2 = -4.195336 UP TO R = 2.11000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 60.000000 :SUM : SUM OF EIGENVALUES = -103.135420408 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 76.9830719214 = 26.1532874806 sum_i Sigma_oo(i)*n(i)/2= 81.7868815631 *n/2= 81.7988036531 :EORB -0.707899569748 ------- FeSe.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.460614654 Ry :2S 001: 2S -59.385586733 Ry :2PP001: 2P* -51.087660806 Ry :2P 001: 2P -50.170250753 Ry :3S 001: 3S -6.057492556 Ry 2.ATOM Se 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 1417.659 0.000 0.000 -1417.659 :1S 002: 1S -918.025121434 Ry :2S 002: 2S -117.290918968 Ry :2PP002: 2P* -105.138482861 Ry :2P 002: 2P -102.069105682 Ry :3S 002: 3S -14.904330336 Ry :3PP002: 3P* -10.749034604 Ry :3P 002: 3P -10.317487714 Ry ------- FeSe.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.823661 0.000000 14883.056641 14888.880302 :RTO002: 2 54.269587 0.000000 39112.289046 39166.558633 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 6.6158203 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0440269 :NTO002: TOTAL CHARGE IN SPHERE 2 = 31.6467114 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 120.00000 119.99730 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 6.6180830 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0447577 :OTO002: TOTAL CHARGE IN SPHERE 2 = 31.6462008 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 120.00000 120.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0005711 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0004552 :DIS : CHARGE DISTANCE ( 0.0005711 for atom 1 spin 1) 0.0005132 :BIG check (qbig,qrms,qtot) 0.190D-03 0.365D-03 0.513D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 8.77622 DISTAN 0.0001097 :CHARG: CLM CHARGE TOTAL 3.20592 DISTAN 0.0002312 :REDuction and DMIX in Broyd: 1.0990 0.2000 :INFO : Dynamic rescale 0.491D+01 :INFO : Number of Memory Steps 8 Skipping 349 :INFO : Reduction 6.9267 Expected 0.4843 Next 0.0688 All 7.6093 :INFO : Bounds 0.716D-01 0.200D+00 0.145D+01 0.716D-01 :DIRM : MEMORY 8/8 RESCALE 4.912 RED 6.927 PRED 0.484 NEXT 0.069 :INFO : DMIXM and Projections 0.716D-01 0.688D-01 :DIRP : |BROYD|= 0.969D-04 |PRATT|= 0.222D-03 ANGLE= 109.6 DEGREES :DIRB : |BROYD|= 0.248D-03 |PRATT|= 0.101D-02 ANGLE= 105.2 DEGREES MSEC1 MIXING SCHEME WITH 0.072 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 6.6180782 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0447653 :CTO002: TOTAL CHARGE IN SPHERE 2 = 31.6461956 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 120.00000 120.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14812.661729 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 369.882 0.000 0.000 369.882 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 369.882 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 369.882000000 partial forces ------- FeSe.scf0 -------- --------- :ITE874:874. ITERATION --------- :NATO : 2 INDEPENDEND AND 4 TOTAL ATOMS IN UNITCELL SUBSTANCE: FeSe LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.12881 7.12881 10.43450 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 530.28024 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 80 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.31326E+00 :EFG001: EFG = 0.49528 *10**21 V / m**2 V20 TOT/SRF= 0.42892 -0.05126 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.24764 0.00000 0.00000 -0.24764 0.00000 0.00000 0.00000 -0.24764 0.00000 0.00000 -0.24764 0.00000 0.00000 0.00000 0.49528 0.00000 0.00000 0.49528 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 Se VCOUL-ZERO = 0.13072E+00 :EFG002: EFG = -4.15471 *10**21 V / m**2 V20 TOT/SRF= -3.59808 0.01016 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 2.07735 0.00000 0.00000 2.07735 0.00000 0.00000 0.00000 2.07735 0.00000 0.00000 2.07735 0.00000 0.00000 0.00000 -4.15471 0.00000 0.00000 -4.15471 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 1787.458 0.000 0.000 1787.458 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.5517320E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.5517320E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4441256E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4441256E-03 :DEN : DENSITY INTEGRALS = -6223.965756 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.65958 0.65247 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.42737 -0.65958 -0.76780 v5,v5c,v5x 0.17319 0.65247 -0.47928 :VZERY:v0,v0c,v0x -0.69294 0.00000 -0.69294 v5,v5c,v5x -0.69294 0.00000 -0.69294 :VZERX:v0,v0c,v0x 0.07553 0.75349 -0.67796 v5,v5c,v5x 0.07553 0.75349 -0.67796 ------- FeSe.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5675 E(BOTTOM)= -3.605 E(TOP)= -3.530 LOCAL ORBITAL :E2_0001: E( 2)= 0.2350 E(BOTTOM)= -0.010 E(TOP)= 0.480 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Se :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= 0.3000 APW+lo :E2_0002: E( 2)= -3.1250 E(BOTTOM)= -3.160 E(TOP)= -3.090 LOCAL ORBITAL :E0_0002: E( 0)= -1.0100 E(BOTTOM)= -1.550 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 551LOs: 54 RKM= 7.99 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5712164 -3.5712164 -3.5627458 -3.5627458 -3.5594149 :EIG00006: -3.5575347 -3.1218884 -3.1218289 -3.1213742 -3.1213532 :EIG00011: -3.1209607 -3.1209607 -3.1209129 -3.1209129 -3.1202501 :EIG00016: -3.1202068 -0.6606609 -0.5692589 -0.0391449 0.0781716 :EIG00021: 0.0947853 0.0947853 0.1506092 0.1593221 0.1593221 :EIG00026: 0.2836871 0.2865878 0.3286447 0.3442874 0.3442874 :EIG00031: 0.3777199 0.4276117 0.5277870 0.5277870 0.5881940 :EIG00036: 0.7359565 0.7979920 0.8921427 0.8921427 0.9149671 :EIG00041: 1.2867712 1.3448925 1.3578125 1.3700364 1.3755384 :EIG00046: 1.3790180 1.3790180 1.4300721 1.4678188 1.4678188 :EIG00051: 1.5871342 1.5871342 1.6774348 1.7094510 1.8902911 :EIG00056: 1.9662176 ******************************************************** :KPT : NUMBER OF K-POINTS: 819 ------- FeSe.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00022: 22 0.082087 0.146898 2.00000000 :BAN00023: 23 0.100501 0.157918 2.00000000 :BAN00024: 24 0.121254 0.179305 2.00000000 :BAN00025: 25 0.156597 0.240057 2.00000000 :BAN00026: 26 0.201369 0.287481 2.00000000 :BAN00027: 27 0.222450 0.300009 2.00000000 :BAN00028: 28 0.224563 0.328645 2.00000000 :BAN00029: 29 0.268198 0.358233 1.92541439 :BAN00030: 30 0.268198 0.358233 1.86094801 :BAN00031: 31 0.305660 0.453904 0.11780875 :BAN00032: 32 0.305924 0.455137 0.09582885 :BAN00033: 33 0.392362 0.527787 0.00000000 :BAN00034: 34 0.392362 0.527787 0.00000000 :BAN00035: 35 0.588194 0.851692 0.00000000 :BAN00036: 36 0.695054 0.862332 0.00000000 :BAN00037: 37 0.771361 0.970695 0.00000000 Energy to separate low and high energystates: -0.08914 :NLDA : NUMBER OF ELECTRONS = 60.000 :FLDA : F E R M I - ENERGY = 0.82891 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 60.000 :FER : F E R M I - ENERGY = 0.42227 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.044974 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3851 6.4397 6.1759 0.0345 2.1286 4.3111 0.0000 1.3640 1.2229 1.2407 2.3483 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0624 -0.6213 6.0476 -3.5344 0.0564 -0.6157 0.0065 -0.7518 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3227 0.0522 0.3921 0.1027 6.1195 0.2524 0.0281 0.1457 :VZZ001: EFG INSIDE SPHERE 1 = 0.419496 UP TO R = 2.38000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.647108 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.4031 2.187610.0433 0.0107 0.7446 1.4430 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: 1.2991 -0.5904 0.0147 -0.6849 9.9819 -3.1211 0.0002 -2.7262 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.1040 0.0797 2.1729 0.0999 0.0615 0.2125 0.0105 0.2512 :VZZ002: EFG INSIDE SPHERE 2 = -4.195233 UP TO R = 2.11000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 60.000000 :SUM : SUM OF EIGENVALUES = -103.135692983 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 76.9830719214 = 26.1532874806 sum_i Sigma_oo(i)*n(i)/2= 81.7868815631 *n/2= 81.7988036531 :EORB -0.707899569748 ------- FeSe.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.460635785 Ry :2S 001: 2S -59.385604764 Ry :2PP001: 2P* -51.087679367 Ry :2P 001: 2P -50.170269263 Ry :3S 001: 3S -6.057499973 Ry 2.ATOM Se 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 1417.621 0.000 0.000 -1417.621 :1S 002: 1S -918.025129842 Ry :2S 002: 2S -117.290926660 Ry :2PP002: 2P* -105.138490690 Ry :2P 002: 2P -102.069113492 Ry :3S 002: 3S -14.904336119 Ry :3PP002: 3P* -10.749040371 Ry :3P 002: 3P -10.317493437 Ry ------- FeSe.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.823626 0.000000 14883.056971 14888.880597 :RTO002: 2 54.269626 0.000000 39112.289083 39166.558709 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 6.6157932 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0440410 :NTO002: TOTAL CHARGE IN SPHERE 2 = 31.6467108 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 120.00000 119.99730 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 6.6180782 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0447653 :OTO002: TOTAL CHARGE IN SPHERE 2 = 31.6461956 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 120.00000 120.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0005492 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0004581 :DIS : CHARGE DISTANCE ( 0.0005492 for atom 1 spin 1) 0.0005037 :BIG check (qbig,qrms,qtot) 0.183D-03 0.358D-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 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 8.77626 DISTAN 0.0001112 :CHARG: CLM CHARGE TOTAL 3.20592 DISTAN 0.0002306 :REDuction and DMIX in Broyd: 1.0990 0.2000 :INFO : Dynamic rescale 0.487D+01 :INFO : Number of Memory Steps 8 Skipping 350 :INFO : Reduction 1.0059 Expected 0.0688 Next 0.0724 All 0.9985 :INFO : Bounds 0.717D-01 0.200D+00 0.138D+01 0.717D-01 :DIRM : MEMORY 8/8 RESCALE 4.872 RED 1.006 PRED 0.069 NEXT 0.072 :INFO : DMIXM and Projections 0.717D-01 0.724D-01 :DIRP : |BROYD|= 0.876D-04 |PRATT|= 0.224D-03 ANGLE= 93.9 DEGREES :DIRB : |BROYD|= 0.251D-03 |PRATT|= 0.101D-02 ANGLE= 90.9 DEGREES MSEC1 MIXING SCHEME WITH 0.072 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 6.6180617 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0447787 :CTO002: TOTAL CHARGE IN SPHERE 2 = 31.6461904 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 120.00000 120.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14812.661732 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 369.837 0.000 0.000 369.837 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 369.837 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 369.837000000 partial forces ------- FeSe.scf0 -------- --------- :ITE875:875. ITERATION --------- :NATO : 2 INDEPENDEND AND 4 TOTAL ATOMS IN UNITCELL SUBSTANCE: FeSe LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.12881 7.12881 10.43450 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 530.28024 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 80 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.31326E+00 :EFG001: EFG = 0.49517 *10**21 V / m**2 V20 TOT/SRF= 0.42883 -0.05126 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.24759 0.00000 0.00000 -0.24759 0.00000 0.00000 0.00000 -0.24759 0.00000 0.00000 -0.24759 0.00000 0.00000 0.00000 0.49517 0.00000 0.00000 0.49517 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 Se VCOUL-ZERO = 0.13071E+00 :EFG002: EFG = -4.15450 *10**21 V / m**2 V20 TOT/SRF= -3.59790 0.01016 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 2.07725 0.00000 0.00000 2.07725 0.00000 0.00000 0.00000 2.07725 0.00000 0.00000 2.07725 0.00000 0.00000 0.00000 -4.15450 0.00000 0.00000 -4.15450 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 1787.459 0.000 0.000 1787.459 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.5517249E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.5517249E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4441438E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4441438E-03 :DEN : DENSITY INTEGRALS = -6223.965119 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.65957 0.65247 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.42736 -0.65957 -0.76780 v5,v5c,v5x 0.17319 0.65247 -0.47928 :VZERY:v0,v0c,v0x -0.69294 0.00000 -0.69294 v5,v5c,v5x -0.69294 0.00000 -0.69294 :VZERX:v0,v0c,v0x 0.07553 0.75349 -0.67796 v5,v5c,v5x 0.07553 0.75349 -0.67796 ------- FeSe.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5675 E(BOTTOM)= -3.605 E(TOP)= -3.530 LOCAL ORBITAL :E2_0001: E( 2)= 0.2350 E(BOTTOM)= -0.010 E(TOP)= 0.480 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Se :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= 0.3000 APW+lo :E2_0002: E( 2)= -3.1250 E(BOTTOM)= -3.160 E(TOP)= -3.090 LOCAL ORBITAL :E0_0002: E( 0)= -1.0100 E(BOTTOM)= -1.550 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 551LOs: 54 RKM= 7.99 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5712162 -3.5712162 -3.5627457 -3.5627457 -3.5594169 :EIG00006: -3.5575368 -3.1218949 -3.1218354 -3.1213808 -3.1213597 :EIG00011: -3.1209675 -3.1209675 -3.1209198 -3.1209198 -3.1202570 :EIG00016: -3.1202137 -0.6606625 -0.5692609 -0.0391461 0.0781718 :EIG00021: 0.0947847 0.0947847 0.1506104 0.1593210 0.1593210 :EIG00026: 0.2836864 0.2865865 0.3286457 0.3442867 0.3442867 :EIG00031: 0.3777205 0.4276093 0.5277851 0.5277851 0.5881929 :EIG00036: 0.7359558 0.7979913 0.8921420 0.8921420 0.9149666 :EIG00041: 1.2867694 1.3448916 1.3578105 1.3700346 1.3755374 :EIG00046: 1.3790182 1.3790182 1.4300711 1.4678167 1.4678167 :EIG00051: 1.5871316 1.5871316 1.6774327 1.7094501 1.8902888 :EIG00056: 1.9662162 ******************************************************** :KPT : NUMBER OF K-POINTS: 819 ------- FeSe.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00022: 22 0.082086 0.146897 2.00000000 :BAN00023: 23 0.100501 0.157919 2.00000000 :BAN00024: 24 0.121254 0.179304 2.00000000 :BAN00025: 25 0.156598 0.240058 2.00000000 :BAN00026: 26 0.201369 0.287480 2.00000000 :BAN00027: 27 0.222450 0.300008 2.00000000 :BAN00028: 28 0.224563 0.328646 2.00000000 :BAN00029: 29 0.268198 0.358232 1.92541601 :BAN00030: 30 0.268198 0.358232 1.86094625 :BAN00031: 31 0.305659 0.453903 0.11780927 :BAN00032: 32 0.305924 0.455136 0.09582847 :BAN00033: 33 0.392361 0.527785 0.00000000 :BAN00034: 34 0.392361 0.527785 0.00000000 :BAN00035: 35 0.588193 0.851692 0.00000000 :BAN00036: 36 0.695052 0.862331 0.00000000 :BAN00037: 37 0.771360 0.970694 0.00000000 Energy to separate low and high energystates: -0.08915 :NLDA : NUMBER OF ELECTRONS = 60.000 :FLDA : F E R M I - ENERGY = 0.82891 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 60.000 :FER : F E R M I - ENERGY = 0.42227 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.044963 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3851 6.4397 6.1759 0.0345 2.1286 4.3111 0.0000 1.3640 1.2229 1.2407 2.3483 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0624 -0.6213 6.0476 -3.5344 0.0564 -0.6157 0.0065 -0.7518 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3227 0.0522 0.3921 0.1027 6.1195 0.2524 0.0281 0.1457 :VZZ001: EFG INSIDE SPHERE 1 = 0.418875 UP TO R = 2.38000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.647118 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.4031 2.187610.0433 0.0107 0.7446 1.4430 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: 1.2991 -0.5904 0.0147 -0.6849 9.9819 -3.1211 0.0002 -2.7263 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.1040 0.0797 2.1729 0.0999 0.0615 0.2125 0.0105 0.2512 :VZZ002: EFG INSIDE SPHERE 2 = -4.195435 UP TO R = 2.11000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 60.000000 :SUM : SUM OF EIGENVALUES = -103.135854399 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 76.9830719214 = 26.1532874806 sum_i Sigma_oo(i)*n(i)/2= 81.7868815631 *n/2= 81.7988036531 :EORB -0.707899569748 ------- FeSe.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.460642585 Ry :2S 001: 2S -59.385611186 Ry :2PP001: 2P* -51.087685932 Ry :2P 001: 2P -50.170275813 Ry :3S 001: 3S -6.057500854 Ry 2.ATOM Se 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 1417.636 0.000 0.000 -1417.636 :1S 002: 1S -918.025142207 Ry :2S 002: 2S -117.290937598 Ry :2PP002: 2P* -105.138501909 Ry :2P 002: 2P -102.069124672 Ry :3S 002: 3S -14.904343052 Ry :3PP002: 3P* -10.749047284 Ry :3P 002: 3P -10.317500271 Ry ------- FeSe.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.823594 0.000000 14883.056883 14888.880477 :RTO002: 2 54.269652 0.000000 39112.289211 39166.558863 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 6.6157960 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0440304 :NTO002: TOTAL CHARGE IN SPHERE 2 = 31.6467200 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 120.00000 119.99730 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 6.6180617 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0447787 :OTO002: TOTAL CHARGE IN SPHERE 2 = 31.6461904 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 120.00000 120.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0005577 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0004698 :DIS : CHARGE DISTANCE ( 0.0005577 for atom 1 spin 1) 0.0005138 :BIG check (qbig,qrms,qtot) 0.186D-03 0.365D-03 0.514D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 8.77622 DISTAN 0.0001122 :CHARG: CLM CHARGE TOTAL 3.20592 DISTAN 0.0002315 :REDuction and DMIX in Broyd: 1.0990 0.2000 :INFO : Dynamic rescale 0.486D+01 :INFO : Number of Memory Steps 8 Skipping 351 :INFO : Reduction 1.0060 Expected 0.0724 Next 0.0708 All 1.0038 :INFO : Bounds 0.714D-01 0.200D+00 0.141D+01 0.714D-01 :DIRM : MEMORY 8/8 RESCALE 4.857 RED 1.006 PRED 0.072 NEXT 0.071 :INFO : DMIXM and Projections 0.714D-01 0.708D-01 :DIRP : |BROYD|= 0.124D-03 |PRATT|= 0.224D-03 ANGLE= 110.2 DEGREES :DIRB : |BROYD|= 0.377D-03 |PRATT|= 0.101D-02 ANGLE= 114.0 DEGREES MSEC1 MIXING SCHEME WITH 0.071 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 6.6180347 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0448008 :CTO002: TOTAL CHARGE IN SPHERE 2 = 31.6461818 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 120.00000 120.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14812.661729 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 369.823 0.000 0.000 369.823 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 369.823 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 369.823000000 partial forces ------- FeSe.scf0 -------- --------- :ITE876:876. ITERATION --------- :NATO : 2 INDEPENDEND AND 4 TOTAL ATOMS IN UNITCELL SUBSTANCE: FeSe LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.12881 7.12881 10.43450 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 530.28024 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 80 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.31326E+00 :EFG001: EFG = 0.49520 *10**21 V / m**2 V20 TOT/SRF= 0.42885 -0.05126 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.24760 0.00000 0.00000 -0.24760 0.00000 0.00000 0.00000 -0.24760 0.00000 0.00000 -0.24760 0.00000 0.00000 0.00000 0.49520 0.00000 0.00000 0.49520 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 Se VCOUL-ZERO = 0.13071E+00 :EFG002: EFG = -4.15426 *10**21 V / m**2 V20 TOT/SRF= -3.59770 0.01017 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 2.07713 0.00000 0.00000 2.07713 0.00000 0.00000 0.00000 2.07713 0.00000 0.00000 2.07713 0.00000 0.00000 0.00000 -4.15426 0.00000 0.00000 -4.15426 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 1787.565 0.000 0.000 1787.565 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.5517307E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.5517307E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4441760E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4441760E-03 :DEN : DENSITY INTEGRALS = -6223.964430 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.65955 0.65246 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.42734 -0.65955 -0.76779 v5,v5c,v5x 0.17318 0.65246 -0.47927 :VZERY:v0,v0c,v0x -0.69294 0.00000 -0.69294 v5,v5c,v5x -0.69294 0.00000 -0.69294 :VZERX:v0,v0c,v0x 0.07553 0.75349 -0.67796 v5,v5c,v5x 0.07553 0.75349 -0.67796 ------- FeSe.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5675 E(BOTTOM)= -3.605 E(TOP)= -3.530 LOCAL ORBITAL :E2_0001: E( 2)= 0.2350 E(BOTTOM)= -0.010 E(TOP)= 0.480 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Se :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= 0.3000 APW+lo :E2_0002: E( 2)= -3.1250 E(BOTTOM)= -3.160 E(TOP)= -3.090 LOCAL ORBITAL :E0_0002: E( 0)= -1.0100 E(BOTTOM)= -1.550 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 551LOs: 54 RKM= 7.99 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5712146 -3.5712146 -3.5627440 -3.5627440 -3.5594196 :EIG00006: -3.5575395 -3.1219030 -3.1218435 -3.1213889 -3.1213678 :EIG00011: -3.1209760 -3.1209760 -3.1209282 -3.1209282 -3.1202656 :EIG00016: -3.1202223 -0.6606655 -0.5692644 -0.0391481 0.0781724 :EIG00021: 0.0947837 0.0947837 0.1506129 0.1593190 0.1593190 :EIG00026: 0.2836853 0.2865847 0.3286485 0.3442860 0.3442860 :EIG00031: 0.3777226 0.4276062 0.5277824 0.5277824 0.5881908 :EIG00036: 0.7359550 0.7979897 0.8921408 0.8921408 0.9149650 :EIG00041: 1.2867668 1.3448901 1.3578073 1.3700319 1.3755358 :EIG00046: 1.3790179 1.3790179 1.4300692 1.4678135 1.4678135 :EIG00051: 1.5871280 1.5871280 1.6774297 1.7094485 1.8902853 :EIG00056: 1.9662144 ******************************************************** :KPT : NUMBER OF K-POINTS: 819 ------- FeSe.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00022: 22 0.082085 0.146896 2.00000000 :BAN00023: 23 0.100500 0.157921 2.00000000 :BAN00024: 24 0.121253 0.179302 2.00000000 :BAN00025: 25 0.156601 0.240059 2.00000000 :BAN00026: 26 0.201369 0.287479 2.00000000 :BAN00027: 27 0.222451 0.300006 2.00000000 :BAN00028: 28 0.224563 0.328649 2.00000000 :BAN00029: 29 0.268198 0.358231 1.92541928 :BAN00030: 30 0.268198 0.358231 1.86094339 :BAN00031: 31 0.305659 0.453901 0.11780974 :BAN00032: 32 0.305924 0.455134 0.09582760 :BAN00033: 33 0.392361 0.527782 0.00000000 :BAN00034: 34 0.392361 0.527782 0.00000000 :BAN00035: 35 0.588191 0.851690 0.00000000 :BAN00036: 36 0.695050 0.862328 0.00000000 :BAN00037: 37 0.771358 0.970692 0.00000000 Energy to separate low and high energystates: -0.08915 :NLDA : NUMBER OF ELECTRONS = 60.000 :FLDA : F E R M I - ENERGY = 0.82891 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 60.000 :FER : F E R M I - ENERGY = 0.42227 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.044943 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3851 6.4397 6.1759 0.0345 2.1286 4.3111 0.0000 1.3640 1.2228 1.2407 2.3483 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0624 -0.6213 6.0476 -3.5344 0.0564 -0.6157 0.0065 -0.7518 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3227 0.0522 0.3921 0.1027 6.1194 0.2524 0.0281 0.1457 :VZZ001: EFG INSIDE SPHERE 1 = 0.417652 UP TO R = 2.38000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.647133 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.4031 2.187610.0433 0.0107 0.7446 1.4430 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: 1.2991 -0.5904 0.0147 -0.6849 9.9819 -3.1211 0.0002 -2.7263 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.1040 0.0797 2.1729 0.0999 0.0615 0.2126 0.0105 0.2512 :VZZ002: EFG INSIDE SPHERE 2 = -4.195688 UP TO R = 2.11000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 60.000000 :SUM : SUM OF EIGENVALUES = -103.136045449 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 76.9830719214 = 26.1532874806 sum_i Sigma_oo(i)*n(i)/2= 81.7868815631 *n/2= 81.7988036531 :EORB -0.707899569748 ------- FeSe.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.460647902 Ry :2S 001: 2S -59.385617097 Ry :2PP001: 2P* -51.087691868 Ry :2P 001: 2P -50.170281744 Ry :3S 001: 3S -6.057500989 Ry 2.ATOM Se 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 1417.722 0.000 0.000 -1417.722 :1S 002: 1S -918.025155379 Ry :2S 002: 2S -117.290949220 Ry :2PP002: 2P* -105.138513802 Ry :2P 002: 2P -102.069136526 Ry :3S 002: 3S -14.904351566 Ry :3PP002: 3P* -10.749055783 Ry :3P 002: 3P -10.317508709 Ry ------- FeSe.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.823553 0.000000 14883.056741 14888.880294 :RTO002: 2 54.269696 0.000000 39112.289312 39166.559008 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 6.6158054 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0440104 :NTO002: TOTAL CHARGE IN SPHERE 2 = 31.6467353 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 120.00000 119.99730 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 6.6180347 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0448008 :OTO002: TOTAL CHARGE IN SPHERE 2 = 31.6461818 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 120.00000 120.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0005778 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0004906 :DIS : CHARGE DISTANCE ( 0.0005778 for atom 1 spin 1) 0.0005342 :BIG check (qbig,qrms,qtot) 0.193D-03 0.379D-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 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 8.77618 DISTAN 0.0001149 :CHARG: CLM CHARGE TOTAL 3.20592 DISTAN 0.0002357 :REDuction and DMIX in Broyd: 1.0989 0.2000 :INFO : Dynamic rescale 0.481D+01 :INFO : Number of Memory Steps 8 Skipping 352 :INFO : Reduction 1.0214 Expected 0.0708 Next 0.0365 All 1.0187 :INFO : Bounds 0.701D-01 0.200D+00 0.274D+01 0.701D-01 :DIRM : MEMORY 8/8 RESCALE 4.811 RED 1.021 PRED 0.071 NEXT 0.036 :INFO : DMIXM and Projections 0.701D-01 0.365D-01 :DIRP : |BROYD|= 0.396D-03 |PRATT|= 0.223D-03 ANGLE= 136.0 DEGREES :DIRB : |BROYD|= 0.163D-02 |PRATT|= 0.100D-02 ANGLE= 143.0 DEGREES MSEC1 MIXING SCHEME WITH 0.070 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 6.6179774 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0448490 :CTO002: TOTAL CHARGE IN SPHERE 2 = 31.6461623 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 120.00000 120.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14812.661725 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 369.843 0.000 0.000 369.843 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 369.843 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 369.843000000 partial forces ------- FeSe.scf0 -------- --------- :ITE877:877. ITERATION --------- :NATO : 2 INDEPENDEND AND 4 TOTAL ATOMS IN UNITCELL SUBSTANCE: FeSe LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.12881 7.12881 10.43450 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 530.28024 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 80 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.31326E+00 :EFG001: EFG = 0.49980 *10**21 V / m**2 V20 TOT/SRF= 0.43284 -0.05123 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.24990 0.00000 0.00000 -0.24990 0.00000 0.00000 0.00000 -0.24990 0.00000 0.00000 -0.24990 0.00000 0.00000 0.00000 0.49980 0.00000 0.00000 0.49980 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 Se VCOUL-ZERO = 0.13070E+00 :EFG002: EFG = -4.15493 *10**21 V / m**2 V20 TOT/SRF= -3.59828 0.01017 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 2.07747 0.00000 0.00000 2.07747 0.00000 0.00000 0.00000 2.07747 0.00000 0.00000 2.07747 0.00000 0.00000 0.00000 -4.15493 0.00000 0.00000 -4.15493 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 1788.267 0.000 0.000 1788.267 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.5518427E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.5518427E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4442791E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4442791E-03 :DEN : DENSITY INTEGRALS = -6223.964942 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.65952 0.65245 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.42730 -0.65952 -0.76778 v5,v5c,v5x 0.17318 0.65245 -0.47927 :VZERY:v0,v0c,v0x -0.69294 0.00000 -0.69294 v5,v5c,v5x -0.69294 0.00000 -0.69294 :VZERX:v0,v0c,v0x 0.07552 0.75349 -0.67796 v5,v5c,v5x 0.07552 0.75349 -0.67796 ------- FeSe.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5675 E(BOTTOM)= -3.605 E(TOP)= -3.530 LOCAL ORBITAL :E2_0001: E( 2)= 0.2350 E(BOTTOM)= -0.010 E(TOP)= 0.480 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Se :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= 0.3000 APW+lo :E2_0002: E( 2)= -3.1250 E(BOTTOM)= -3.160 E(TOP)= -3.090 LOCAL ORBITAL :E0_0002: E( 0)= -1.0100 E(BOTTOM)= -1.550 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 551LOs: 54 RKM= 7.99 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5711941 -3.5711941 -3.5627235 -3.5627235 -3.5594290 :EIG00006: -3.5575489 -3.1219076 -3.1218481 -3.1213934 -3.1213723 :EIG00011: -3.1209806 -3.1209806 -3.1209329 -3.1209329 -3.1202705 :EIG00016: -3.1202272 -0.6606730 -0.5692728 -0.0391503 0.0781823 :EIG00021: 0.0947816 0.0947816 0.1506303 0.1593143 0.1593143 :EIG00026: 0.2836799 0.2865795 0.3286716 0.3442879 0.3442879 :EIG00031: 0.3777436 0.4276049 0.5277794 0.5277794 0.5881857 :EIG00036: 0.7359584 0.7979837 0.8921406 0.8921406 0.9149566 :EIG00041: 1.2867643 1.3448863 1.3578004 1.3700282 1.3755347 :EIG00046: 1.3790166 1.3790166 1.4300633 1.4678080 1.4678080 :EIG00051: 1.5871234 1.5871234 1.6774247 1.7094444 1.8902796 :EIG00056: 1.9662154 ******************************************************** :KPT : NUMBER OF K-POINTS: 819 ------- FeSe.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00022: 22 0.082083 0.146894 2.00000000 :BAN00023: 23 0.100501 0.157938 2.00000000 :BAN00024: 24 0.121253 0.179299 2.00000000 :BAN00025: 25 0.156617 0.240072 2.00000000 :BAN00026: 26 0.201373 0.287473 2.00000000 :BAN00027: 27 0.222461 0.300001 2.00000000 :BAN00028: 28 0.224566 0.328672 2.00000000 :BAN00029: 29 0.268200 0.358233 1.92543966 :BAN00030: 30 0.268200 0.358233 1.86093445 :BAN00031: 31 0.305662 0.453903 0.11780749 :BAN00032: 32 0.305927 0.455135 0.09581841 :BAN00033: 33 0.392367 0.527779 0.00000000 :BAN00034: 34 0.392367 0.527779 0.00000000 :BAN00035: 35 0.588186 0.851685 0.00000000 :BAN00036: 36 0.695047 0.862326 0.00000000 :BAN00037: 37 0.771358 0.970692 0.00000000 Energy to separate low and high energystates: -0.08915 :NLDA : NUMBER OF ELECTRONS = 60.000 :FLDA : F E R M I - ENERGY = 0.82892 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 60.000 :FER : F E R M I - ENERGY = 0.42228 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.044871 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3851 6.4397 6.1758 0.0345 2.1286 4.3111 0.0000 1.3641 1.2227 1.2406 2.3484 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0624 -0.6213 6.0476 -3.5344 0.0564 -0.6157 0.0065 -0.7518 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3227 0.0522 0.3921 0.1027 6.1194 0.2524 0.0281 0.1457 :VZZ001: EFG INSIDE SPHERE 1 = 0.409246 UP TO R = 2.38000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.647176 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.4031 2.187710.0433 0.0107 0.7446 1.4430 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: 1.2991 -0.5904 0.0147 -0.6849 9.9819 -3.1211 0.0002 -2.7263 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.1040 0.0797 2.1729 0.0999 0.0615 0.2126 0.0105 0.2512 :VZZ002: EFG INSIDE SPHERE 2 = -4.196162 UP TO R = 2.11000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 60.000000 :SUM : SUM OF EIGENVALUES = -103.135987790 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 76.9830719214 = 26.1532874806 sum_i Sigma_oo(i)*n(i)/2= 81.7868815631 *n/2= 81.7988036531 :EORB -0.707899569748 ------- FeSe.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.460622775 Ry :2S 001: 2S -59.385600472 Ry :2PP001: 2P* -51.087674098 Ry :2P 001: 2P -50.170264074 Ry :3S 001: 3S -6.057490339 Ry 2.ATOM Se 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 1418.179 0.000 0.000 -1418.179 :1S 002: 1S -918.025149198 Ry :2S 002: 2S -117.290943439 Ry :2PP002: 2P* -105.138507671 Ry :2P 002: 2P -102.069130442 Ry :3S 002: 3S -14.904356041 Ry :3PP002: 3P* -10.749060307 Ry :3P 002: 3P -10.317513453 Ry ------- FeSe.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.823499 0.000000 14883.056314 14888.879813 :RTO002: 2 54.269777 0.000000 39112.289019 39166.558796 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 6.6158638 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0439379 :NTO002: TOTAL CHARGE IN SPHERE 2 = 31.6467786 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 120.00000 119.99730 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 6.6179774 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0448490 :OTO002: TOTAL CHARGE IN SPHERE 2 = 31.6461623 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 120.00000 120.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0006534 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0005509 :DIS : CHARGE DISTANCE ( 0.0006534 for atom 1 spin 1) 0.0006022 :BIG check (qbig,qrms,qtot) 0.218D-03 0.427D-03 0.602D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 8.77613 DISTAN 0.0001291 :CHARG: CLM CHARGE TOTAL 3.20592 DISTAN 0.0002663 :REDuction and DMIX in Broyd: 1.0988 0.2000 :INFO : Dynamic rescale 0.476D+01 :INFO : Number of Memory Steps 8 Skipping 353 :INFO : Reduction 1.1267 Expected 0.0365 Next 0.0317 All 1.1295 :INFO : Bounds 0.621D-01 0.200D+00 0.315D+01 0.621D-01 :DIRM : MEMORY 8/8 RESCALE 4.756 RED 1.127 PRED 0.036 NEXT 0.032 :INFO : DMIXM and Projections 0.621D-01 0.317D-01 :DIRP : |BROYD|= 0.961D-04 |PRATT|= 0.219D-03 ANGLE= 149.0 DEGREES :DIRB : |BROYD|= 0.444D-03 |PRATT|= 0.100D-02 ANGLE= 149.4 DEGREES MSEC1 MIXING SCHEME WITH 0.062 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 6.6179734 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0448559 :CTO002: TOTAL CHARGE IN SPHERE 2 = 31.6461574 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 120.00000 120.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14812.661710 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 370.088 0.000 0.000 370.088 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 0.000 370.088 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 370.088000000 partial forces ------- FeSe.scf0 -------- --------- :ITE878:878. ITERATION --------- :NATO : 2 INDEPENDEND AND 4 TOTAL ATOMS IN UNITCELL SUBSTANCE: FeSe LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.12881 7.12881 10.43450 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 530.28024 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 80 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.31327E+00 :EFG001: EFG = 0.50222 *10**21 V / m**2 V20 TOT/SRF= 0.43494 -0.05121 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.25111 0.00000 0.00000 -0.25111 0.00000 0.00000 0.00000 -0.25111 0.00000 0.00000 -0.25111 0.00000 0.00000 0.00000 0.50222 0.00000 0.00000 0.50222 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 Se VCOUL-ZERO = 0.13070E+00 :EFG002: EFG = -4.15515 *10**21 V / m**2 V20 TOT/SRF= -3.59847 0.01016 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 2.07758 0.00000 0.00000 2.07758 0.00000 0.00000 0.00000 2.07758 0.00000 0.00000 2.07758 0.00000 0.00000 0.00000 -4.15515 0.00000 0.00000 -4.15515 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 1788.258 0.000 0.000 1788.258 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.5518746E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.5518746E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4442985E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4442985E-03 :DEN : DENSITY INTEGRALS = -6223.965011 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.65951 0.65245 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.42729 -0.65951 -0.76778 v5,v5c,v5x 0.17317 0.65245 -0.47927 :VZERY:v0,v0c,v0x -0.69294 0.00000 -0.69294 v5,v5c,v5x -0.69294 0.00000 -0.69294 :VZERX:v0,v0c,v0x 0.07552 0.75349 -0.67797 v5,v5c,v5x 0.07552 0.75349 -0.67797 ------- FeSe.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5675 E(BOTTOM)= -3.605 E(TOP)= -3.530 LOCAL ORBITAL :E2_0001: E( 2)= 0.2350 E(BOTTOM)= -0.010 E(TOP)= 0.480 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Se :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= 0.3000 APW+lo :E2_0002: E( 2)= -3.1250 E(BOTTOM)= -3.160 E(TOP)= -3.090 LOCAL ORBITAL :E0_0002: E( 0)= -1.0100 E(BOTTOM)= -1.550 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 551LOs: 54 RKM= 7.99 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5711862 -3.5711862 -3.5627155 -3.5627155 -3.5594323 :EIG00006: -3.5575521 -3.1219102 -3.1218507 -3.1213960 -3.1213749 :EIG00011: -3.1209831 -3.1209831 -3.1209353 -3.1209353 -3.1202729 :EIG00016: -3.1202296 -0.6606739 -0.5692741 -0.0391498 0.0781874 :EIG00021: 0.0947822 0.0947822 0.1506382 0.1593141 0.1593141 :EIG00026: 0.2836785 0.2865780 0.3286809 0.3442893 0.3442893 :EIG00031: 0.3777523 0.4276047 0.5277788 0.5277788 0.5881857 :EIG00036: 0.7359614 0.7979823 0.8921421 0.8921421 0.9149542 :EIG00041: 1.2867632 1.3448850 1.3577993 1.3700278 1.3755351 :EIG00046: 1.3790185 1.3790185 1.4300627 1.4678066 1.4678066 :EIG00051: 1.5871224 1.5871224 1.6774251 1.7094442 1.8902800 :EIG00056: 1.9662170 ******************************************************** :KPT : NUMBER OF K-POINTS: 819 ------- FeSe.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00022: 22 0.082083 0.146895 2.00000000 :BAN00023: 23 0.100502 0.157946 2.00000000 :BAN00024: 24 0.121255 0.179299 2.00000000 :BAN00025: 25 0.156625 0.240078 2.00000000 :BAN00026: 26 0.201375 0.287472 2.00000000 :BAN00027: 27 0.222466 0.299999 2.00000000 :BAN00028: 28 0.224568 0.328681 2.00000000 :BAN00029: 29 0.268202 0.358234 1.92544711 :BAN00030: 30 0.268202 0.358234 1.86092998 :BAN00031: 31 0.305664 0.453904 0.11780761 :BAN00032: 32 0.305929 0.455136 0.09581530 :BAN00033: 33 0.392370 0.527779 0.00000000 :BAN00034: 34 0.392370 0.527779 0.00000000 :BAN00035: 35 0.588186 0.851685 0.00000000 :BAN00036: 36 0.695047 0.862326 0.00000000 :BAN00037: 37 0.771358 0.970693 0.00000000 Energy to separate low and high energystates: -0.08915 :NLDA : NUMBER OF ELECTRONS = 60.000 :FLDA : F E R M I - ENERGY = 0.82892 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 60.000 :FER : F E R M I - ENERGY = 0.42228 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.044845 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3851 6.4397 6.1758 0.0345 2.1286 4.3111 0.0000 1.3641 1.2227 1.2406 2.3484 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0624 -0.6213 6.0476 -3.5344 0.0564 -0.6157 0.0065 -0.7518 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3227 0.0522 0.3921 0.1027 6.1194 0.2525 0.0281 0.1457 :VZZ001: EFG INSIDE SPHERE 1 = 0.406102 UP TO R = 2.38000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.647193 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.4031 2.187710.0433 0.0107 0.7446 1.4430 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: 1.2991 -0.5904 0.0147 -0.6849 9.9819 -3.1211 0.0002 -2.7263 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.1040 0.0797 2.1730 0.0999 0.0615 0.2126 0.0105 0.2512 :VZZ002: EFG INSIDE SPHERE 2 = -4.196320 UP TO R = 2.11000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 60.000000 :SUM : SUM OF EIGENVALUES = -103.135943961 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 76.9830719214 = 26.1532874806 sum_i Sigma_oo(i)*n(i)/2= 81.7868815631 *n/2= 81.7988036531 :EORB -0.707899569748 ------- FeSe.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.460618239 Ry :2S 001: 2S -59.385596356 Ry :2PP001: 2P* -51.087669927 Ry :2P 001: 2P -50.170259907 Ry :3S 001: 3S -6.057486132 Ry 2.ATOM Se 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 1418.181 0.000 0.000 -1418.181 :1S 002: 1S -918.025150918 Ry :2S 002: 2S -117.290944896 Ry :2PP002: 2P* -105.138509127 Ry :2P 002: 2P -102.069131899 Ry :3S 002: 3S -14.904358571 Ry :3PP002: 3P* -10.749062840 Ry :3P 002: 3P -10.317516008 Ry ------- FeSe.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.823468 0.000000 14883.056330 14888.879797 :RTO002: 2 54.269795 0.000000 39112.288991 39166.558786 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 6.6158835 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0439116 :NTO002: TOTAL CHARGE IN SPHERE 2 = 31.6467950 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 120.00000 119.99730 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 6.6179734 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0448559 :OTO002: TOTAL CHARGE IN SPHERE 2 = 31.6461574 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 120.00000 120.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0006755 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0005704 :DIS : CHARGE DISTANCE ( 0.0006755 for atom 1 spin 1) 0.0006229 :BIG check (qbig,qrms,qtot) 0.225D-03 0.442D-03 0.623D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 8.77613 DISTAN 0.0001336 :CHARG: CLM CHARGE TOTAL 3.20592 DISTAN 0.0002757 :REDuction and DMIX in Broyd: 1.0988 0.2000 :INFO : Dynamic rescale 0.467D+01 :INFO : Number of Memory Steps 8 Skipping 354 :INFO : Reduction 1.0350 Expected 0.0317 Next 0.0317 All 1.0352 :INFO : Bounds 0.600D-01 0.200D+00 0.315D+01 0.600D-01 :DIRM : MEMORY 8/8 RESCALE 4.670 RED 1.035 PRED 0.032 NEXT 0.032 :INFO : DMIXM and Projections 0.600D-01 0.317D-01 :DIRP : |BROYD|= 0.346D-03 |PRATT|= 0.215D-03 ANGLE= 29.8 DEGREES :DIRB : |BROYD|= 0.163D-02 |PRATT|= 0.100D-02 ANGLE= 29.2 DEGREES MSEC1 MIXING SCHEME WITH 0.060 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 6.6179771 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0448357 :CTO002: TOTAL CHARGE IN SPHERE 2 = 31.6461757 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 120.00000 120.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14812.661705 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 370.077 0.000 0.000 370.077 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 0.000 370.077 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 370.077000000 partial forces ------- FeSe.scf0 -------- --------- :ITE879:879. ITERATION --------- :NATO : 2 INDEPENDEND AND 4 TOTAL ATOMS IN UNITCELL SUBSTANCE: FeSe LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.12881 7.12881 10.43450 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 530.28024 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 80 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.31325E+00 :EFG001: EFG = 0.49135 *10**21 V / m**2 V20 TOT/SRF= 0.42552 -0.05128 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.24568 0.00000 0.00000 -0.24568 0.00000 0.00000 0.00000 -0.24568 0.00000 0.00000 -0.24568 0.00000 0.00000 0.00000 0.49135 0.00000 0.00000 0.49135 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 Se VCOUL-ZERO = 0.13071E+00 :EFG002: EFG = -4.15444 *10**21 V / m**2 V20 TOT/SRF= -3.59785 0.01018 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 2.07722 0.00000 0.00000 2.07722 0.00000 0.00000 0.00000 2.07722 0.00000 0.00000 2.07722 0.00000 0.00000 0.00000 -4.15444 0.00000 0.00000 -4.15444 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 1788.557 0.000 0.000 1788.557 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.5517594E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.5517594E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4442317E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4442317E-03 :DEN : DENSITY INTEGRALS = -6223.964963 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.65955 0.65246 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.42733 -0.65955 -0.76778 v5,v5c,v5x 0.17319 0.65246 -0.47927 :VZERY:v0,v0c,v0x -0.69294 0.00000 -0.69294 v5,v5c,v5x -0.69294 0.00000 -0.69294 :VZERX:v0,v0c,v0x 0.07552 0.75348 -0.67796 v5,v5c,v5x 0.07552 0.75348 -0.67796 ------- FeSe.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5675 E(BOTTOM)= -3.605 E(TOP)= -3.530 LOCAL ORBITAL :E2_0001: E( 2)= 0.2350 E(BOTTOM)= -0.010 E(TOP)= 0.480 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Se :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= 0.3000 APW+lo :E2_0002: E( 2)= -3.1250 E(BOTTOM)= -3.160 E(TOP)= -3.090 LOCAL ORBITAL :E0_0002: E( 0)= -1.0100 E(BOTTOM)= -1.550 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 551LOs: 54 RKM= 7.99 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5712200 -3.5712200 -3.5627494 -3.5627494 -3.5594181 :EIG00006: -3.5575380 -3.1218974 -3.1218378 -3.1213832 -3.1213622 :EIG00011: -3.1209710 -3.1209710 -3.1209232 -3.1209232 -3.1202610 :EIG00016: -3.1202177 -0.6606716 -0.5692700 -0.0391528 0.0781645 :EIG00021: 0.0947785 0.0947785 0.1506032 0.1593136 0.1593136 :EIG00026: 0.2836840 0.2865843 0.3286413 0.3442831 0.3442831 :EIG00031: 0.3777146 0.4276055 0.5277812 0.5277812 0.5881837 :EIG00036: 0.7359469 0.7979876 0.8921345 0.8921345 0.9149633 :EIG00041: 1.2867682 1.3448901 1.3578030 1.3700290 1.3755329 :EIG00046: 1.3790082 1.3790082 1.4300638 1.4678118 1.4678118 :EIG00051: 1.5871265 1.5871265 1.6774216 1.7094439 1.8902764 :EIG00056: 1.9662095 ******************************************************** :KPT : NUMBER OF K-POINTS: 819 ------- FeSe.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00022: 22 0.082080 0.146890 2.00000000 :BAN00023: 23 0.100494 0.157912 2.00000000 :BAN00024: 24 0.121247 0.179296 2.00000000 :BAN00025: 25 0.156591 0.240052 2.00000000 :BAN00026: 26 0.201365 0.287477 2.00000000 :BAN00027: 27 0.222443 0.300006 2.00000000 :BAN00028: 28 0.224557 0.328641 2.00000000 :BAN00029: 29 0.268194 0.358228 1.92541544 :BAN00030: 30 0.268194 0.358228 1.86094984 :BAN00031: 31 0.305656 0.453899 0.11780635 :BAN00032: 32 0.305921 0.455132 0.09582838 :BAN00033: 33 0.392357 0.527781 0.00000000 :BAN00034: 34 0.392357 0.527781 0.00000000 :BAN00035: 35 0.588184 0.851684 0.00000000 :BAN00036: 36 0.695046 0.862325 0.00000000 :BAN00037: 37 0.771356 0.970688 0.00000000 Energy to separate low and high energystates: -0.08915 :NLDA : NUMBER OF ELECTRONS = 60.000 :FLDA : F E R M I - ENERGY = 0.82891 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 60.000 :FER : F E R M I - ENERGY = 0.42227 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.044955 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3851 6.4397 6.1759 0.0345 2.1286 4.3111 0.0000 1.3640 1.2229 1.2407 2.3483 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0624 -0.6213 6.0476 -3.5344 0.0564 -0.6157 0.0065 -0.7518 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3227 0.0522 0.3921 0.1027 6.1194 0.2524 0.0281 0.1457 :VZZ001: EFG INSIDE SPHERE 1 = 0.419522 UP TO R = 2.38000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.647123 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.4031 2.187610.0433 0.0107 0.7446 1.4430 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: 1.2991 -0.5904 0.0147 -0.6849 9.9819 -3.1211 0.0002 -2.7264 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.1040 0.0797 2.1729 0.0999 0.0615 0.2125 0.0105 0.2512 :VZZ002: EFG INSIDE SPHERE 2 = -4.195601 UP TO R = 2.11000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 60.000000 :SUM : SUM OF EIGENVALUES = -103.136122920 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 76.9830719214 = 26.1532874806 sum_i Sigma_oo(i)*n(i)/2= 81.7868815631 *n/2= 81.7988036531 :EORB -0.707899569748 ------- FeSe.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.460630492 Ry :2S 001: 2S -59.385609986 Ry :2PP001: 2P* -51.087683343 Ry :2P 001: 2P -50.170273344 Ry :3S 001: 3S -6.057503799 Ry 2.ATOM Se 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 1418.332 0.000 0.000 -1418.332 :1S 002: 1S -918.025137543 Ry :2S 002: 2S -117.290933151 Ry :2PP002: 2P* -105.138497218 Ry :2P 002: 2P -102.069120012 Ry :3S 002: 3S -14.904345998 Ry :3PP002: 3P* -10.749050278 Ry :3P 002: 3P -10.317503432 Ry ------- FeSe.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.823612 0.000000 14883.056134 14888.879745 :RTO002: 2 54.269732 0.000000 39112.289001 39166.558733 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 6.6158027 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0440217 :NTO002: TOTAL CHARGE IN SPHERE 2 = 31.6467253 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 120.00000 119.99730 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 6.6179771 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0448357 :OTO002: TOTAL CHARGE IN SPHERE 2 = 31.6461757 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 120.00000 120.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0005878 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0004916 :DIS : CHARGE DISTANCE ( 0.0005878 for atom 1 spin 1) 0.0005397 :BIG check (qbig,qrms,qtot) 0.196D-03 0.383D-03 0.540D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 8.77611 DISTAN 0.0001161 :CHARG: CLM CHARGE TOTAL 3.20592 DISTAN 0.0002394 :REDuction and DMIX in Broyd: 1.0989 0.2000 :INFO : Dynamic rescale 0.460D+01 :INFO : Number of Memory Steps 8 Skipping 355 :INFO : Reduction 0.8687 Expected 0.0317 Next 0.0389 All 0.8682 :INFO : Bounds 0.691D-01 0.200D+00 0.257D+01 0.691D-01 :DIRM : MEMORY 8/8 RESCALE 4.599 RED 0.869 PRED 0.032 NEXT 0.039 :INFO : DMIXM and Projections 0.691D-01 0.389D-01 :DIRP : |BROYD|= 0.463D-04 |PRATT|= 0.212D-03 ANGLE= 134.6 DEGREES :DIRB : |BROYD|= 0.194D-03 |PRATT|= 0.100D-02 ANGLE= 147.5 DEGREES MSEC1 MIXING SCHEME WITH 0.069 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 6.6179780 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0448370 :CTO002: TOTAL CHARGE IN SPHERE 2 = 31.6461740 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 120.00000 120.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14812.661727 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 370.225 0.000 0.000 370.225 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 370.225 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 370.225000000 partial forces ------- FeSe.scf0 -------- --------- :ITE880:880. ITERATION --------- :NATO : 2 INDEPENDEND AND 4 TOTAL ATOMS IN UNITCELL SUBSTANCE: FeSe LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.12881 7.12881 10.43450 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 530.28024 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 80 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.31325E+00 :EFG001: EFG = 0.49235 *10**21 V / m**2 V20 TOT/SRF= 0.42638 -0.05127 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.24617 0.00000 0.00000 -0.24617 0.00000 0.00000 0.00000 -0.24617 0.00000 0.00000 -0.24617 0.00000 0.00000 0.00000 0.49235 0.00000 0.00000 0.49235 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 Se VCOUL-ZERO = 0.13071E+00 :EFG002: EFG = -4.15477 *10**21 V / m**2 V20 TOT/SRF= -3.59813 0.01018 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 2.07738 0.00000 0.00000 2.07738 0.00000 0.00000 0.00000 2.07738 0.00000 0.00000 2.07738 0.00000 0.00000 0.00000 -4.15477 0.00000 0.00000 -4.15477 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 1788.514 0.000 0.000 1788.514 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.5517708E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.5517708E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4442421E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4442421E-03 :DEN : DENSITY INTEGRALS = -6223.964957 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.65954 0.65246 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.42733 -0.65954 -0.76778 v5,v5c,v5x 0.17319 0.65246 -0.47927 :VZERY:v0,v0c,v0x -0.69294 0.00000 -0.69294 v5,v5c,v5x -0.69294 0.00000 -0.69294 :VZERX:v0,v0c,v0x 0.07552 0.75348 -0.67796 v5,v5c,v5x 0.07552 0.75348 -0.67796 ------- FeSe.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5675 E(BOTTOM)= -3.605 E(TOP)= -3.530 LOCAL ORBITAL :E2_0001: E( 2)= 0.2350 E(BOTTOM)= -0.010 E(TOP)= 0.480 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Se :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= 0.3000 APW+lo :E2_0002: E( 2)= -3.1250 E(BOTTOM)= -3.160 E(TOP)= -3.090 LOCAL ORBITAL :E0_0002: E( 0)= -1.0100 E(BOTTOM)= -1.550 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 551LOs: 54 RKM= 7.99 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5712163 -3.5712163 -3.5627457 -3.5627457 -3.5594191 :EIG00006: -3.5575390 -3.1218990 -3.1218395 -3.1213849 -3.1213638 :EIG00011: -3.1209726 -3.1209726 -3.1209248 -3.1209248 -3.1202626 :EIG00016: -3.1202193 -0.6606717 -0.5692703 -0.0391524 0.0781670 :EIG00021: 0.0947791 0.0947791 0.1506069 0.1593138 0.1593138 :EIG00026: 0.2836836 0.2865838 0.3286455 0.3442839 0.3442839 :EIG00031: 0.3777186 0.4276054 0.5277811 0.5277811 0.5881839 :EIG00036: 0.7359483 0.7979874 0.8921353 0.8921353 0.9149626 :EIG00041: 1.2867680 1.3448900 1.3578028 1.3700288 1.3755333 :EIG00046: 1.3790093 1.3790093 1.4300637 1.4678113 1.4678113 :EIG00051: 1.5871260 1.5871260 1.6774212 1.7094441 1.8902761 :EIG00056: 1.9662103 ******************************************************** :KPT : NUMBER OF K-POINTS: 819 ------- FeSe.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00022: 22 0.082081 0.146891 2.00000000 :BAN00023: 23 0.100495 0.157916 2.00000000 :BAN00024: 24 0.121248 0.179297 2.00000000 :BAN00025: 25 0.156595 0.240055 2.00000000 :BAN00026: 26 0.201366 0.287477 2.00000000 :BAN00027: 27 0.222446 0.300005 2.00000000 :BAN00028: 28 0.224559 0.328646 2.00000000 :BAN00029: 29 0.268195 0.358229 1.92541870 :BAN00030: 30 0.268195 0.358229 1.86094767 :BAN00031: 31 0.305657 0.453900 0.11780648 :BAN00032: 32 0.305922 0.455132 0.09582715 :BAN00033: 33 0.392359 0.527781 0.00000000 :BAN00034: 34 0.392359 0.527781 0.00000000 :BAN00035: 35 0.588184 0.851684 0.00000000 :BAN00036: 36 0.695046 0.862325 0.00000000 :BAN00037: 37 0.771356 0.970688 0.00000000 Energy to separate low and high energystates: -0.08915 :NLDA : NUMBER OF ELECTRONS = 60.000 :FLDA : F E R M I - ENERGY = 0.82891 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 60.000 :FER : F E R M I - ENERGY = 0.42227 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.044943 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3851 6.4397 6.1758 0.0345 2.1286 4.3111 0.0000 1.3640 1.2228 1.2407 2.3483 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0624 -0.6213 6.0476 -3.5344 0.0564 -0.6157 0.0065 -0.7518 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3227 0.0522 0.3921 0.1027 6.1194 0.2524 0.0281 0.1457 :VZZ001: EFG INSIDE SPHERE 1 = 0.418232 UP TO R = 2.38000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.647130 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.4031 2.187610.0433 0.0107 0.7446 1.4430 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: 1.2991 -0.5904 0.0147 -0.6849 9.9819 -3.1211 0.0002 -2.7264 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.1040 0.0797 2.1729 0.0999 0.0615 0.2125 0.0105 0.2512 :VZZ002: EFG INSIDE SPHERE 2 = -4.195723 UP TO R = 2.11000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 60.000000 :SUM : SUM OF EIGENVALUES = -103.136103748 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 76.9830719214 = 26.1532874806 sum_i Sigma_oo(i)*n(i)/2= 81.7868815631 *n/2= 81.7988036531 :EORB -0.707899569748 ------- FeSe.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.460627478 Ry :2S 001: 2S -59.385607554 Ry :2PP001: 2P* -51.087680841 Ry :2P 001: 2P -50.170270848 Ry :3S 001: 3S -6.057501670 Ry 2.ATOM Se 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 1418.307 0.000 0.000 -1418.307 :1S 002: 1S -918.025140826 Ry :2S 002: 2S -117.290935783 Ry :2PP002: 2P* -105.138499957 Ry :2P 002: 2P -102.069122737 Ry :3S 002: 3S -14.904347659 Ry :3PP002: 3P* -10.749051938 Ry :3P 002: 3P -10.317505076 Ry ------- FeSe.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.823597 0.000000 14883.056075 14888.879672 :RTO002: 2 54.269732 0.000000 39112.289045 39166.558777 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 6.6158120 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0440097 :NTO002: TOTAL CHARGE IN SPHERE 2 = 31.6467327 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 120.00000 119.99730 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 6.6179780 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0448370 :OTO002: TOTAL CHARGE IN SPHERE 2 = 31.6461740 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 120.00000 120.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0005969 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0004995 :DIS : CHARGE DISTANCE ( 0.0005969 for atom 1 spin 1) 0.0005482 :BIG check (qbig,qrms,qtot) 0.199D-03 0.389D-03 0.548D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 8.77610 DISTAN 0.0001180 :CHARG: CLM CHARGE TOTAL 3.20592 DISTAN 0.0002434 :REDuction and DMIX in Broyd: 1.0989 0.2000 :INFO : Dynamic rescale 0.455D+01 :INFO : Number of Memory Steps 8 Skipping 356 :INFO : Reduction 1.0166 Expected 0.0389 Next 0.0303 All 1.0170 :INFO : Bounds 0.679D-01 0.200D+00 0.330D+01 0.679D-01 :DIRM : MEMORY 8/8 RESCALE 4.550 RED 1.017 PRED 0.039 NEXT 0.030 :INFO : DMIXM and Projections 0.679D-01 0.303D-01 :DIRP : |BROYD|= 0.208D-03 |PRATT|= 0.210D-03 ANGLE= 117.5 DEGREES :DIRB : |BROYD|= 0.531D-03 |PRATT|= 0.100D-02 ANGLE= 145.6 DEGREES MSEC1 MIXING SCHEME WITH 0.068 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 6.6179638 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0448517 :CTO002: TOTAL CHARGE IN SPHERE 2 = 31.6461664 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 120.00000 120.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14812.661724 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 370.207 0.000 0.000 370.207 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 370.207 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 370.207000000 partial forces ------- FeSe.scf0 -------- --------- :ITE881:881. ITERATION --------- :NATO : 2 INDEPENDEND AND 4 TOTAL ATOMS IN UNITCELL SUBSTANCE: FeSe LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.12881 7.12881 10.43450 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 530.28024 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 80 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.31325E+00 :EFG001: EFG = 0.49697 *10**21 V / m**2 V20 TOT/SRF= 0.43039 -0.05126 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.24849 0.00000 0.00000 -0.24849 0.00000 0.00000 0.00000 -0.24849 0.00000 0.00000 -0.24849 0.00000 0.00000 0.00000 0.49697 0.00000 0.00000 0.49697 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 Se VCOUL-ZERO = 0.13070E+00 :EFG002: EFG = -4.15348 *10**21 V / m**2 V20 TOT/SRF= -3.59702 0.01017 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 2.07674 0.00000 0.00000 2.07674 0.00000 0.00000 0.00000 2.07674 0.00000 0.00000 2.07674 0.00000 0.00000 0.00000 -4.15348 0.00000 0.00000 -4.15348 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 1788.579 0.000 0.000 1788.579 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.5518166E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.5518166E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4442540E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4442540E-03 :DEN : DENSITY INTEGRALS = -6223.965141 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.65953 0.65246 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.42731 -0.65953 -0.76778 v5,v5c,v5x 0.17318 0.65246 -0.47928 :VZERY:v0,v0c,v0x -0.69294 0.00000 -0.69294 v5,v5c,v5x -0.69294 0.00000 -0.69294 :VZERX:v0,v0c,v0x 0.07552 0.75348 -0.67796 v5,v5c,v5x 0.07552 0.75348 -0.67796 ------- FeSe.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5675 E(BOTTOM)= -3.605 E(TOP)= -3.530 LOCAL ORBITAL :E2_0001: E( 2)= 0.2350 E(BOTTOM)= -0.010 E(TOP)= 0.480 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Se :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= 0.3000 APW+lo :E2_0002: E( 2)= -3.1250 E(BOTTOM)= -3.160 E(TOP)= -3.090 LOCAL ORBITAL :E0_0002: E( 0)= -1.0100 E(BOTTOM)= -1.550 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 551LOs: 54 RKM= 7.99 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5712045 -3.5712045 -3.5627338 -3.5627338 -3.5594272 :EIG00006: -3.5575471 -3.1219009 -3.1218414 -3.1213869 -3.1213658 :EIG00011: -3.1209742 -3.1209742 -3.1209265 -3.1209265 -3.1202641 :EIG00016: -3.1202208 -0.6606737 -0.5692730 -0.0391522 0.0781745 :EIG00021: 0.0947789 0.0947789 0.1506190 0.1593129 0.1593129 :EIG00026: 0.2836802 0.2865806 0.3286596 0.3442847 0.3442847 :EIG00031: 0.3777321 0.4276056 0.5277794 0.5277794 0.5881840 :EIG00036: 0.7359534 0.7979833 0.8921377 0.8921377 0.9149578 :EIG00041: 1.2867652 1.3448861 1.3578004 1.3700286 1.3755331 :EIG00046: 1.3790118 1.3790118 1.4300628 1.4678093 1.4678093 :EIG00051: 1.5871250 1.5871250 1.6774261 1.7094429 1.8902806 :EIG00056: 1.9662130 ******************************************************** :KPT : NUMBER OF K-POINTS: 819 ------- FeSe.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00022: 22 0.082080 0.146892 2.00000000 :BAN00023: 23 0.100497 0.157927 2.00000000 :BAN00024: 24 0.121249 0.179296 2.00000000 :BAN00025: 25 0.156606 0.240063 2.00000000 :BAN00026: 26 0.201368 0.287474 2.00000000 :BAN00027: 27 0.222453 0.300003 2.00000000 :BAN00028: 28 0.224561 0.328660 2.00000000 :BAN00029: 29 0.268196 0.358229 1.92542871 :BAN00030: 30 0.268196 0.358229 1.86093788 :BAN00031: 31 0.305658 0.453901 0.11780323 :BAN00032: 32 0.305923 0.455133 0.09581889 :BAN00033: 33 0.392362 0.527779 0.00000000 :BAN00034: 34 0.392362 0.527779 0.00000000 :BAN00035: 35 0.588184 0.851683 0.00000000 :BAN00036: 36 0.695047 0.862326 0.00000000 :BAN00037: 37 0.771357 0.970690 0.00000000 Energy to separate low and high energystates: -0.08915 :NLDA : NUMBER OF ELECTRONS = 60.000 :FLDA : F E R M I - ENERGY = 0.82891 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 60.000 :FER : F E R M I - ENERGY = 0.42227 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.044908 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3851 6.4397 6.1758 0.0345 2.1286 4.3111 0.0000 1.3640 1.2228 1.2407 2.3483 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0624 -0.6213 6.0476 -3.5344 0.0564 -0.6157 0.0065 -0.7518 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3227 0.0522 0.3921 0.1027 6.1194 0.2524 0.0281 0.1457 :VZZ001: EFG INSIDE SPHERE 1 = 0.412520 UP TO R = 2.38000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.647153 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.4031 2.187610.0433 0.0107 0.7446 1.4430 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: 1.2991 -0.5904 0.0147 -0.6849 9.9819 -3.1211 0.0002 -2.7263 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.1040 0.0797 2.1729 0.0999 0.0615 0.2125 0.0105 0.2512 :VZZ002: EFG INSIDE SPHERE 2 = -4.195823 UP TO R = 2.11000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 60.000000 :SUM : SUM OF EIGENVALUES = -103.136029583 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 76.9830719214 = 26.1532874806 sum_i Sigma_oo(i)*n(i)/2= 81.7868815631 *n/2= 81.7988036531 :EORB -0.707899569748 ------- FeSe.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.460630060 Ry :2S 001: 2S -59.385606478 Ry :2PP001: 2P* -51.087680224 Ry :2P 001: 2P -50.170270189 Ry :3S 001: 3S -6.057496591 Ry 2.ATOM Se 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 1418.369 0.000 0.000 -1418.369 :1S 002: 1S -918.025133062 Ry :2S 002: 2S -117.290930402 Ry :2PP002: 2P* -105.138494073 Ry :2P 002: 2P -102.069116921 Ry :3S 002: 3S -14.904349351 Ry :3PP002: 3P* -10.749053629 Ry :3P 002: 3P -10.317506886 Ry ------- FeSe.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.823552 0.000000 14883.056512 14888.880063 :RTO002: 2 54.269788 0.000000 39112.288762 39166.558550 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 6.6158346 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0439753 :NTO002: TOTAL CHARGE IN SPHERE 2 = 31.6467558 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 120.00000 119.99730 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 6.6179638 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0448517 :OTO002: TOTAL CHARGE IN SPHERE 2 = 31.6461664 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 120.00000 120.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0006292 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0005283 :DIS : CHARGE DISTANCE ( 0.0006292 for atom 1 spin 1) 0.0005788 :BIG check (qbig,qrms,qtot) 0.210D-03 0.411D-03 0.579D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 8.77619 DISTAN 0.0001240 :CHARG: CLM CHARGE TOTAL 3.20592 DISTAN 0.0002552 :REDuction and DMIX in Broyd: 1.0988 0.2000 :INFO : Dynamic rescale 0.461D+01 :INFO : Number of Memory Steps 8 Skipping 357 :INFO : Reduction 1.0498 Expected 0.0303 Next 0.0969 All 1.0484 :INFO : Bounds 0.648D-01 0.200D+00 0.103D+01 0.648D-01 :DIRM : MEMORY 8/8 RESCALE 4.614 RED 1.050 PRED 0.030 NEXT 0.097 :INFO : DMIXM and Projections 0.648D-01 0.969D-01 :DIRP : |BROYD|= 0.238D-02 |PRATT|= 0.213D-03 ANGLE= 28.9 DEGREES :DIRB : |BROYD|= 0.113D-01 |PRATT|= 0.100D-02 ANGLE= 28.9 DEGREES MSEC1 MIXING SCHEME WITH 0.065 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 6.6180244 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0446927 :CTO002: TOTAL CHARGE IN SPHERE 2 = 31.6462951 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 120.00000 120.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14812.661718 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 370.210 0.000 0.000 370.210 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 370.210 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 370.210000000 partial forces ------- FeSe.scf0 -------- --------- :ITE882:882. ITERATION --------- :NATO : 2 INDEPENDEND AND 4 TOTAL ATOMS IN UNITCELL SUBSTANCE: FeSe LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.12881 7.12881 10.43450 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 530.28024 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 80 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.31314E+00 :EFG001: EFG = 0.42243 *10**21 V / m**2 V20 TOT/SRF= 0.36583 -0.05170 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.21121 0.00000 0.00000 -0.21121 0.00000 0.00000 0.00000 -0.21121 0.00000 0.00000 -0.21121 0.00000 0.00000 0.00000 0.42243 0.00000 0.00000 0.42243 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 Se VCOUL-ZERO = 0.13075E+00 :EFG002: EFG = -4.15068 *10**21 V / m**2 V20 TOT/SRF= -3.59459 0.01030 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 2.07534 0.00000 0.00000 2.07534 0.00000 0.00000 0.00000 2.07534 0.00000 0.00000 2.07534 0.00000 0.00000 0.00000 -4.15068 0.00000 0.00000 -4.15068 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 1789.930 0.000 0.000 1789.930 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.5510027E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.5510027E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4437622E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4437622E-03 :DEN : DENSITY INTEGRALS = -6223.964438 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.65979 0.65257 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.42759 -0.65979 -0.76780 v5,v5c,v5x 0.17330 0.65257 -0.47928 :VZERY:v0,v0c,v0x -0.69294 0.00000 -0.69294 v5,v5c,v5x -0.69294 0.00000 -0.69294 :VZERX:v0,v0c,v0x 0.07550 0.75344 -0.67793 v5,v5c,v5x 0.07550 0.75344 -0.67793 ------- FeSe.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5675 E(BOTTOM)= -3.605 E(TOP)= -3.530 LOCAL ORBITAL :E2_0001: E( 2)= 0.2350 E(BOTTOM)= -0.010 E(TOP)= 0.480 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Se :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= 0.3000 APW+lo :E2_0002: E( 2)= -3.1250 E(BOTTOM)= -3.160 E(TOP)= -3.090 LOCAL ORBITAL :E0_0002: E( 0)= -1.0100 E(BOTTOM)= -1.550 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 551LOs: 54 RKM= 7.99 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5714354 -3.5714354 -3.5629652 -3.5629652 -3.5593265 :EIG00006: -3.5574462 -3.1218184 -3.1217589 -3.1213047 -3.1212836 :EIG00011: -3.1208961 -3.1208961 -3.1208483 -3.1208483 -3.1201865 :EIG00016: -3.1201431 -0.6606546 -0.5692414 -0.0391694 0.0780215 :EIG00021: 0.0947573 0.0947573 0.1503823 0.1593122 0.1593122 :EIG00026: 0.2837197 0.2866251 0.3283896 0.3442447 0.3442447 :EIG00031: 0.3774754 0.4276105 0.5277964 0.5277964 0.5881741 :EIG00036: 0.7358567 0.7980224 0.8920890 0.8920890 0.9150212 :EIG00041: 1.2867994 1.3449214 1.3578288 1.3700373 1.3755200 :EIG00046: 1.3789475 1.3789475 1.4300732 1.4678446 1.4678446 :EIG00051: 1.5871527 1.5871527 1.6774028 1.7094439 1.8902577 :EIG00056: 1.9661631 ******************************************************** :KPT : NUMBER OF K-POINTS: 819 ------- FeSe.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00022: 22 0.082066 0.146859 2.00000000 :BAN00023: 23 0.100413 0.157699 2.00000000 :BAN00024: 24 0.121193 0.179284 2.00000000 :BAN00025: 25 0.156378 0.239889 2.00000000 :BAN00026: 26 0.201301 0.287512 2.00000000 :BAN00027: 27 0.222301 0.300050 2.00000000 :BAN00028: 28 0.224493 0.328390 2.00000000 :BAN00029: 29 0.268143 0.358187 1.92521117 :BAN00030: 30 0.268145 0.358187 1.86107436 :BAN00031: 31 0.305605 0.453867 0.11780131 :BAN00032: 32 0.305870 0.455103 0.09591316 :BAN00033: 33 0.392275 0.527796 0.00000000 :BAN00034: 34 0.392275 0.527796 0.00000000 :BAN00035: 35 0.588174 0.851679 0.00000000 :BAN00036: 36 0.695035 0.862319 0.00000000 :BAN00037: 37 0.771338 0.970657 0.00000000 Energy to separate low and high energystates: -0.08917 :NLDA : NUMBER OF ELECTRONS = 60.000 :FLDA : F E R M I - ENERGY = 0.82882 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 60.000 :FER : F E R M I - ENERGY = 0.42216 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.045653 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3852 6.4398 6.1765 0.0345 2.1286 4.3111 0.0000 1.3635 1.2240 1.2413 2.3477 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0625 -0.6213 6.0476 -3.5345 0.0564 -0.6157 0.0065 -0.7518 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3227 0.0522 0.3922 0.1027 6.1200 0.2523 0.0281 0.1457 :VZZ001: EFG INSIDE SPHERE 1 = 0.505655 UP TO R = 2.38000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.646683 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.4031 2.187210.0433 0.0107 0.7444 1.4427 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: 1.2990 -0.5904 0.0147 -0.6848 9.9819 -3.1210 0.0002 -2.7264 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.1041 0.0796 2.1724 0.0999 0.0615 0.2124 0.0105 0.2511 :VZZ002: EFG INSIDE SPHERE 2 = -4.190936 UP TO R = 2.11000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 60.000000 :SUM : SUM OF EIGENVALUES = -103.137248827 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 76.9830719214 = 26.1532874806 sum_i Sigma_oo(i)*n(i)/2= 81.7868815631 *n/2= 81.7988036531 :EORB -0.707899569748 ------- FeSe.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.460712444 Ry :2S 001: 2S -59.385698929 Ry :2PP001: 2P* -51.087771178 Ry :2P 001: 2P -50.170361289 Ry :3S 001: 3S -6.057616181 Ry 2.ATOM Se 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 1418.967 0.000 0.000 -1418.967 :1S 002: 1S -918.025060344 Ry :2S 002: 2S -117.290865366 Ry :2PP002: 2P* -105.138428642 Ry :2P 002: 2P -102.069051550 Ry :3S 002: 3S -14.904268262 Ry :3PP002: 3P* -10.748972594 Ry :3P 002: 3P -10.317425558 Ry ------- FeSe.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.824500 0.000000 14883.055177 14888.879677 :RTO002: 2 54.269300 0.000000 39112.289202 39166.558502 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 6.6152860 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0447201 :NTO002: TOTAL CHARGE IN SPHERE 2 = 31.6462853 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 120.00000 119.99730 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 6.6180244 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0446927 :OTO002: TOTAL CHARGE IN SPHERE 2 = 31.6462951 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 120.00000 120.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0001439 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000188 :DIS : CHARGE DISTANCE ( 0.0001439 for atom 1 spin 1) 0.0000814 :BIG check (qbig,qrms,qtot) 0.480D-04 0.726D-04 0.814D-04 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 8.77602 DISTAN 0.0000263 :CHARG: CLM CHARGE TOTAL 3.20594 DISTAN 0.0000202 :REDuction and DMIX in Broyd: 1.0998 0.2000 :INFO : Dynamic rescale 0.423D+01 :INFO : Number of Memory Steps 8 Skipping 358 :INFO : Reduction 0.1602 Expected 0.0969 Next 0.9936 All 0.0880 :INFO : Bounds 0.130D+00 0.200D+00 0.101D+00 0.101D+00 :DIRM : MEMORY 8/8 RESCALE 4.230 RED 0.160 PRED 0.097 NEXT 0.994 :INFO : DMIXM and Projections 0.101D+00 0.994D+00 :DIRP : |BROYD|= 0.572D-04 |PRATT|= 0.645D-04 ANGLE= 18.3 DEGREES :DIRB : |BROYD|= 0.175D-03 |PRATT|= 0.137D-03 ANGLE= 26.6 DEGREES MSEC1 MIXING SCHEME WITH 0.101 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 6.6180155 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0446984 :CTO002: TOTAL CHARGE IN SPHERE 2 = 31.6462938 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 120.00000 120.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14812.661869 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 370.963 0.000 0.000 370.963 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 0.000 370.963 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 370.963000000 partial forces ------- FeSe.scf0 -------- --------- :ITE883:883. ITERATION --------- :NATO : 2 INDEPENDEND AND 4 TOTAL ATOMS IN UNITCELL SUBSTANCE: FeSe LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.12881 7.12881 10.43450 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 530.28024 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 80 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.31315E+00 :EFG001: EFG = 0.42181 *10**21 V / m**2 V20 TOT/SRF= 0.36530 -0.05169 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.21091 0.00000 0.00000 -0.21091 0.00000 0.00000 0.00000 -0.21091 0.00000 0.00000 -0.21091 0.00000 0.00000 0.00000 0.42181 0.00000 0.00000 0.42181 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 Se VCOUL-ZERO = 0.13075E+00 :EFG002: EFG = -4.15162 *10**21 V / m**2 V20 TOT/SRF= -3.59541 0.01029 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 2.07581 0.00000 0.00000 2.07581 0.00000 0.00000 0.00000 2.07581 0.00000 0.00000 2.07581 0.00000 0.00000 0.00000 -4.15162 0.00000 0.00000 -4.15162 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 1789.830 0.000 0.000 1789.830 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.5509899E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.5509899E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4437474E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4437474E-03 :DEN : DENSITY INTEGRALS = -6223.964590 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.65979 0.65257 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.42759 -0.65979 -0.76780 v5,v5c,v5x 0.17330 0.65257 -0.47928 :VZERY:v0,v0c,v0x -0.69294 0.00000 -0.69294 v5,v5c,v5x -0.69294 0.00000 -0.69294 :VZERX:v0,v0c,v0x 0.07550 0.75344 -0.67793 v5,v5c,v5x 0.07550 0.75344 -0.67793 ------- FeSe.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5675 E(BOTTOM)= -3.605 E(TOP)= -3.530 LOCAL ORBITAL :E2_0001: E( 2)= 0.2350 E(BOTTOM)= -0.010 E(TOP)= 0.480 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Se :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= 0.3000 APW+lo :E2_0002: E( 2)= -3.1250 E(BOTTOM)= -3.160 E(TOP)= -3.090 LOCAL ORBITAL :E0_0002: E( 0)= -1.0100 E(BOTTOM)= -1.550 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 551LOs: 54 RKM= 7.99 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5714340 -3.5714340 -3.5629638 -3.5629638 -3.5593248 :EIG00006: -3.5574444 -3.1218190 -3.1217595 -3.1213053 -3.1212842 :EIG00011: -3.1208963 -3.1208963 -3.1208485 -3.1208485 -3.1201865 :EIG00016: -3.1201432 -0.6606549 -0.5692419 -0.0391688 0.0780229 :EIG00021: 0.0947577 0.0947577 0.1503842 0.1593120 0.1593120 :EIG00026: 0.2837206 0.2866256 0.3283912 0.3442456 0.3442456 :EIG00031: 0.3774771 0.4276098 0.5277960 0.5277960 0.5881740 :EIG00036: 0.7358572 0.7980221 0.8920893 0.8920893 0.9150197 :EIG00041: 1.2867987 1.3449202 1.3578284 1.3700361 1.3755195 :EIG00046: 1.3789483 1.3789483 1.4300723 1.4678433 1.4678433 :EIG00051: 1.5871518 1.5871518 1.6774023 1.7094436 1.8902577 :EIG00056: 1.9661629 ******************************************************** :KPT : NUMBER OF K-POINTS: 819 ------- FeSe.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00022: 22 0.082067 0.146858 2.00000000 :BAN00023: 23 0.100414 0.157701 2.00000000 :BAN00024: 24 0.121194 0.179284 2.00000000 :BAN00025: 25 0.156380 0.239890 2.00000000 :BAN00026: 26 0.201302 0.287513 2.00000000 :BAN00027: 27 0.222302 0.300050 2.00000000 :BAN00028: 28 0.224494 0.328391 2.00000000 :BAN00029: 29 0.268145 0.358188 1.92521168 :BAN00030: 30 0.268147 0.358188 1.86107125 :BAN00031: 31 0.305607 0.453867 0.11780289 :BAN00032: 32 0.305872 0.455103 0.09591418 :BAN00033: 33 0.392276 0.527796 0.00000000 :BAN00034: 34 0.392276 0.527796 0.00000000 :BAN00035: 35 0.588174 0.851679 0.00000000 :BAN00036: 36 0.695035 0.862319 0.00000000 :BAN00037: 37 0.771337 0.970656 0.00000000 Energy to separate low and high energystates: -0.08917 :NLDA : NUMBER OF ELECTRONS = 60.000 :FLDA : F E R M I - ENERGY = 0.82882 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 60.000 :FER : F E R M I - ENERGY = 0.42212 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.045935 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3852 6.4398 6.1767 0.0345 2.1287 4.3111 0.0000 1.3637 1.2224 1.2407 2.3499 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0625 -0.6213 6.0476 -3.5345 0.0564 -0.6157 0.0065 -0.7518 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3227 0.0522 0.3922 0.1028 6.1203 0.2524 0.0281 0.1458 :VZZ001: EFG INSIDE SPHERE 1 = 0.396574 UP TO R = 2.38000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.646786 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.4031 2.187310.0433 0.0107 0.7444 1.4429 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: 1.2990 -0.5904 0.0147 -0.6848 9.9819 -3.1210 0.0002 -2.7264 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.1041 0.0794 2.1726 0.1000 0.0615 0.2125 0.0104 0.2511 :VZZ002: EFG INSIDE SPHERE 2 = -4.159929 UP TO R = 2.11000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 60.000000 :SUM : SUM OF EIGENVALUES = -103.135447907 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 76.9686588881 = 26.1517967703 sum_i Sigma_oo(i)*n(i)/2= 81.7774520288 *n/2= 81.7745595053 :EORB -0.706454422452 ------- FeSe.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.460704523 Ry :2S 001: 2S -59.385694489 Ry :2PP001: 2P* -51.087766262 Ry :2P 001: 2P -50.170356416 Ry :3S 001: 3S -6.057614754 Ry 2.ATOM Se 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 1418.912 0.000 0.000 -1418.912 :1S 002: 1S -918.025059284 Ry :2S 002: 2S -117.290864529 Ry :2PP002: 2P* -105.138427746 Ry :2P 002: 2P -102.069050662 Ry :3S 002: 3S -14.904268527 Ry :3PP002: 3P* -10.748972866 Ry :3P 002: 3P -10.317425854 Ry ------- FeSe.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.824573 0.000000 14883.055165 14888.879738 :RTO002: 2 54.270710 0.000000 39112.289163 39166.559872 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 6.6145167 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0450019 :NTO002: TOTAL CHARGE IN SPHERE 2 = 31.6463881 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 120.00000 119.99730 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 6.6180155 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0446984 :OTO002: TOTAL CHARGE IN SPHERE 2 = 31.6462938 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 120.00000 120.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0007367 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0001014 :DIS : CHARGE DISTANCE ( 0.0007367 for atom 1 spin 1) 0.0004190 :BIG check (qbig,qrms,qtot) 0.246D-03 0.372D-03 0.419D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 8.77602 DISTAN 0.0000721 :CHARG: CLM CHARGE TOTAL 3.20594 DISTAN 0.0001677 :REDuction and DMIX in Broyd: 1.0992 0.2000 :INFO : Dynamic rescale 0.425D+01 :INFO : Number of Memory Steps 8 Skipping 359 :INFO : Reduction 6.1886 Expected 0.9936 Next 0.1272 All 7.4317 :INFO : Bounds 0.503D-01 0.200D+00 0.786D+00 0.503D-01 :DIRM : MEMORY 8/8 RESCALE 4.251 RED 6.189 PRED 0.994 NEXT 0.127 :INFO : DMIXM and Projections 0.503D-01 0.127D+00 :DIRP : |BROYD|= 0.263D-04 |PRATT|= 0.888D-04 ANGLE= 75.6 DEGREES :DIRB : |BROYD|= 0.120D-03 |PRATT|= 0.508D-03 ANGLE= 46.6 DEGREES MSEC1 MIXING SCHEME WITH 0.050 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 6.6180223 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0446926 :CTO002: TOTAL CHARGE IN SPHERE 2 = 31.6462962 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 120.00000 120.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14812.658648 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 370.918 0.000 0.000 370.918 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 370.918 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 370.918000000 partial forces ------- FeSe.scf0 -------- --------- :ITE884:884. ITERATION --------- :NATO : 2 INDEPENDEND AND 4 TOTAL ATOMS IN UNITCELL SUBSTANCE: FeSe LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.12881 7.12881 10.43450 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 530.28024 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 80 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.31314E+00 :EFG001: EFG = 0.42144 *10**21 V / m**2 V20 TOT/SRF= 0.36497 -0.05170 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.21072 0.00000 0.00000 -0.21072 0.00000 0.00000 0.00000 -0.21072 0.00000 0.00000 -0.21072 0.00000 0.00000 0.00000 0.42144 0.00000 0.00000 0.42144 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 Se VCOUL-ZERO = 0.13075E+00 :EFG002: EFG = -4.15138 *10**21 V / m**2 V20 TOT/SRF= -3.59520 0.01030 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 2.07569 0.00000 0.00000 2.07569 0.00000 0.00000 0.00000 2.07569 0.00000 0.00000 2.07569 0.00000 0.00000 0.00000 -4.15138 0.00000 0.00000 -4.15138 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 1789.880 0.000 0.000 1789.880 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.5509925E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.5509925E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4437514E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4437514E-03 :DEN : DENSITY INTEGRALS = -6223.964735 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.65979 0.65257 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.42759 -0.65979 -0.76780 v5,v5c,v5x 0.17330 0.65257 -0.47928 :VZERY:v0,v0c,v0x -0.69294 0.00000 -0.69294 v5,v5c,v5x -0.69294 0.00000 -0.69294 :VZERX:v0,v0c,v0x 0.07550 0.75344 -0.67794 v5,v5c,v5x 0.07550 0.75344 -0.67794 ------- FeSe.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5675 E(BOTTOM)= -3.605 E(TOP)= -3.530 LOCAL ORBITAL :E2_0001: E( 2)= 0.2350 E(BOTTOM)= -0.010 E(TOP)= 0.480 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Se :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= 0.3000 APW+lo :E2_0002: E( 2)= -3.1250 E(BOTTOM)= -3.160 E(TOP)= -3.090 LOCAL ORBITAL :E0_0002: E( 0)= -1.0100 E(BOTTOM)= -1.550 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 551LOs: 54 RKM= 7.99 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5714344 -3.5714344 -3.5629642 -3.5629642 -3.5593223 :EIG00006: -3.5574419 -3.1218172 -3.1217577 -3.1213035 -3.1212824 :EIG00011: -3.1208947 -3.1208947 -3.1208469 -3.1208469 -3.1201849 :EIG00016: -3.1201416 -0.6606543 -0.5692410 -0.0391687 0.0780219 :EIG00021: 0.0947583 0.0947583 0.1503827 0.1593127 0.1593127 :EIG00026: 0.2837221 0.2866272 0.3283900 0.3442464 0.3442464 :EIG00031: 0.3774760 0.4276107 0.5277975 0.5277975 0.5881742 :EIG00036: 0.7358569 0.7980233 0.8920890 0.8920890 0.9150213 :EIG00041: 1.2868000 1.3449215 1.3578292 1.3700371 1.3755200 :EIG00046: 1.3789476 1.3789476 1.4300729 1.4678446 1.4678446 :EIG00051: 1.5871529 1.5871529 1.6774022 1.7094442 1.8902574 :EIG00056: 1.9661633 ******************************************************** :KPT : NUMBER OF K-POINTS: 819 ------- FeSe.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00022: 22 0.082067 0.146859 2.00000000 :BAN00023: 23 0.100413 0.157700 2.00000000 :BAN00024: 24 0.121194 0.179284 2.00000000 :BAN00025: 25 0.156378 0.239890 2.00000000 :BAN00026: 26 0.201303 0.287515 2.00000000 :BAN00027: 27 0.222302 0.300051 2.00000000 :BAN00028: 28 0.224494 0.328390 2.00000000 :BAN00029: 29 0.268145 0.358188 1.92521363 :BAN00030: 30 0.268147 0.358188 1.86107903 :BAN00031: 31 0.305608 0.453868 0.11780722 :BAN00032: 32 0.305873 0.455104 0.09591857 :BAN00033: 33 0.392276 0.527798 0.00000000 :BAN00034: 34 0.392276 0.527798 0.00000000 :BAN00035: 35 0.588174 0.851679 0.00000000 :BAN00036: 36 0.695036 0.862319 0.00000000 :BAN00037: 37 0.771338 0.970657 0.00000000 Energy to separate low and high energystates: -0.08917 :NLDA : NUMBER OF ELECTRONS = 60.000 :FLDA : F E R M I - ENERGY = 0.82882 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 60.000 :FER : F E R M I - ENERGY = 0.42212 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.045939 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3852 6.4398 6.1767 0.0345 2.1287 4.3111 0.0000 1.3637 1.2224 1.2407 2.3499 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0625 -0.6213 6.0476 -3.5345 0.0564 -0.6157 0.0065 -0.7518 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3227 0.0522 0.3922 0.1028 6.1203 0.2524 0.0281 0.1458 :VZZ001: EFG INSIDE SPHERE 1 = 0.397388 UP TO R = 2.38000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.646781 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.4031 2.187310.0433 0.0107 0.7444 1.4429 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: 1.2990 -0.5904 0.0147 -0.6848 9.9819 -3.1210 0.0002 -2.7264 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.1041 0.0794 2.1726 0.1000 0.0615 0.2125 0.0104 0.2511 :VZZ002: EFG INSIDE SPHERE 2 = -4.159970 UP TO R = 2.11000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 59.999999 :SUM : SUM OF EIGENVALUES = -103.135399676 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 76.9686588881 = 26.1517967703 sum_i Sigma_oo(i)*n(i)/2= 81.7774520288 *n/2= 81.7745595053 :EORB -0.706454422452 ------- FeSe.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.460702891 Ry :2S 001: 2S -59.385692154 Ry :2PP001: 2P* -51.087763994 Ry :2P 001: 2P -50.170354143 Ry :3S 001: 3S -6.057613995 Ry 2.ATOM Se 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 1418.933 0.000 0.000 -1418.933 :1S 002: 1S -918.025058257 Ry :2S 002: 2S -117.290863361 Ry :2PP002: 2P* -105.138426613 Ry :2P 002: 2P -102.069049524 Ry :3S 002: 3S -14.904266844 Ry :3PP002: 3P* -10.748971185 Ry :3P 002: 3P -10.317424165 Ry ------- FeSe.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.824592 0.000000 14883.055090 14888.879681 :RTO002: 2 54.270705 0.000000 39112.289189 39166.559894 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 6.6145160 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0450063 :NTO002: TOTAL CHARGE IN SPHERE 2 = 31.6463837 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 120.00000 119.99730 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 6.6180223 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0446926 :OTO002: TOTAL CHARGE IN SPHERE 2 = 31.6462962 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 120.00000 120.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0007233 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000974 :DIS : CHARGE DISTANCE ( 0.0007233 for atom 1 spin 1) 0.0004103 :BIG check (qbig,qrms,qtot) 0.241D-03 0.365D-03 0.410D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 8.77601 DISTAN 0.0000714 :CHARG: CLM CHARGE TOTAL 3.20594 DISTAN 0.0001653 :REDuction and DMIX in Broyd: 1.0992 0.2000 :INFO : Dynamic rescale 0.427D+01 :INFO : Number of Memory Steps 8 Skipping 360 :INFO : Reduction 0.9880 Expected 0.1272 Next 0.1103 All 0.9860 :INFO : Bounds 0.510D-01 0.200D+00 0.907D+00 0.510D-01 :DIRM : MEMORY 8/8 RESCALE 4.273 RED 0.988 PRED 0.127 NEXT 0.110 :INFO : DMIXM and Projections 0.510D-01 0.110D+00 :DIRP : |BROYD|= 0.176D-03 |PRATT|= 0.897D-04 ANGLE= 104.6 DEGREES :DIRB : |BROYD|= 0.877D-03 |PRATT|= 0.508D-03 ANGLE= 132.9 DEGREES MSEC1 MIXING SCHEME WITH 0.051 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 6.6179818 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0447275 :CTO002: TOTAL CHARGE IN SPHERE 2 = 31.6462816 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 120.00000 120.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14812.658649 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 370.947 0.000 0.000 370.947 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 0.000 370.947 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 370.947000000 partial forces ------- FeSe.scf0 -------- --------- :ITE885:885. ITERATION --------- :NATO : 2 INDEPENDEND AND 4 TOTAL ATOMS IN UNITCELL SUBSTANCE: FeSe LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.12881 7.12881 10.43450 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 530.28024 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 80 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.31316E+00 :EFG001: EFG = 0.42367 *10**21 V / m**2 V20 TOT/SRF= 0.36691 -0.05164 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.21183 0.00000 0.00000 -0.21183 0.00000 0.00000 0.00000 -0.21183 0.00000 0.00000 -0.21183 0.00000 0.00000 0.00000 0.42367 0.00000 0.00000 0.42367 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 Se VCOUL-ZERO = 0.13074E+00 :EFG002: EFG = -4.15315 *10**21 V / m**2 V20 TOT/SRF= -3.59673 0.01027 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 2.07657 0.00000 0.00000 2.07657 0.00000 0.00000 0.00000 2.07657 0.00000 0.00000 2.07657 0.00000 0.00000 0.00000 -4.15315 0.00000 0.00000 -4.15315 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 1789.543 0.000 0.000 1789.543 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.5509653E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.5509653E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4437195E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4437195E-03 :DEN : DENSITY INTEGRALS = -6223.963376 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.65974 0.65256 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.42755 -0.65974 -0.76781 v5,v5c,v5x 0.17328 0.65256 -0.47928 :VZERY:v0,v0c,v0x -0.69294 0.00000 -0.69294 v5,v5c,v5x -0.69294 0.00000 -0.69294 :VZERX:v0,v0c,v0x 0.07550 0.75344 -0.67793 v5,v5c,v5x 0.07550 0.75344 -0.67793 ------- FeSe.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5675 E(BOTTOM)= -3.605 E(TOP)= -3.530 LOCAL ORBITAL :E2_0001: E( 2)= 0.2350 E(BOTTOM)= -0.010 E(TOP)= 0.480 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Se :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= 0.3000 APW+lo :E2_0002: E( 2)= -3.1250 E(BOTTOM)= -3.160 E(TOP)= -3.090 LOCAL ORBITAL :E0_0002: E( 0)= -1.0100 E(BOTTOM)= -1.550 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 551LOs: 54 RKM= 7.99 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5714383 -3.5714383 -3.5629683 -3.5629683 -3.5593439 :EIG00006: -3.5574636 -3.1218293 -3.1217698 -3.1213156 -3.1212945 :EIG00011: -3.1209054 -3.1209054 -3.1208576 -3.1208576 -3.1201952 :EIG00016: -3.1201519 -0.6606582 -0.5692463 -0.0391699 0.0780256 :EIG00021: 0.0947519 0.0947519 0.1503879 0.1593073 0.1593073 :EIG00026: 0.2837087 0.2866138 0.3283918 0.3442371 0.3442371 :EIG00031: 0.3774770 0.4276040 0.5277857 0.5277857 0.5881727 :EIG00036: 0.7358563 0.7980144 0.8920900 0.8920900 0.9150112 :EIG00041: 1.2867913 1.3449124 1.3578238 1.3700296 1.3755161 :EIG00046: 1.3789512 1.3789512 1.4300691 1.4678360 1.4678360 :EIG00051: 1.5871449 1.5871449 1.6774021 1.7094396 1.8902591 :EIG00056: 1.9661594 ******************************************************** :KPT : NUMBER OF K-POINTS: 819 ------- FeSe.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00022: 22 0.082061 0.146855 2.00000000 :BAN00023: 23 0.100413 0.157704 2.00000000 :BAN00024: 24 0.121191 0.179279 2.00000000 :BAN00025: 25 0.156383 0.239889 2.00000000 :BAN00026: 26 0.201297 0.287501 2.00000000 :BAN00027: 27 0.222304 0.300038 2.00000000 :BAN00028: 28 0.224490 0.328392 2.00000000 :BAN00029: 29 0.268140 0.358180 1.92521845 :BAN00030: 30 0.268140 0.358180 1.86106793 :BAN00031: 31 0.305597 0.453860 0.11780522 :BAN00032: 32 0.305862 0.455096 0.09590841 :BAN00033: 33 0.392269 0.527786 0.00000000 :BAN00034: 34 0.392269 0.527786 0.00000000 :BAN00035: 35 0.588173 0.851676 0.00000000 :BAN00036: 36 0.695029 0.862314 0.00000000 :BAN00037: 37 0.771332 0.970654 0.00000000 Energy to separate low and high energystates: -0.08917 :NLDA : NUMBER OF ELECTRONS = 60.000 :FLDA : F E R M I - ENERGY = 0.82881 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 60.000 :FER : F E R M I - ENERGY = 0.42211 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.045937 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3852 6.4398 6.1768 0.0345 2.1287 4.3111 0.0000 1.3637 1.2224 1.2407 2.3500 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0625 -0.6213 6.0476 -3.5345 0.0564 -0.6157 0.0065 -0.7518 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3227 0.0522 0.3922 0.1028 6.1203 0.2524 0.0281 0.1458 :VZZ001: EFG INSIDE SPHERE 1 = 0.392342 UP TO R = 2.38000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.646797 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.4031 2.187310.0433 0.0107 0.7444 1.4429 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: 1.2990 -0.5904 0.0147 -0.6848 9.9819 -3.1210 0.0002 -2.7264 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.1041 0.0794 2.1726 0.1000 0.0615 0.2125 0.0104 0.2511 :VZZ002: EFG INSIDE SPHERE 2 = -4.159620 UP TO R = 2.11000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 60.000000 :SUM : SUM OF EIGENVALUES = -103.135863534 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 76.9686588881 = 26.1517967703 sum_i Sigma_oo(i)*n(i)/2= 81.7774520288 *n/2= 81.7745595053 :EORB -0.706454422452 ------- FeSe.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.460723849 Ry :2S 001: 2S -59.385717396 Ry :2PP001: 2P* -51.087788900 Ry :2P 001: 2P -50.170379070 Ry :3S 001: 3S -6.057625446 Ry 2.ATOM Se 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 1418.788 0.000 0.000 -1418.788 :1S 002: 1S -918.025067058 Ry :2S 002: 2S -117.290872752 Ry :2PP002: 2P* -105.138435856 Ry :2P 002: 2P -102.069058786 Ry :3S 002: 3S -14.904278160 Ry :3PP002: 3P* -10.748982481 Ry :3P 002: 3P -10.317435480 Ry ------- FeSe.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.824473 0.000000 14883.055629 14888.880102 :RTO002: 2 54.270727 0.000000 39112.289062 39166.559789 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 6.6144916 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0450034 :NTO002: TOTAL CHARGE IN SPHERE 2 = 31.6463992 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 120.00000 119.99730 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 6.6179818 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0447275 :OTO002: TOTAL CHARGE IN SPHERE 2 = 31.6462816 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 120.00000 120.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0008431 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0001159 :DIS : CHARGE DISTANCE ( 0.0008431 for atom 1 spin 1) 0.0004795 :BIG check (qbig,qrms,qtot) 0.281D-03 0.426D-03 0.480D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 8.77604 DISTAN 0.0000764 :CHARG: CLM CHARGE TOTAL 3.20594 DISTAN 0.0001856 :REDuction and DMIX in Broyd: 1.0990 0.2000 :INFO : Dynamic rescale 0.431D+01 :INFO : Number of Memory Steps 8 Skipping 361 :INFO : Reduction 1.0964 Expected 0.1103 Next 0.1000 All 1.1209 :INFO : Bounds 0.455D-01 0.200D+00 0.100D+01 0.455D-01 :DIRM : MEMORY 8/8 RESCALE 4.306 RED 1.096 PRED 0.110 NEXT 0.100 :INFO : DMIXM and Projections 0.455D-01 0.100D+00 :DIRP : |BROYD|= 0.149D-04 |PRATT|= 0.862D-04 ANGLE= 143.8 DEGREES :DIRB : |BROYD|= 0.779D-04 |PRATT|= 0.508D-03 ANGLE= 148.1 DEGREES MSEC1 MIXING SCHEME WITH 0.046 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 6.6179835 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0447279 :CTO002: TOTAL CHARGE IN SPHERE 2 = 31.6462804 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 120.00000 120.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14812.658648 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 370.755 0.000 0.000 370.755 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 0.000 370.755 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 370.755000000 partial forces ------- FeSe.scf0 -------- --------- :ITE886:886. ITERATION --------- :NATO : 2 INDEPENDEND AND 4 TOTAL ATOMS IN UNITCELL SUBSTANCE: FeSe LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.12881 7.12881 10.43450 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 530.28024 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 80 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.31316E+00 :EFG001: EFG = 0.42454 *10**21 V / m**2 V20 TOT/SRF= 0.36766 -0.05164 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.21227 0.00000 0.00000 -0.21227 0.00000 0.00000 0.00000 -0.21227 0.00000 0.00000 -0.21227 0.00000 0.00000 0.00000 0.42454 0.00000 0.00000 0.42454 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 Se VCOUL-ZERO = 0.13074E+00 :EFG002: EFG = -4.15320 *10**21 V / m**2 V20 TOT/SRF= -3.59678 0.01027 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 2.07660 0.00000 0.00000 2.07660 0.00000 0.00000 0.00000 2.07660 0.00000 0.00000 2.07660 0.00000 0.00000 0.00000 -4.15320 0.00000 0.00000 -4.15320 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 1789.535 0.000 0.000 1789.535 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.5509701E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.5509701E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4437233E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4437233E-03 :DEN : DENSITY INTEGRALS = -6223.963100 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.65974 0.65256 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.42755 -0.65974 -0.76781 v5,v5c,v5x 0.17328 0.65256 -0.47928 :VZERY:v0,v0c,v0x -0.69294 0.00000 -0.69294 v5,v5c,v5x -0.69294 0.00000 -0.69294 :VZERX:v0,v0c,v0x 0.07550 0.75344 -0.67793 v5,v5c,v5x 0.07550 0.75344 -0.67793 ------- FeSe.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5675 E(BOTTOM)= -3.605 E(TOP)= -3.530 LOCAL ORBITAL :E2_0001: E( 2)= 0.2350 E(BOTTOM)= -0.010 E(TOP)= 0.480 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Se :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= 0.3000 APW+lo :E2_0002: E( 2)= -3.1250 E(BOTTOM)= -3.160 E(TOP)= -3.090 LOCAL ORBITAL :E0_0002: E( 0)= -1.0100 E(BOTTOM)= -1.550 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 551LOs: 54 RKM= 7.99 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5714397 -3.5714397 -3.5629697 -3.5629697 -3.5593489 :EIG00006: -3.5574686 -3.1218307 -3.1217711 -3.1213169 -3.1212959 :EIG00011: -3.1209067 -3.1209067 -3.1208589 -3.1208589 -3.1201965 :EIG00016: -3.1201532 -0.6606584 -0.5692467 -0.0391702 0.0780256 :EIG00021: 0.0947506 0.0947506 0.1503878 0.1593065 0.1593065 :EIG00026: 0.2837056 0.2866110 0.3283914 0.3442349 0.3442349 :EIG00031: 0.3774763 0.4276035 0.5277840 0.5277840 0.5881727 :EIG00036: 0.7358561 0.7980132 0.8920902 0.8920902 0.9150104 :EIG00041: 1.2867905 1.3449118 1.3578234 1.3700291 1.3755160 :EIG00046: 1.3789514 1.3789514 1.4300691 1.4678355 1.4678355 :EIG00051: 1.5871442 1.5871442 1.6774021 1.7094391 1.8902592 :EIG00056: 1.9661590 ******************************************************** :KPT : NUMBER OF K-POINTS: 819 ------- FeSe.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00022: 22 0.082059 0.146854 2.00000000 :BAN00023: 23 0.100413 0.157704 2.00000000 :BAN00024: 24 0.121190 0.179278 2.00000000 :BAN00025: 25 0.156383 0.239888 2.00000000 :BAN00026: 26 0.201296 0.287498 2.00000000 :BAN00027: 27 0.222303 0.300036 2.00000000 :BAN00028: 28 0.224489 0.328391 2.00000000 :BAN00029: 29 0.268138 0.358179 1.92521737 :BAN00030: 30 0.268138 0.358179 1.86106495 :BAN00031: 31 0.305594 0.453858 0.11780137 :BAN00032: 32 0.305859 0.455094 0.09590407 :BAN00033: 33 0.392267 0.527784 0.00000000 :BAN00034: 34 0.392267 0.527784 0.00000000 :BAN00035: 35 0.588173 0.851676 0.00000000 :BAN00036: 36 0.695028 0.862314 0.00000000 :BAN00037: 37 0.771332 0.970653 0.00000000 Energy to separate low and high energystates: -0.08917 :NLDA : NUMBER OF ELECTRONS = 60.000 :FLDA : F E R M I - ENERGY = 0.82881 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 60.000 :FER : F E R M I - ENERGY = 0.42211 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.045945 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3852 6.4398 6.1768 0.0345 2.1287 4.3111 0.0000 1.3637 1.2223 1.2407 2.3500 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0625 -0.6213 6.0476 -3.5345 0.0564 -0.6157 0.0065 -0.7518 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3227 0.0522 0.3922 0.1028 6.1203 0.2524 0.0281 0.1458 :VZZ001: EFG INSIDE SPHERE 1 = 0.391271 UP TO R = 2.38000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.646794 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.4031 2.187310.0433 0.0107 0.7444 1.4429 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: 1.2990 -0.5904 0.0147 -0.6848 9.9819 -3.1210 0.0002 -2.7264 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.1041 0.0794 2.1726 0.1000 0.0615 0.2125 0.0104 0.2511 :VZZ002: EFG INSIDE SPHERE 2 = -4.159546 UP TO R = 2.11000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 60.000000 :SUM : SUM OF EIGENVALUES = -103.135949226 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 76.9686588881 = 26.1517967703 sum_i Sigma_oo(i)*n(i)/2= 81.7774520288 *n/2= 81.7745595053 :EORB -0.706454422452 ------- FeSe.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.460730223 Ry :2S 001: 2S -59.385723179 Ry :2PP001: 2P* -51.087794803 Ry :2P 001: 2P -50.170384961 Ry :3S 001: 3S -6.057628242 Ry 2.ATOM Se 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 1418.787 0.000 0.000 -1418.787 :1S 002: 1S -918.025069234 Ry :2S 002: 2S -117.290874686 Ry :2PP002: 2P* -105.138437835 Ry :2P 002: 2P -102.069060758 Ry :3S 002: 3S -14.904279520 Ry :3PP002: 3P* -10.748983837 Ry :3P 002: 3P -10.317436824 Ry ------- FeSe.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.824465 0.000000 14883.055687 14888.880152 :RTO002: 2 54.270733 0.000000 39112.289078 39166.559811 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 6.6144797 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0450120 :NTO002: TOTAL CHARGE IN SPHERE 2 = 31.6463965 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 120.00000 119.99730 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 6.6179835 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0447279 :OTO002: TOTAL CHARGE IN SPHERE 2 = 31.6462804 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 120.00000 120.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0008601 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0001149 :DIS : CHARGE DISTANCE ( 0.0008601 for atom 1 spin 1) 0.0004875 :BIG check (qbig,qrms,qtot) 0.287D-03 0.434D-03 0.488D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 8.77604 DISTAN 0.0000770 :CHARG: CLM CHARGE TOTAL 3.20594 DISTAN 0.0001889 :REDuction and DMIX in Broyd: 1.0990 0.2000 :INFO : Dynamic rescale 0.434D+01 :INFO : Number of Memory Steps 8 Skipping 362 :INFO : Reduction 1.0134 Expected 0.1000 Next 0.0896 All 1.0178 :INFO : Bounds 0.447D-01 0.200D+00 0.112D+01 0.447D-01 :DIRM : MEMORY 8/8 RESCALE 4.339 RED 1.013 PRED 0.100 NEXT 0.090 :INFO : DMIXM and Projections 0.447D-01 0.896D-01 :DIRP : |BROYD|= 0.113D-03 |PRATT|= 0.861D-04 ANGLE= 38.7 DEGREES :DIRB : |BROYD|= 0.550D-03 |PRATT|= 0.508D-03 ANGLE= 23.3 DEGREES MSEC1 MIXING SCHEME WITH 0.045 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 6.6179828 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0447178 :CTO002: TOTAL CHARGE IN SPHERE 2 = 31.6462909 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 120.00000 120.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14812.658650 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 370.748 0.000 0.000 370.748 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 370.748 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 370.748000000 partial forces ------- FeSe.scf0 -------- --------- :ITE887:887. ITERATION --------- :NATO : 2 INDEPENDEND AND 4 TOTAL ATOMS IN UNITCELL SUBSTANCE: FeSe LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.12881 7.12881 10.43450 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 530.28024 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 80 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.31315E+00 :EFG001: EFG = 0.41932 *10**21 V / m**2 V20 TOT/SRF= 0.36314 -0.05166 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.20966 0.00000 0.00000 -0.20966 0.00000 0.00000 0.00000 -0.20966 0.00000 0.00000 -0.20966 0.00000 0.00000 0.00000 0.41932 0.00000 0.00000 0.41932 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 Se VCOUL-ZERO = 0.13075E+00 :EFG002: EFG = -4.15282 *10**21 V / m**2 V20 TOT/SRF= -3.59645 0.01028 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 2.07641 0.00000 0.00000 2.07641 0.00000 0.00000 0.00000 2.07641 0.00000 0.00000 2.07641 0.00000 0.00000 0.00000 -4.15282 0.00000 0.00000 -4.15282 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 1789.596 0.000 0.000 1789.596 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.5509478E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.5509478E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4437102E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4437102E-03 :DEN : DENSITY INTEGRALS = -6223.964816 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.65976 0.65256 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.42757 -0.65976 -0.76781 v5,v5c,v5x 0.17329 0.65256 -0.47928 :VZERY:v0,v0c,v0x -0.69294 0.00000 -0.69294 v5,v5c,v5x -0.69294 0.00000 -0.69294 :VZERX:v0,v0c,v0x 0.07550 0.75344 -0.67794 v5,v5c,v5x 0.07550 0.75344 -0.67794 ------- FeSe.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5675 E(BOTTOM)= -3.605 E(TOP)= -3.530 LOCAL ORBITAL :E2_0001: E( 2)= 0.2350 E(BOTTOM)= -0.010 E(TOP)= 0.480 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Se :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= 0.3000 APW+lo :E2_0002: E( 2)= -3.1250 E(BOTTOM)= -3.160 E(TOP)= -3.090 LOCAL ORBITAL :E0_0002: E( 0)= -1.0100 E(BOTTOM)= -1.550 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 551LOs: 54 RKM= 7.99 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5714318 -3.5714318 -3.5629616 -3.5629616 -3.5593178 :EIG00006: -3.5574374 -3.1218212 -3.1217617 -3.1213074 -3.1212864 :EIG00011: -3.1208976 -3.1208976 -3.1208498 -3.1208498 -3.1201876 :EIG00016: -3.1201443 -0.6606561 -0.5692434 -0.0391679 0.0780249 :EIG00021: 0.0947593 0.0947593 0.1503875 0.1593116 0.1593116 :EIG00026: 0.2837248 0.2866286 0.3283934 0.3442484 0.3442484 :EIG00031: 0.3774796 0.4276076 0.5277955 0.5277955 0.5881734 :EIG00036: 0.7358577 0.7980216 0.8920891 0.8920891 0.9150168 :EIG00041: 1.2867966 1.3449168 1.3578269 1.3700328 1.3755176 :EIG00046: 1.3789496 1.3789496 1.4300702 1.4678399 1.4678399 :EIG00051: 1.5871492 1.5871492 1.6774016 1.7094427 1.8902579 :EIG00056: 1.9661619 ******************************************************** :KPT : NUMBER OF K-POINTS: 819 ------- FeSe.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00022: 22 0.082068 0.146857 2.00000000 :BAN00023: 23 0.100415 0.157704 2.00000000 :BAN00024: 24 0.121195 0.179284 2.00000000 :BAN00025: 25 0.156383 0.239894 2.00000000 :BAN00026: 26 0.201306 0.287518 2.00000000 :BAN00027: 27 0.222306 0.300051 2.00000000 :BAN00028: 28 0.224498 0.328393 2.00000000 :BAN00029: 29 0.268149 0.358191 1.92520856 :BAN00030: 30 0.268152 0.358191 1.86105929 :BAN00031: 31 0.305611 0.453867 0.11780416 :BAN00032: 32 0.305876 0.455103 0.09591616 :BAN00033: 33 0.392279 0.527795 0.00000000 :BAN00034: 34 0.392279 0.527795 0.00000000 :BAN00035: 35 0.588173 0.851678 0.00000000 :BAN00036: 36 0.695035 0.862317 0.00000000 :BAN00037: 37 0.771335 0.970656 0.00000000 Energy to separate low and high energystates: -0.08917 :NLDA : NUMBER OF ELECTRONS = 60.000 :FLDA : F E R M I - ENERGY = 0.82882 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 60.000 :FER : F E R M I - ENERGY = 0.42212 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.045901 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3852 6.4398 6.1767 0.0345 2.1287 4.3111 0.0000 1.3637 1.2224 1.2407 2.3499 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0625 -0.6213 6.0476 -3.5345 0.0564 -0.6157 0.0065 -0.7518 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3227 0.0522 0.3922 0.1028 6.1203 0.2524 0.0281 0.1458 :VZZ001: EFG INSIDE SPHERE 1 = 0.398087 UP TO R = 2.38000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.646804 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.4031 2.187310.0433 0.0107 0.7444 1.4429 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: 1.2990 -0.5904 0.0147 -0.6848 9.9819 -3.1210 0.0002 -2.7264 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.1041 0.0794 2.1726 0.1000 0.0615 0.2125 0.0104 0.2511 :VZZ002: EFG INSIDE SPHERE 2 = -4.159873 UP TO R = 2.11000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 60.000000 :SUM : SUM OF EIGENVALUES = -103.135400197 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 76.9686588881 = 26.1517967703 sum_i Sigma_oo(i)*n(i)/2= 81.7774520288 *n/2= 81.7745595053 :EORB -0.706454422452 ------- FeSe.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.460691588 Ry :2S 001: 2S -59.385687207 Ry :2PP001: 2P* -51.087758213 Ry :2P 001: 2P -50.170348433 Ry :3S 001: 3S -6.057611200 Ry 2.ATOM Se 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 1418.785 0.000 0.000 -1418.785 :1S 002: 1S -918.025057650 Ry :2S 002: 2S -117.290863789 Ry :2PP002: 2P* -105.138426829 Ry :2P 002: 2P -102.069049769 Ry :3S 002: 3S -14.904270088 Ry :3PP002: 3P* -10.748974436 Ry :3P 002: 3P -10.317427466 Ry ------- FeSe.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.824529 0.000000 14883.055232 14888.879761 :RTO002: 2 54.270687 0.000000 39112.289063 39166.559750 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 6.6145484 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0449676 :NTO002: TOTAL CHARGE IN SPHERE 2 = 31.6464066 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 120.00000 119.99730 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 6.6179828 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0447178 :OTO002: TOTAL CHARGE IN SPHERE 2 = 31.6462909 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 120.00000 120.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0007467 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0001147 :DIS : CHARGE DISTANCE ( 0.0007467 for atom 1 spin 1) 0.0004307 :BIG check (qbig,qrms,qtot) 0.249D-03 0.378D-03 0.431D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 8.77602 DISTAN 0.0000720 :CHARG: CLM CHARGE TOTAL 3.20594 DISTAN 0.0001667 :REDuction and DMIX in Broyd: 1.0991 0.2000 :INFO : Dynamic rescale 0.436D+01 :INFO : Number of Memory Steps 8 Skipping 363 :INFO : Reduction 0.9091 Expected 0.0896 Next 0.0820 All 0.8840 :INFO : Bounds 0.506D-01 0.200D+00 0.122D+01 0.506D-01 :DIRM : MEMORY 8/8 RESCALE 4.363 RED 0.909 PRED 0.090 NEXT 0.082 :INFO : DMIXM and Projections 0.506D-01 0.820D-01 :DIRP : |BROYD|= 0.184D-03 |PRATT|= 0.916D-04 ANGLE= 52.2 DEGREES :DIRB : |BROYD|= 0.532D-03 |PRATT|= 0.508D-03 ANGLE= 32.6 DEGREES MSEC1 MIXING SCHEME WITH 0.051 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 6.6179792 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0447077 :CTO002: TOTAL CHARGE IN SPHERE 2 = 31.6463028 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 120.00000 120.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14812.658640 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 370.811 0.000 0.000 370.811 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 370.811 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 370.811000000 partial forces ------- FeSe.scf0 -------- --------- :ITE888:888. ITERATION --------- :NATO : 2 INDEPENDEND AND 4 TOTAL ATOMS IN UNITCELL SUBSTANCE: FeSe LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.12881 7.12881 10.43450 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 530.28024 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 80 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.31315E+00 :EFG001: EFG = 0.41452 *10**21 V / m**2 V20 TOT/SRF= 0.35899 -0.05166 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.20726 0.00000 0.00000 -0.20726 0.00000 0.00000 0.00000 -0.20726 0.00000 0.00000 -0.20726 0.00000 0.00000 0.00000 0.41452 0.00000 0.00000 0.41452 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 Se VCOUL-ZERO = 0.13075E+00 :EFG002: EFG = -4.15358 *10**21 V / m**2 V20 TOT/SRF= -3.59710 0.01028 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 2.07679 0.00000 0.00000 2.07679 0.00000 0.00000 0.00000 2.07679 0.00000 0.00000 2.07679 0.00000 0.00000 0.00000 -4.15358 0.00000 0.00000 -4.15358 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 1789.437 0.000 0.000 1789.437 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.5509135E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.5509135E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4436928E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4436928E-03 :DEN : DENSITY INTEGRALS = -6223.965962 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.65977 0.65257 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.42758 -0.65977 -0.76780 v5,v5c,v5x 0.17329 0.65257 -0.47928 :VZERY:v0,v0c,v0x -0.69294 0.00000 -0.69294 v5,v5c,v5x -0.69294 0.00000 -0.69294 :VZERX:v0,v0c,v0x 0.07550 0.75344 -0.67794 v5,v5c,v5x 0.07550 0.75344 -0.67794 ------- FeSe.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5675 E(BOTTOM)= -3.605 E(TOP)= -3.530 LOCAL ORBITAL :E2_0001: E( 2)= 0.2350 E(BOTTOM)= -0.010 E(TOP)= 0.480 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Se :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= 0.3000 APW+lo :E2_0002: E( 2)= -3.1250 E(BOTTOM)= -3.160 E(TOP)= -3.090 LOCAL ORBITAL :E0_0002: E( 0)= -1.0100 E(BOTTOM)= -1.550 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 551LOs: 54 RKM= 7.99 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5714289 -3.5714289 -3.5629587 -3.5629587 -3.5592957 :EIG00006: -3.5574152 -3.1218140 -3.1217545 -3.1213001 -3.1212790 :EIG00011: -3.1208904 -3.1208904 -3.1208426 -3.1208426 -3.1201804 :EIG00016: -3.1201371 -0.6606532 -0.5692397 -0.0391653 0.0780242 :EIG00021: 0.0947653 0.0947653 0.1503855 0.1593155 0.1593155 :EIG00026: 0.2837372 0.2866401 0.3283924 0.3442573 0.3442573 :EIG00031: 0.3774793 0.4276103 0.5278033 0.5278033 0.5881745 :EIG00036: 0.7358582 0.7980277 0.8920884 0.8920884 0.9150208 :EIG00041: 1.2868010 1.3449203 1.3578303 1.3700346 1.3755187 :EIG00046: 1.3789487 1.3789487 1.4300709 1.4678426 1.4678426 :EIG00051: 1.5871524 1.5871524 1.6773995 1.7094455 1.8902562 :EIG00056: 1.9661630 ******************************************************** :KPT : NUMBER OF K-POINTS: 819 ------- FeSe.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00022: 22 0.082073 0.146859 2.00000000 :BAN00023: 23 0.100415 0.157703 2.00000000 :BAN00024: 24 0.121199 0.179289 2.00000000 :BAN00025: 25 0.156381 0.239896 2.00000000 :BAN00026: 26 0.201313 0.287530 2.00000000 :BAN00027: 27 0.222307 0.300061 2.00000000 :BAN00028: 28 0.224504 0.328392 2.00000000 :BAN00029: 29 0.268155 0.358199 1.92520268 :BAN00030: 30 0.268161 0.358199 1.86105997 :BAN00031: 31 0.305622 0.453873 0.11780972 :BAN00032: 32 0.305887 0.455109 0.09592763 :BAN00033: 33 0.392287 0.527803 0.00000000 :BAN00034: 34 0.392287 0.527803 0.00000000 :BAN00035: 35 0.588174 0.851681 0.00000000 :BAN00036: 36 0.695038 0.862318 0.00000000 :BAN00037: 37 0.771337 0.970657 0.00000000 Energy to separate low and high energystates: -0.08917 :NLDA : NUMBER OF ELECTRONS = 60.000 :FLDA : F E R M I - ENERGY = 0.82883 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 60.000 :FER : F E R M I - ENERGY = 0.42212 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.045878 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3852 6.4398 6.1767 0.0345 2.1287 4.3111 0.0000 1.3636 1.2225 1.2408 2.3498 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0625 -0.6212 6.0476 -3.5345 0.0564 -0.6157 0.0065 -0.7518 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3227 0.0522 0.3922 0.1028 6.1202 0.2524 0.0281 0.1458 :VZZ001: EFG INSIDE SPHERE 1 = 0.403802 UP TO R = 2.38000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.646804 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.4031 2.187310.0433 0.0107 0.7444 1.4429 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: 1.2990 -0.5904 0.0147 -0.6848 9.9819 -3.1210 0.0002 -2.7264 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.1041 0.0794 2.1726 0.1000 0.0615 0.2125 0.0104 0.2511 :VZZ002: EFG INSIDE SPHERE 2 = -4.160022 UP TO R = 2.11000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 60.000000 :SUM : SUM OF EIGENVALUES = -103.135024036 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 76.9686588881 = 26.1517967703 sum_i Sigma_oo(i)*n(i)/2= 81.7774520288 *n/2= 81.7745595053 :EORB -0.706454422452 ------- FeSe.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.460662688 Ry :2S 001: 2S -59.385662160 Ry :2PP001: 2P* -51.087732471 Ry :2P 001: 2P -50.170322758 Ry :3S 001: 3S -6.057600994 Ry 2.ATOM Se 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 1418.648 0.000 0.000 -1418.648 :1S 002: 1S -918.025053652 Ry :2S 002: 2S -117.290858944 Ry :2PP002: 2P* -105.138422181 Ry :2P 002: 2P -102.069045095 Ry :3S 002: 3S -14.904262664 Ry :3PP002: 3P* -10.748967042 Ry :3P 002: 3P -10.317420042 Ry ------- FeSe.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.824577 0.000000 14883.054820 14888.879398 :RTO002: 2 54.270592 0.000000 39112.289191 39166.559782 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 6.6145939 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0449445 :NTO002: TOTAL CHARGE IN SPHERE 2 = 31.6464069 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 120.00000 119.99730 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 6.6179792 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0447077 :OTO002: TOTAL CHARGE IN SPHERE 2 = 31.6463028 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 120.00000 120.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0006778 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0001051 :DIS : CHARGE DISTANCE ( 0.0006778 for atom 1 spin 1) 0.0003915 :BIG check (qbig,qrms,qtot) 0.226D-03 0.343D-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 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 8.77596 DISTAN 0.0000663 :CHARG: CLM CHARGE TOTAL 3.20594 DISTAN 0.0001505 :REDuction and DMIX in Broyd: 1.0992 0.2000 :INFO : Dynamic rescale 0.438D+01 :INFO : Number of Memory Steps 8 Skipping 364 :INFO : Reduction 0.9114 Expected 0.0820 Next 0.0553 All 0.9035 :INFO : Bounds 0.560D-01 0.200D+00 0.181D+01 0.560D-01 :DIRM : MEMORY 8/8 RESCALE 4.383 RED 0.911 PRED 0.082 NEXT 0.055 :INFO : DMIXM and Projections 0.560D-01 0.553D-01 :DIRP : |BROYD|= 0.344D-03 |PRATT|= 0.936D-04 ANGLE= 53.7 DEGREES :DIRB : |BROYD|= 0.907D-03 |PRATT|= 0.509D-03 ANGLE= 39.6 DEGREES MSEC1 MIXING SCHEME WITH 0.056 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 6.6179603 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0446964 :CTO002: TOTAL CHARGE IN SPHERE 2 = 31.6463235 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 120.00000 120.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14812.658635 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 370.789 0.000 0.000 370.789 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 0.000 370.789 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 370.789000000 partial forces ------- FeSe.scf0 -------- --------- :ITE889:889. ITERATION --------- :NATO : 2 INDEPENDEND AND 4 TOTAL ATOMS IN UNITCELL SUBSTANCE: FeSe LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.12881 7.12881 10.43450 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 530.28024 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 80 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.31314E+00 :EFG001: EFG = 0.40691 *10**21 V / m**2 V20 TOT/SRF= 0.35240 -0.05164 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.20346 0.00000 0.00000 -0.20346 0.00000 0.00000 0.00000 -0.20346 0.00000 0.00000 -0.20346 0.00000 0.00000 0.00000 0.40691 0.00000 0.00000 0.40691 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 Se VCOUL-ZERO = 0.13076E+00 :EFG002: EFG = -4.15493 *10**21 V / m**2 V20 TOT/SRF= -3.59828 0.01027 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 2.07747 0.00000 0.00000 2.07747 0.00000 0.00000 0.00000 2.07747 0.00000 0.00000 2.07747 0.00000 0.00000 0.00000 -4.15493 0.00000 0.00000 -4.15493 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 1789.073 0.000 0.000 1789.073 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.5508438E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.5508438E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4436546E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4436546E-03 :DEN : DENSITY INTEGRALS = -6223.967620 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.65979 0.65258 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.42759 -0.65979 -0.76780 v5,v5c,v5x 0.17330 0.65258 -0.47928 :VZERY:v0,v0c,v0x -0.69293 0.00000 -0.69293 v5,v5c,v5x -0.69293 0.00000 -0.69293 :VZERX:v0,v0c,v0x 0.07550 0.75345 -0.67795 v5,v5c,v5x 0.07550 0.75345 -0.67795 ------- FeSe.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5675 E(BOTTOM)= -3.605 E(TOP)= -3.530 LOCAL ORBITAL :E2_0001: E( 2)= 0.2350 E(BOTTOM)= -0.010 E(TOP)= 0.480 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Se :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= 0.3000 APW+lo :E2_0002: E( 2)= -3.1250 E(BOTTOM)= -3.160 E(TOP)= -3.090 LOCAL ORBITAL :E0_0002: E( 0)= -1.0100 E(BOTTOM)= -1.550 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 551LOs: 54 RKM= 7.99 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5714263 -3.5714263 -3.5629559 -3.5629559 -3.5592644 :EIG00006: -3.5573839 -3.1218026 -3.1217431 -3.1212884 -3.1212673 :EIG00011: -3.1208787 -3.1208787 -3.1208309 -3.1208309 -3.1201687 :EIG00016: -3.1201254 -0.6606486 -0.5692337 -0.0391612 0.0780233 :EIG00021: 0.0947735 0.0947735 0.1503819 0.1593209 0.1593209 :EIG00026: 0.2837536 0.2866554 0.3283897 0.3442694 0.3442694 :EIG00031: 0.3774776 0.4276140 0.5278141 0.5278141 0.5881760 :EIG00036: 0.7358585 0.7980355 0.8920872 0.8920872 0.9150247 :EIG00041: 1.2868068 1.3449241 1.3578351 1.3700361 1.3755198 :EIG00046: 1.3789472 1.3789472 1.4300711 1.4678458 1.4678458 :EIG00051: 1.5871568 1.5871568 1.6773964 1.7094492 1.8902542 :EIG00056: 1.9661637 ******************************************************** :KPT : NUMBER OF K-POINTS: 819 ------- FeSe.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00022: 22 0.082081 0.146862 2.00000000 :BAN00023: 23 0.100416 0.157700 2.00000000 :BAN00024: 24 0.121204 0.179295 2.00000000 :BAN00025: 25 0.156378 0.239898 2.00000000 :BAN00026: 26 0.201321 0.287547 2.00000000 :BAN00027: 27 0.222307 0.300074 2.00000000 :BAN00028: 28 0.224512 0.328390 2.00000000 :BAN00029: 29 0.268163 0.358210 1.92519015 :BAN00030: 30 0.268173 0.358210 1.86105520 :BAN00031: 31 0.305637 0.453880 0.11781365 :BAN00032: 32 0.305902 0.455116 0.09594100 :BAN00033: 33 0.392296 0.527814 0.00000000 :BAN00034: 34 0.392296 0.527814 0.00000000 :BAN00035: 35 0.588176 0.851684 0.00000000 :BAN00036: 36 0.695043 0.862318 0.00000000 :BAN00037: 37 0.771338 0.970658 0.00000000 Energy to separate low and high energystates: -0.08916 :NLDA : NUMBER OF ELECTRONS = 60.000 :FLDA : F E R M I - ENERGY = 0.82883 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 60.000 :FER : F E R M I - ENERGY = 0.42213 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.045849 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3852 6.4398 6.1766 0.0345 2.1287 4.3111 0.0000 1.3636 1.2226 1.2408 2.3497 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0625 -0.6212 6.0476 -3.5345 0.0564 -0.6157 0.0065 -0.7518 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3227 0.0522 0.3922 0.1028 6.1202 0.2524 0.0281 0.1458 :VZZ001: EFG INSIDE SPHERE 1 = 0.412371 UP TO R = 2.38000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.646801 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.4031 2.187310.0433 0.0107 0.7444 1.4429 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: 1.2990 -0.5904 0.0147 -0.6848 9.9819 -3.1210 0.0002 -2.7264 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.1041 0.0794 2.1726 0.1000 0.0615 0.2126 0.0104 0.2511 :VZZ002: EFG INSIDE SPHERE 2 = -4.160111 UP TO R = 2.11000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 60.000000 :SUM : SUM OF EIGENVALUES = -103.134484217 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 76.9686588881 = 26.1517967703 sum_i Sigma_oo(i)*n(i)/2= 81.7774520288 *n/2= 81.7745595053 :EORB -0.706454422452 ------- FeSe.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.460621326 Ry :2S 001: 2S -59.385626771 Ry :2PP001: 2P* -51.087695998 Ry :2P 001: 2P -50.170286388 Ry :3S 001: 3S -6.057587599 Ry 2.ATOM Se 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 1418.358 0.000 0.000 -1418.358 :1S 002: 1S -918.025047638 Ry :2S 002: 2S -117.290851660 Ry :2PP002: 2P* -105.138415218 Ry :2P 002: 2P -102.069038089 Ry :3S 002: 3S -14.904250731 Ry :3PP002: 3P* -10.748955159 Ry :3P 002: 3P -10.317408102 Ry ------- FeSe.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.824650 0.000000 14883.054310 14888.878960 :RTO002: 2 54.270411 0.000000 39112.289394 39166.559805 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 6.6146589 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0449159 :NTO002: TOTAL CHARGE IN SPHERE 2 = 31.6464030 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 120.00000 119.99730 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 6.6179603 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0446964 :OTO002: TOTAL CHARGE IN SPHERE 2 = 31.6463235 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 120.00000 120.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0005905 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000842 :DIS : CHARGE DISTANCE ( 0.0005905 for atom 1 spin 1) 0.0003374 :BIG check (qbig,qrms,qtot) 0.197D-03 0.298D-03 0.337D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 8.77589 DISTAN 0.0000568 :CHARG: CLM CHARGE TOTAL 3.20594 DISTAN 0.0001272 :REDuction and DMIX in Broyd: 1.0993 0.2000 :INFO : Dynamic rescale 0.440D+01 :INFO : Number of Memory Steps 8 Skipping 365 :INFO : Reduction 0.8510 Expected 0.0553 Next 0.0559 All 0.8454 :INFO : Bounds 0.663D-01 0.200D+00 0.179D+01 0.663D-01 :DIRM : MEMORY 8/8 RESCALE 4.400 RED 0.851 PRED 0.055 NEXT 0.056 :INFO : DMIXM and Projections 0.663D-01 0.559D-01 :DIRP : |BROYD|= 0.692D-04 |PRATT|= 0.953D-04 ANGLE= 43.3 DEGREES :DIRB : |BROYD|= 0.133D-03 |PRATT|= 0.509D-03 ANGLE= 49.9 DEGREES MSEC1 MIXING SCHEME WITH 0.066 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 6.6179467 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0447000 :CTO002: TOTAL CHARGE IN SPHERE 2 = 31.6463267 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 120.00000 120.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14812.658628 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 370.715 0.000 0.000 370.715 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 0.000 370.715 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 370.715000000 partial forces ------- FeSe.scf0 -------- --------- :ITE890:890. ITERATION --------- :NATO : 2 INDEPENDEND AND 4 TOTAL ATOMS IN UNITCELL SUBSTANCE: FeSe LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.12881 7.12881 10.43450 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 530.28024 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 80 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.31314E+00 :EFG001: EFG = 0.40611 *10**21 V / m**2 V20 TOT/SRF= 0.35170 -0.05165 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.20306 0.00000 0.00000 -0.20306 0.00000 0.00000 0.00000 -0.20306 0.00000 0.00000 -0.20306 0.00000 0.00000 0.00000 0.40611 0.00000 0.00000 0.40611 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 Se VCOUL-ZERO = 0.13076E+00 :EFG002: EFG = -4.15427 *10**21 V / m**2 V20 TOT/SRF= -3.59770 0.01027 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 2.07713 0.00000 0.00000 2.07713 0.00000 0.00000 0.00000 2.07713 0.00000 0.00000 2.07713 0.00000 0.00000 0.00000 -4.15427 0.00000 0.00000 -4.15427 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 1789.092 0.000 0.000 1789.092 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.5508272E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.5508272E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4436440E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4436440E-03 :DEN : DENSITY INTEGRALS = -6223.967838 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.65979 0.65258 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.42759 -0.65979 -0.76780 v5,v5c,v5x 0.17330 0.65258 -0.47928 :VZERY:v0,v0c,v0x -0.69293 0.00000 -0.69293 v5,v5c,v5x -0.69293 0.00000 -0.69293 :VZERX:v0,v0c,v0x 0.07550 0.75344 -0.67795 v5,v5c,v5x 0.07550 0.75344 -0.67795 ------- FeSe.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5675 E(BOTTOM)= -3.605 E(TOP)= -3.530 LOCAL ORBITAL :E2_0001: E( 2)= 0.2350 E(BOTTOM)= -0.010 E(TOP)= 0.480 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Se :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= 0.3000 APW+lo :E2_0002: E( 2)= -3.1250 E(BOTTOM)= -3.160 E(TOP)= -3.090 LOCAL ORBITAL :E0_0002: E( 0)= -1.0100 E(BOTTOM)= -1.550 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 551LOs: 54 RKM= 7.99 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5714263 -3.5714263 -3.5629559 -3.5629559 -3.5592616 :EIG00006: -3.5573811 -3.1218005 -3.1217409 -3.1212863 -3.1212652 :EIG00011: -3.1208766 -3.1208766 -3.1208288 -3.1208288 -3.1201666 :EIG00016: -3.1201233 -0.6606486 -0.5692336 -0.0391612 0.0780226 :EIG00021: 0.0947737 0.0947737 0.1503807 0.1593209 0.1593209 :EIG00026: 0.2837548 0.2866568 0.3283890 0.3442702 0.3442702 :EIG00031: 0.3774771 0.4276148 0.5278152 0.5278152 0.5881756 :EIG00036: 0.7358582 0.7980353 0.8920866 0.8920866 0.9150242 :EIG00041: 1.2868071 1.3449236 1.3578351 1.3700361 1.3755194 :EIG00046: 1.3789460 1.3789460 1.4300706 1.4678461 1.4678461 :EIG00051: 1.5871576 1.5871576 1.6773975 1.7094489 1.8902551 :EIG00056: 1.9661635 ******************************************************** :KPT : NUMBER OF K-POINTS: 819 ------- FeSe.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00022: 22 0.082081 0.146861 2.00000000 :BAN00023: 23 0.100416 0.157699 2.00000000 :BAN00024: 24 0.121204 0.179295 2.00000000 :BAN00025: 25 0.156377 0.239898 2.00000000 :BAN00026: 26 0.201321 0.287548 2.00000000 :BAN00027: 27 0.222307 0.300076 2.00000000 :BAN00028: 28 0.224512 0.328389 2.00000000 :BAN00029: 29 0.268163 0.358210 1.92518877 :BAN00030: 30 0.268174 0.358210 1.86105540 :BAN00031: 31 0.305638 0.453881 0.11781368 :BAN00032: 32 0.305903 0.455117 0.09594215 :BAN00033: 33 0.392297 0.527815 0.00000000 :BAN00034: 34 0.392297 0.527815 0.00000000 :BAN00035: 35 0.588176 0.851683 0.00000000 :BAN00036: 36 0.695044 0.862318 0.00000000 :BAN00037: 37 0.771338 0.970658 0.00000000 Energy to separate low and high energystates: -0.08916 :NLDA : NUMBER OF ELECTRONS = 60.000 :FLDA : F E R M I - ENERGY = 0.82883 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 60.000 :FER : F E R M I - ENERGY = 0.42213 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.045849 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3852 6.4398 6.1766 0.0345 2.1287 4.3111 0.0000 1.3636 1.2226 1.2408 2.3497 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0625 -0.6212 6.0476 -3.5345 0.0564 -0.6157 0.0065 -0.7518 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3227 0.0522 0.3922 0.1028 6.1202 0.2524 0.0281 0.1458 :VZZ001: EFG INSIDE SPHERE 1 = 0.413206 UP TO R = 2.38000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.646798 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.4031 2.187310.0433 0.0107 0.7444 1.4429 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: 1.2990 -0.5904 0.0147 -0.6848 9.9819 -3.1210 0.0002 -2.7264 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.1041 0.0794 2.1726 0.1000 0.0615 0.2126 0.0104 0.2511 :VZZ002: EFG INSIDE SPHERE 2 = -4.160073 UP TO R = 2.11000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 60.000000 :SUM : SUM OF EIGENVALUES = -103.134428082 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 76.9686588881 = 26.1517967703 sum_i Sigma_oo(i)*n(i)/2= 81.7774520288 *n/2= 81.7745595053 :EORB -0.706454422452 ------- FeSe.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.460619593 Ry :2S 001: 2S -59.385623796 Ry :2PP001: 2P* -51.087693116 Ry :2P 001: 2P -50.170283499 Ry :3S 001: 3S -6.057586476 Ry 2.ATOM Se 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 1418.358 0.000 0.000 -1418.358 :1S 002: 1S -918.025043559 Ry :2S 002: 2S -117.290848462 Ry :2PP002: 2P* -105.138411884 Ry :2P 002: 2P -102.069034774 Ry :3S 002: 3S -14.904248540 Ry :3PP002: 3P* -10.748952972 Ry :3P 002: 3P -10.317405931 Ry ------- FeSe.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.824669 0.000000 14883.054413 14888.879081 :RTO002: 2 54.270399 0.000000 39112.289335 39166.559734 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 6.6146644 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0449157 :NTO002: TOTAL CHARGE IN SPHERE 2 = 31.6464004 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 120.00000 119.99730 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 6.6179467 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0447000 :OTO002: TOTAL CHARGE IN SPHERE 2 = 31.6463267 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 120.00000 120.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0005805 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000789 :DIS : CHARGE DISTANCE ( 0.0005805 for atom 1 spin 1) 0.0003297 :BIG check (qbig,qrms,qtot) 0.194D-03 0.293D-03 0.330D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 8.77591 DISTAN 0.0000546 :CHARG: CLM CHARGE TOTAL 3.20594 DISTAN 0.0001244 :REDuction and DMIX in Broyd: 1.0993 0.2000 :INFO : Dynamic rescale 0.442D+01 :INFO : Number of Memory Steps 8 Skipping 366 :INFO : Reduction 0.9696 Expected 0.0559 Next 0.0300 All 0.9778 :INFO : Bounds 0.678D-01 0.200D+00 0.334D+01 0.678D-01 :DIRM : MEMORY 8/8 RESCALE 4.422 RED 0.970 PRED 0.056 NEXT 0.030 :INFO : DMIXM and Projections 0.678D-01 0.300D-01 :DIRP : |BROYD|= 0.276D-03 |PRATT|= 0.941D-04 ANGLE= 45.0 DEGREES :DIRB : |BROYD|= 0.474D-03 |PRATT|= 0.509D-03 ANGLE= 44.6 DEGREES MSEC1 MIXING SCHEME WITH 0.068 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 6.6178920 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0447167 :CTO002: TOTAL CHARGE IN SPHERE 2 = 31.6463373 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 120.00000 120.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14812.658628 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 370.734 0.000 0.000 370.734 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 370.734 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 370.734000000 partial forces ------- FeSe.scf0 -------- --------- :ITE891:891. ITERATION --------- :NATO : 2 INDEPENDEND AND 4 TOTAL ATOMS IN UNITCELL SUBSTANCE: FeSe LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.12881 7.12881 10.43450 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 530.28024 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 80 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.31313E+00 :EFG001: EFG = 0.40301 *10**21 V / m**2 V20 TOT/SRF= 0.34902 -0.05167 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.20150 0.00000 0.00000 -0.20150 0.00000 0.00000 0.00000 -0.20150 0.00000 0.00000 -0.20150 0.00000 0.00000 0.00000 0.40301 0.00000 0.00000 0.40301 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 Se VCOUL-ZERO = 0.13075E+00 :EFG002: EFG = -4.15047 *10**21 V / m**2 V20 TOT/SRF= -3.59441 0.01027 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 2.07524 0.00000 0.00000 2.07524 0.00000 0.00000 0.00000 2.07524 0.00000 0.00000 2.07524 0.00000 0.00000 0.00000 -4.15047 0.00000 0.00000 -4.15047 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 1789.298 0.000 0.000 1789.298 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.5507652E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.5507652E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4436054E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4436054E-03 :DEN : DENSITY INTEGRALS = -6223.968812 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.65980 0.65259 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.42760 -0.65980 -0.76780 v5,v5c,v5x 0.17331 0.65259 -0.47929 :VZERY:v0,v0c,v0x -0.69293 0.00000 -0.69293 v5,v5c,v5x -0.69293 0.00000 -0.69293 :VZERX:v0,v0c,v0x 0.07549 0.75344 -0.67794 v5,v5c,v5x 0.07549 0.75344 -0.67794 ------- FeSe.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5675 E(BOTTOM)= -3.605 E(TOP)= -3.530 LOCAL ORBITAL :E2_0001: E( 2)= 0.2350 E(BOTTOM)= -0.010 E(TOP)= 0.480 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Se :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= 0.3000 APW+lo :E2_0002: E( 2)= -3.1250 E(BOTTOM)= -3.160 E(TOP)= -3.090 LOCAL ORBITAL :E0_0002: E( 0)= -1.0100 E(BOTTOM)= -1.550 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 551LOs: 54 RKM= 7.99 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5714237 -3.5714237 -3.5629532 -3.5629532 -3.5592466 :EIG00006: -3.5573661 -3.1217925 -3.1217330 -3.1212784 -3.1212573 :EIG00011: -3.1208692 -3.1208692 -3.1208214 -3.1208214 -3.1201593 :EIG00016: -3.1201160 -0.6606497 -0.5692338 -0.0391617 0.0780196 :EIG00021: 0.0947756 0.0947756 0.1503772 0.1593213 0.1593213 :EIG00026: 0.2837629 0.2866652 0.3283878 0.3442753 0.3442753 :EIG00031: 0.3774768 0.4276182 0.5278209 0.5278209 0.5881738 :EIG00036: 0.7358576 0.7980356 0.8920838 0.8920838 0.9150233 :EIG00041: 1.2868086 1.3449221 1.3578349 1.3700372 1.3755179 :EIG00046: 1.3789407 1.3789407 1.4300684 1.4678479 1.4678479 :EIG00051: 1.5871614 1.5871614 1.6774033 1.7094478 1.8902594 :EIG00056: 1.9661635 ******************************************************** :KPT : NUMBER OF K-POINTS: 819 ------- FeSe.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00022: 22 0.082083 0.146860 2.00000000 :BAN00023: 23 0.100415 0.157696 2.00000000 :BAN00024: 24 0.121204 0.179295 2.00000000 :BAN00025: 25 0.156374 0.239898 2.00000000 :BAN00026: 26 0.201324 0.287557 2.00000000 :BAN00027: 27 0.222305 0.300084 2.00000000 :BAN00028: 28 0.224514 0.328388 2.00000000 :BAN00029: 29 0.268166 0.358214 1.92518333 :BAN00030: 30 0.268179 0.358214 1.86105494 :BAN00031: 31 0.305645 0.453884 0.11781382 :BAN00032: 32 0.305910 0.455121 0.09594791 :BAN00033: 33 0.392302 0.527821 0.00000000 :BAN00034: 34 0.392302 0.527821 0.00000000 :BAN00035: 35 0.588174 0.851680 0.00000000 :BAN00036: 36 0.695048 0.862320 0.00000000 :BAN00037: 37 0.771338 0.970657 0.00000000 Energy to separate low and high energystates: -0.08916 :NLDA : NUMBER OF ELECTRONS = 60.000 :FLDA : F E R M I - ENERGY = 0.82884 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 60.000 :FER : F E R M I - ENERGY = 0.42213 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.045836 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3852 6.4398 6.1766 0.0345 2.1287 4.3111 0.0000 1.3635 1.2226 1.2408 2.3497 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0625 -0.6212 6.0476 -3.5344 0.0564 -0.6157 0.0065 -0.7518 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3227 0.0522 0.3922 0.1028 6.1202 0.2524 0.0281 0.1458 :VZZ001: EFG INSIDE SPHERE 1 = 0.416798 UP TO R = 2.38000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.646794 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.4031 2.187310.0433 0.0107 0.7444 1.4429 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: 1.2990 -0.5904 0.0147 -0.6847 9.9819 -3.1210 0.0002 -2.7264 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.1041 0.0794 2.1726 0.1000 0.0615 0.2125 0.0104 0.2511 :VZZ002: EFG INSIDE SPHERE 2 = -4.159990 UP TO R = 2.11000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 60.000000 :SUM : SUM OF EIGENVALUES = -103.134163925 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 76.9686588881 = 26.1517967703 sum_i Sigma_oo(i)*n(i)/2= 81.7774520288 *n/2= 81.7745595053 :EORB -0.706454422452 ------- FeSe.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.460611474 Ry :2S 001: 2S -59.385608753 Ry :2PP001: 2P* -51.087678679 Ry :2P 001: 2P -50.170269010 Ry :3S 001: 3S -6.057578863 Ry 2.ATOM Se 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 1418.446 0.000 0.000 -1418.446 :1S 002: 1S -918.025025870 Ry :2S 002: 2S -117.290835072 Ry :2PP002: 2P* -105.138397810 Ry :2P 002: 2P -102.069020794 Ry :3S 002: 3S -14.904240662 Ry :3PP002: 3P* -10.748945099 Ry :3P 002: 3P -10.317398141 Ry ------- FeSe.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.824744 0.000000 14883.054872 14888.879615 :RTO002: 2 54.270398 0.000000 39112.289031 39166.559428 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 6.6146976 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0449026 :NTO002: TOTAL CHARGE IN SPHERE 2 = 31.6463969 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 120.00000 119.99730 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 6.6178920 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0447167 :OTO002: TOTAL CHARGE IN SPHERE 2 = 31.6463373 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 120.00000 120.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0005202 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000650 :DIS : CHARGE DISTANCE ( 0.0005202 for atom 1 spin 1) 0.0002926 :BIG check (qbig,qrms,qtot) 0.173D-03 0.262D-03 0.293D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 8.77603 DISTAN 0.0000464 :CHARG: CLM CHARGE TOTAL 3.20594 DISTAN 0.0001113 :REDuction and DMIX in Broyd: 1.0994 0.2000 :INFO : Dynamic rescale 0.490D+01 :INFO : Number of Memory Steps 8 Skipping 367 :INFO : Reduction 0.8725 Expected 0.0300 Next 0.1664 All 0.8923 :INFO : Bounds 0.759D-01 0.200D+00 0.601D+00 0.759D-01 :DIRM : MEMORY 8/8 RESCALE 4.903 RED 0.873 PRED 0.030 NEXT 0.166 :INFO : DMIXM and Projections 0.759D-01 0.166D+00 :DIRP : |BROYD|= 0.913D-03 |PRATT|= 0.995D-04 ANGLE= 28.2 DEGREES :DIRB : |BROYD|= 0.320D-02 |PRATT|= 0.511D-03 ANGLE= 26.7 DEGREES MSEC1 MIXING SCHEME WITH 0.076 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 6.6177990 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0446916 :CTO002: TOTAL CHARGE IN SPHERE 2 = 31.6464088 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 120.00000 120.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14812.658623 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 370.852 0.000 0.000 370.852 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 370.852 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 370.852000000 partial forces ------- FeSe.scf0 -------- --------- :ITE892:892. ITERATION --------- :NATO : 2 INDEPENDEND AND 4 TOTAL ATOMS IN UNITCELL SUBSTANCE: FeSe LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.12881 7.12881 10.43450 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 530.28024 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 80 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.31306E+00 :EFG001: EFG = 0.37678 *10**21 V / m**2 V20 TOT/SRF= 0.32630 -0.05178 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.18839 0.00000 0.00000 -0.18839 0.00000 0.00000 0.00000 -0.18839 0.00000 0.00000 -0.18839 0.00000 0.00000 0.00000 0.37678 0.00000 0.00000 0.37678 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 Se VCOUL-ZERO = 0.13077E+00 :EFG002: EFG = -4.14106 *10**21 V / m**2 V20 TOT/SRF= -3.58626 0.01032 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 2.07053 0.00000 0.00000 2.07053 0.00000 0.00000 0.00000 2.07053 0.00000 0.00000 2.07053 0.00000 0.00000 0.00000 -4.14106 0.00000 0.00000 -4.14106 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 1789.579 0.000 0.000 1789.579 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.5505451E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.5505451E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4435073E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4435073E-03 :DEN : DENSITY INTEGRALS = -6223.976359 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.65991 0.65266 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.42769 -0.65991 -0.76779 v5,v5c,v5x 0.17336 0.65266 -0.47930 :VZERY:v0,v0c,v0x -0.69293 0.00000 -0.69293 v5,v5c,v5x -0.69293 0.00000 -0.69293 :VZERX:v0,v0c,v0x 0.07548 0.75343 -0.67795 v5,v5c,v5x 0.07548 0.75343 -0.67795 ------- FeSe.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5675 E(BOTTOM)= -3.605 E(TOP)= -3.530 LOCAL ORBITAL :E2_0001: E( 2)= 0.2350 E(BOTTOM)= -0.010 E(TOP)= 0.480 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Se :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= 0.3000 APW+lo :E2_0002: E( 2)= -3.1250 E(BOTTOM)= -3.160 E(TOP)= -3.090 LOCAL ORBITAL :E0_0002: E( 0)= -1.0100 E(BOTTOM)= -1.550 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 551LOs: 54 RKM= 7.99 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5713952 -3.5713952 -3.5629239 -3.5629239 -3.5591019 :EIG00006: -3.5572210 -3.1217436 -3.1216840 -3.1212293 -3.1212082 :EIG00011: -3.1208236 -3.1208236 -3.1207758 -3.1207758 -3.1201148 :EIG00016: -3.1200715 -0.6606392 -0.5692175 -0.0391534 0.0780087 :EIG00021: 0.0948125 0.0948125 0.1503638 0.1593434 0.1593434 :EIG00026: 0.2838485 0.2867459 0.3283873 0.3443347 0.3443347 :EIG00031: 0.3774821 0.4276409 0.5278763 0.5278763 0.5881751 :EIG00036: 0.7358616 0.7980698 0.8920741 0.8920741 0.9150489 :EIG00041: 1.2868357 1.3449409 1.3578503 1.3700548 1.3755223 :EIG00046: 1.3789239 1.3789239 1.4300711 1.4678703 1.4678703 :EIG00051: 1.5871887 1.5871887 1.6774109 1.7094614 1.8902613 :EIG00056: 1.9661732 ******************************************************** :KPT : NUMBER OF K-POINTS: 819 ------- FeSe.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00022: 22 0.082119 0.146872 2.00000000 :BAN00023: 23 0.100416 0.157685 2.00000000 :BAN00024: 24 0.121225 0.179319 2.00000000 :BAN00025: 25 0.156364 0.239914 2.00000000 :BAN00026: 26 0.201367 0.287644 2.00000000 :BAN00027: 27 0.222307 0.300157 2.00000000 :BAN00028: 28 0.224551 0.328387 2.00000000 :BAN00029: 29 0.268205 0.358266 1.92513508 :BAN00030: 30 0.268239 0.358266 1.86103864 :BAN00031: 31 0.305720 0.453924 0.11782227 :BAN00032: 32 0.305985 0.455161 0.09600401 :BAN00033: 33 0.392353 0.527876 0.00000000 :BAN00034: 34 0.392353 0.527876 0.00000000 :BAN00035: 35 0.588175 0.851687 0.00000000 :BAN00036: 36 0.695080 0.862333 0.00000000 :BAN00037: 37 0.771352 0.970666 0.00000000 Energy to separate low and high energystates: -0.08915 :NLDA : NUMBER OF ELECTRONS = 60.000 :FLDA : F E R M I - ENERGY = 0.82888 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 60.000 :FER : F E R M I - ENERGY = 0.42217 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.045676 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3852 6.4398 6.1764 0.0345 2.1287 4.3112 0.0000 1.3633 1.2229 1.2410 2.3492 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0625 -0.6212 6.0476 -3.5344 0.0564 -0.6157 0.0065 -0.7518 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3227 0.0522 0.3922 0.1029 6.1199 0.2525 0.0281 0.1458 :VZZ001: EFG INSIDE SPHERE 1 = 0.450809 UP TO R = 2.38000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.646804 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.4031 2.187310.0433 0.0107 0.7444 1.4429 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: 1.2990 -0.5904 0.0147 -0.6847 9.9819 -3.1209 0.0002 -2.7264 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.1042 0.0794 2.1725 0.1000 0.0615 0.2126 0.0104 0.2512 :VZZ002: EFG INSIDE SPHERE 2 = -4.161234 UP TO R = 2.11000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 60.000000 :SUM : SUM OF EIGENVALUES = -103.131699687 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 76.9686588881 = 26.1517967703 sum_i Sigma_oo(i)*n(i)/2= 81.7774520288 *n/2= 81.7745595053 :EORB -0.706454422452 ------- FeSe.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.460465749 Ry :2S 001: 2S -59.385454093 Ry :2PP001: 2P* -51.087523655 Ry :2P 001: 2P -50.170114047 Ry :3S 001: 3S -6.057504417 Ry 2.ATOM Se 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 1418.354 0.000 0.000 -1418.354 :1S 002: 1S -918.024971850 Ry :2S 002: 2S -117.290786794 Ry :2PP002: 2P* -105.138348898 Ry :2P 002: 2P -102.068971974 Ry :3S 002: 3S -14.904192709 Ry :3PP002: 3P* -10.748897251 Ry :3P 002: 3P -10.317350326 Ry ------- FeSe.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.825160 0.000000 14883.053858 14888.879018 :RTO002: 2 54.270135 0.000000 39112.288941 39166.559076 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 6.6149981 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0447429 :NTO002: TOTAL CHARGE IN SPHERE 2 = 31.6464064 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 120.00000 119.99730 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 6.6177990 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0446916 :OTO002: TOTAL CHARGE IN SPHERE 2 = 31.6464088 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 120.00000 120.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0000815 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000294 :DIS : CHARGE DISTANCE ( 0.0000815 for atom 1 spin 1) 0.0000555 :BIG check (qbig,qrms,qtot) 0.272D-04 0.433D-04 0.555D-04 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 8.77611 DISTAN 0.0000134 :CHARG: CLM CHARGE TOTAL 3.20593 DISTAN 0.0000152 :REDuction and DMIX in Broyd: 1.0999 0.2000 :INFO : Dynamic rescale 0.464D+01 :INFO : Number of Memory Steps 8 Skipping 368 :INFO : Reduction 0.2260 Expected 0.1664 Next 0.9023 All 0.1447 :INFO : Bounds 0.152D+00 0.200D+00 0.111D+00 0.111D+00 :DIRM : MEMORY 8/8 RESCALE 4.640 RED 0.226 PRED 0.166 NEXT 0.902 :INFO : DMIXM and Projections 0.111D+00 0.902D+00 :DIRP : |BROYD|= 0.938D-04 |PRATT|= 0.397D-04 ANGLE= 34.7 DEGREES :DIRB : |BROYD|= 0.196D-03 |PRATT|= 0.108D-03 ANGLE= 30.6 DEGREES MSEC1 MIXING SCHEME WITH 0.111 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 6.6177851 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0447002 :CTO002: TOTAL CHARGE IN SPHERE 2 = 31.6464073 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 120.00000 120.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14812.658586 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 371.225 0.000 0.000 371.225 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 371.225 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 371.225000000 partial forces ------- FeSe.scf0 -------- --------- :ITE893:893. ITERATION --------- :NATO : 2 INDEPENDEND AND 4 TOTAL ATOMS IN UNITCELL SUBSTANCE: FeSe LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.12881 7.12881 10.43450 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 530.28024 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 80 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.31307E+00 :EFG001: EFG = 0.37660 *10**21 V / m**2 V20 TOT/SRF= 0.32615 -0.05180 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.18830 0.00000 0.00000 -0.18830 0.00000 0.00000 0.00000 -0.18830 0.00000 0.00000 -0.18830 0.00000 0.00000 0.00000 0.37660 0.00000 0.00000 0.37660 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 Se VCOUL-ZERO = 0.13077E+00 :EFG002: EFG = -4.13867 *10**21 V / m**2 V20 TOT/SRF= -3.58420 0.01033 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 2.06934 0.00000 0.00000 2.06934 0.00000 0.00000 0.00000 2.06934 0.00000 0.00000 2.06934 0.00000 0.00000 0.00000 -4.13867 0.00000 0.00000 -4.13867 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 1789.464 0.000 0.000 1789.464 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.5505319E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.5505319E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4435190E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4435190E-03 :DEN : DENSITY INTEGRALS = -6223.975833 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.65991 0.65265 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.42769 -0.65991 -0.76779 v5,v5c,v5x 0.17335 0.65265 -0.47930 :VZERY:v0,v0c,v0x -0.69293 0.00000 -0.69293 v5,v5c,v5x -0.69293 0.00000 -0.69293 :VZERX:v0,v0c,v0x 0.07548 0.75342 -0.67794 v5,v5c,v5x 0.07548 0.75342 -0.67794 ------- FeSe.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5675 E(BOTTOM)= -3.605 E(TOP)= -3.530 LOCAL ORBITAL :E2_0001: E( 2)= 0.2350 E(BOTTOM)= -0.010 E(TOP)= 0.480 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Se :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= 0.3000 APW+lo :E2_0002: E( 2)= -3.1250 E(BOTTOM)= -3.160 E(TOP)= -3.090 LOCAL ORBITAL :E0_0002: E( 0)= -1.0100 E(BOTTOM)= -1.550 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 551LOs: 54 RKM= 7.99 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5713938 -3.5713938 -3.5629225 -3.5629225 -3.5590993 :EIG00006: -3.5572184 -3.1217485 -3.1216889 -3.1212343 -3.1212132 :EIG00011: -3.1208293 -3.1208293 -3.1207815 -3.1207815 -3.1201207 :EIG00016: -3.1200774 -0.6606395 -0.5692179 -0.0391545 0.0780087 :EIG00021: 0.0948142 0.0948142 0.1503651 0.1593443 0.1593443 :EIG00026: 0.2838514 0.2867477 0.3283887 0.3443364 0.3443364 :EIG00031: 0.3774833 0.4276395 0.5278768 0.5278768 0.5881754 :EIG00036: 0.7358625 0.7980704 0.8920737 0.8920737 0.9150503 :EIG00041: 1.2868339 1.3449401 1.3578493 1.3700548 1.3755215 :EIG00046: 1.3789247 1.3789247 1.4300718 1.4678698 1.4678698 :EIG00051: 1.5871877 1.5871877 1.6774131 1.7094618 1.8902624 :EIG00056: 1.9661728 ******************************************************** :KPT : NUMBER OF K-POINTS: 819 ------- FeSe.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00022: 22 0.082120 0.146872 2.00000000 :BAN00023: 23 0.100416 0.157687 2.00000000 :BAN00024: 24 0.121226 0.179321 2.00000000 :BAN00025: 25 0.156365 0.239915 2.00000000 :BAN00026: 26 0.201369 0.287646 2.00000000 :BAN00027: 27 0.222308 0.300159 2.00000000 :BAN00028: 28 0.224552 0.328389 2.00000000 :BAN00029: 29 0.268207 0.358268 1.92513499 :BAN00030: 30 0.268241 0.358268 1.86103640 :BAN00031: 31 0.305722 0.453925 0.11782313 :BAN00032: 32 0.305987 0.455161 0.09600548 :BAN00033: 33 0.392354 0.527877 0.00000000 :BAN00034: 34 0.392354 0.527877 0.00000000 :BAN00035: 35 0.588175 0.851688 0.00000000 :BAN00036: 36 0.695080 0.862333 0.00000000 :BAN00037: 37 0.771351 0.970666 0.00000000 Energy to separate low and high energystates: -0.08915 :NLDA : NUMBER OF ELECTRONS = 60.000 :FLDA : F E R M I - ENERGY = 0.82888 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 60.000 :FER : F E R M I - ENERGY = 0.42215 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.046180 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3852 6.4398 6.1770 0.0345 2.1286 4.3112 0.0000 1.3624 1.2244 1.2401 2.3500 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0625 -0.6212 6.0476 -3.5344 0.0564 -0.6157 0.0065 -0.7518 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3227 0.0521 0.3921 0.1028 6.1205 0.2524 0.0281 0.1457 :VZZ001: EFG INSIDE SPHERE 1 = 0.491611 UP TO R = 2.38000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.646322 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.4031 2.186810.0434 0.0107 0.7442 1.4426 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: 1.2990 -0.5904 0.0147 -0.6847 9.9819 -3.1209 0.0002 -2.7264 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.1041 0.0794 2.1720 0.0999 0.0615 0.2123 0.0105 0.2511 :VZZ002: EFG INSIDE SPHERE 2 = -4.159825 UP TO R = 2.11000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 60.000000 :SUM : SUM OF EIGENVALUES = -103.133802866 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 76.9651443497 = 26.1507575744 sum_i Sigma_oo(i)*n(i)/2= 81.7711129699 *n/2= 81.7964668811 :EORB -0.710191375228 ------- FeSe.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.460478567 Ry :2S 001: 2S -59.385460806 Ry :2PP001: 2P* -51.087531234 Ry :2P 001: 2P -50.170121548 Ry :3S 001: 3S -6.057502758 Ry 2.ATOM Se 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 1418.291 0.000 0.000 -1418.291 :1S 002: 1S -918.024982749 Ry :2S 002: 2S -117.290796861 Ry :2PP002: 2P* -105.138359186 Ry :2P 002: 2P -102.068982231 Ry :3S 002: 3S -14.904198354 Ry :3PP002: 3P* -10.748902864 Ry :3P 002: 3P -10.317355841 Ry ------- FeSe.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.824884 0.000000 14883.054016 14888.878901 :RTO002: 2 54.269361 0.000000 39112.289041 39166.558402 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 6.6149540 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0452471 :NTO002: TOTAL CHARGE IN SPHERE 2 = 31.6459241 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 120.00000 119.99730 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 6.6177851 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0447002 :OTO002: TOTAL CHARGE IN SPHERE 2 = 31.6464073 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 120.00000 120.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0005651 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0004296 :DIS : CHARGE DISTANCE ( 0.0005651 for atom 1 spin 1) 0.0004973 :BIG check (qbig,qrms,qtot) 0.188D-03 0.355D-03 0.497D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 8.77613 DISTAN 0.0000852 :CHARG: CLM CHARGE TOTAL 3.20593 DISTAN 0.0001231 :REDuction and DMIX in Broyd: 1.0990 0.2000 :INFO : Dynamic rescale 0.451D+01 :INFO : Number of Memory Steps 8 Skipping 369 :INFO : Reduction 7.2731 Expected 0.9023 Next 0.1205 All 7.8847 :INFO : Bounds 0.554D-01 0.200D+00 0.830D+00 0.554D-01 :DIRM : MEMORY 8/8 RESCALE 4.506 RED 7.273 PRED 0.902 NEXT 0.120 :INFO : DMIXM and Projections 0.554D-01 0.120D+00 :DIRP : |BROYD|= 0.305D-04 |PRATT|= 0.122D-03 ANGLE= 98.5 DEGREES :DIRB : |BROYD|= 0.795D-04 |PRATT|= 0.423D-03 ANGLE= 109.9 DEGREES MSEC1 MIXING SCHEME WITH 0.055 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 6.6177927 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0446956 :CTO002: TOTAL CHARGE IN SPHERE 2 = 31.6464080 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 120.00000 120.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14812.664358 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 371.173 0.000 0.000 371.173 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 0.000 371.173 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 371.173000000 partial forces ------- FeSe.scf0 -------- --------- :ITE894:894. ITERATION --------- :NATO : 2 INDEPENDEND AND 4 TOTAL ATOMS IN UNITCELL SUBSTANCE: FeSe LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.12881 7.12881 10.43450 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 530.28024 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 80 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.31306E+00 :EFG001: EFG = 0.37705 *10**21 V / m**2 V20 TOT/SRF= 0.32654 -0.05180 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.18853 0.00000 0.00000 -0.18853 0.00000 0.00000 0.00000 -0.18853 0.00000 0.00000 -0.18853 0.00000 0.00000 0.00000 0.37705 0.00000 0.00000 0.37705 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 Se VCOUL-ZERO = 0.13077E+00 :EFG002: EFG = -4.13957 *10**21 V / m**2 V20 TOT/SRF= -3.58497 0.01033 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 2.06978 0.00000 0.00000 2.06978 0.00000 0.00000 0.00000 2.06978 0.00000 0.00000 2.06978 0.00000 0.00000 0.00000 -4.13957 0.00000 0.00000 -4.13957 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 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 0.5505417E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.5505417E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4435151E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4435151E-03 :DEN : DENSITY INTEGRALS = -6223.976058 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.65991 0.65266 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.42769 -0.65991 -0.76779 v5,v5c,v5x 0.17335 0.65266 -0.47930 :VZERY:v0,v0c,v0x -0.69293 0.00000 -0.69293 v5,v5c,v5x -0.69293 0.00000 -0.69293 :VZERX:v0,v0c,v0x 0.07548 0.75342 -0.67795 v5,v5c,v5x 0.07548 0.75342 -0.67795 ------- FeSe.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5675 E(BOTTOM)= -3.605 E(TOP)= -3.530 LOCAL ORBITAL :E2_0001: E( 2)= 0.2350 E(BOTTOM)= -0.010 E(TOP)= 0.480 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Se :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= 0.3000 APW+lo :E2_0002: E( 2)= -3.1250 E(BOTTOM)= -3.160 E(TOP)= -3.090 LOCAL ORBITAL :E0_0002: E( 0)= -1.0100 E(BOTTOM)= -1.550 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 551LOs: 54 RKM= 7.99 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5713948 -3.5713948 -3.5629235 -3.5629235 -3.5591019 :EIG00006: -3.5572210 -3.1217459 -3.1216863 -3.1212316 -3.1212105 :EIG00011: -3.1208263 -3.1208263 -3.1207785 -3.1207785 -3.1201177 :EIG00016: -3.1200744 -0.6606395 -0.5692179 -0.0391543 0.0780084 :EIG00021: 0.0948128 0.0948128 0.1503640 0.1593436 0.1593436 :EIG00026: 0.2838492 0.2867462 0.3283877 0.3443349 0.3443349 :EIG00031: 0.3774824 0.4276404 0.5278763 0.5278763 0.5881751 :EIG00036: 0.7358619 0.7980698 0.8920738 0.8920738 0.9150496 :EIG00041: 1.2868348 1.3449405 1.3578497 1.3700550 1.3755219 :EIG00046: 1.3789239 1.3789239 1.4300715 1.4678703 1.4678703 :EIG00051: 1.5871884 1.5871884 1.6774124 1.7094614 1.8902621 :EIG00056: 1.9661731 ******************************************************** :KPT : NUMBER OF K-POINTS: 819 ------- FeSe.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00022: 22 0.082119 0.146872 2.00000000 :BAN00023: 23 0.100416 0.157686 2.00000000 :BAN00024: 24 0.121225 0.179320 2.00000000 :BAN00025: 25 0.156364 0.239914 2.00000000 :BAN00026: 26 0.201367 0.287644 2.00000000 :BAN00027: 27 0.222307 0.300158 2.00000000 :BAN00028: 28 0.224551 0.328388 2.00000000 :BAN00029: 29 0.268206 0.358266 1.92513532 :BAN00030: 30 0.268239 0.358266 1.86103846 :BAN00031: 31 0.305720 0.453924 0.11782215 :BAN00032: 32 0.305985 0.455161 0.09600406 :BAN00033: 33 0.392353 0.527876 0.00000000 :BAN00034: 34 0.392353 0.527876 0.00000000 :BAN00035: 35 0.588175 0.851687 0.00000000 :BAN00036: 36 0.695080 0.862333 0.00000000 :BAN00037: 37 0.771352 0.970666 0.00000000 Energy to separate low and high energystates: -0.08915 :NLDA : NUMBER OF ELECTRONS = 60.000 :FLDA : F E R M I - ENERGY = 0.82888 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 60.000 :FER : F E R M I - ENERGY = 0.42215 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.046192 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3852 6.4398 6.1770 0.0345 2.1286 4.3112 0.0000 1.3624 1.2244 1.2401 2.3500 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0625 -0.6212 6.0476 -3.5344 0.0564 -0.6157 0.0065 -0.7518 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3227 0.0521 0.3921 0.1028 6.1205 0.2524 0.0281 0.1457 :VZZ001: EFG INSIDE SPHERE 1 = 0.491139 UP TO R = 2.38000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.646315 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.4031 2.186810.0434 0.0107 0.7442 1.4426 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: 1.2990 -0.5904 0.0147 -0.6847 9.9819 -3.1209 0.0002 -2.7264 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.1041 0.0794 2.1720 0.0999 0.0615 0.2122 0.0105 0.2511 :VZZ002: EFG INSIDE SPHERE 2 = -4.159604 UP TO R = 2.11000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 60.000000 :SUM : SUM OF EIGENVALUES = -103.133787128 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 76.9651443497 = 26.1507575744 sum_i Sigma_oo(i)*n(i)/2= 81.7711129699 *n/2= 81.7964668811 :EORB -0.710191375228 ------- FeSe.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.460474471 Ry :2S 001: 2S -59.385458829 Ry :2PP001: 2P* -51.087528945 Ry :2P 001: 2P -50.170119287 Ry :3S 001: 3S -6.057504236 Ry 2.ATOM Se 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 1418.353 0.000 0.000 -1418.353 :1S 002: 1S -918.024976602 Ry :2S 002: 2S -117.290791359 Ry :2PP002: 2P* -105.138353534 Ry :2P 002: 2P -102.068976600 Ry :3S 002: 3S -14.904195428 Ry :3PP002: 3P* -10.748899952 Ry :3P 002: 3P -10.317352982 Ry ------- FeSe.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.824899 0.000000 14883.053979 14888.878878 :RTO002: 2 54.269357 0.000000 39112.288972 39166.558328 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 6.6149446 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0452586 :NTO002: TOTAL CHARGE IN SPHERE 2 = 31.6459174 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 120.00000 119.99730 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 6.6177927 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0446956 :OTO002: TOTAL CHARGE IN SPHERE 2 = 31.6464080 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 120.00000 120.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0005748 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0004352 :DIS : CHARGE DISTANCE ( 0.0005748 for atom 1 spin 1) 0.0005050 :BIG check (qbig,qrms,qtot) 0.192D-03 0.360D-03 0.505D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 8.77613 DISTAN 0.0000860 :CHARG: CLM CHARGE TOTAL 3.20593 DISTAN 0.0001241 :REDuction and DMIX in Broyd: 1.0990 0.2000 :INFO : Dynamic rescale 0.437D+01 :INFO : Number of Memory Steps 8 Skipping 370 :INFO : Reduction 1.0088 Expected 0.1205 Next 0.0587 All 1.0081 :INFO : Bounds 0.550D-01 0.200D+00 0.170D+01 0.550D-01 :DIRM : MEMORY 8/8 RESCALE 4.374 RED 1.009 PRED 0.120 NEXT 0.059 :INFO : DMIXM and Projections 0.550D-01 0.587D-01 :DIRP : |BROYD|= 0.123D-03 |PRATT|= 0.119D-03 ANGLE= 85.2 DEGREES :DIRB : |BROYD|= 0.425D-03 |PRATT|= 0.422D-03 ANGLE= 59.8 DEGREES MSEC1 MIXING SCHEME WITH 0.055 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 6.6177449 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0447237 :CTO002: TOTAL CHARGE IN SPHERE 2 = 31.6464038 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 120.00000 120.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14812.664361 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 371.218 0.000 0.000 371.218 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 371.218 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 371.218000000 partial forces ------- FeSe.scf0 -------- --------- :ITE895:895. ITERATION --------- :NATO : 2 INDEPENDEND AND 4 TOTAL ATOMS IN UNITCELL SUBSTANCE: FeSe LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.12881 7.12881 10.43450 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 530.28024 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 80 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.31307E+00 :EFG001: EFG = 0.37503 *10**21 V / m**2 V20 TOT/SRF= 0.32479 -0.05179 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.18752 0.00000 0.00000 -0.18752 0.00000 0.00000 0.00000 -0.18752 0.00000 0.00000 -0.18752 0.00000 0.00000 0.00000 0.37503 0.00000 0.00000 0.37503 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 Se VCOUL-ZERO = 0.13077E+00 :EFG002: EFG = -4.13559 *10**21 V / m**2 V20 TOT/SRF= -3.58152 0.01034 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 2.06779 0.00000 0.00000 2.06779 0.00000 0.00000 0.00000 2.06779 0.00000 0.00000 2.06779 0.00000 0.00000 0.00000 -4.13559 0.00000 0.00000 -4.13559 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 1788.918 0.000 0.000 1788.918 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.5504800E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.5504800E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4435281E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4435281E-03 :DEN : DENSITY INTEGRALS = -6223.974582 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.65989 0.65264 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.42767 -0.65989 -0.76779 v5,v5c,v5x 0.17334 0.65264 -0.47930 :VZERY:v0,v0c,v0x -0.69293 0.00000 -0.69293 v5,v5c,v5x -0.69293 0.00000 -0.69293 :VZERX:v0,v0c,v0x 0.07548 0.75342 -0.67794 v5,v5c,v5x 0.07548 0.75342 -0.67794 ------- FeSe.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5675 E(BOTTOM)= -3.605 E(TOP)= -3.530 LOCAL ORBITAL :E2_0001: E( 2)= 0.2350 E(BOTTOM)= -0.010 E(TOP)= 0.480 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Se :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= 0.3000 APW+lo :E2_0002: E( 2)= -3.1250 E(BOTTOM)= -3.160 E(TOP)= -3.090 LOCAL ORBITAL :E0_0002: E( 0)= -1.0100 E(BOTTOM)= -1.550 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 551LOs: 54 RKM= 7.99 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5713941 -3.5713941 -3.5629229 -3.5629229 -3.5590965 :EIG00006: -3.5572156 -3.1217595 -3.1216999 -3.1212453 -3.1212243 :EIG00011: -3.1208412 -3.1208412 -3.1207934 -3.1207934 -3.1201330 :EIG00016: -3.1200897 -0.6606397 -0.5692185 -0.0391556 0.0780099 :EIG00021: 0.0948170 0.0948170 0.1503680 0.1593455 0.1593455 :EIG00026: 0.2838546 0.2867487 0.3283898 0.3443382 0.3443382 :EIG00031: 0.3774837 0.4276345 0.5278754 0.5278754 0.5881765 :EIG00036: 0.7358639 0.7980703 0.8920732 0.8920732 0.9150507 :EIG00041: 1.2868284 1.3449363 1.3578468 1.3700519 1.3755190 :EIG00046: 1.3789282 1.3789282 1.4300725 1.4678662 1.4678662 :EIG00051: 1.5871832 1.5871832 1.6774153 1.7094624 1.8902640 :EIG00056: 1.9661703 ******************************************************** :KPT : NUMBER OF K-POINTS: 819 ------- FeSe.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00022: 22 0.082123 0.146873 2.00000000 :BAN00023: 23 0.100416 0.157690 2.00000000 :BAN00024: 24 0.121229 0.179323 2.00000000 :BAN00025: 25 0.156368 0.239918 2.00000000 :BAN00026: 26 0.201372 0.287650 2.00000000 :BAN00027: 27 0.222311 0.300158 2.00000000 :BAN00028: 28 0.224556 0.328390 2.00000000 :BAN00029: 29 0.268210 0.358270 1.92513419 :BAN00030: 30 0.268244 0.358270 1.86102987 :BAN00031: 31 0.305725 0.453923 0.11782702 :BAN00032: 32 0.305990 0.455160 0.09600892 :BAN00033: 33 0.392355 0.527875 0.00000000 :BAN00034: 34 0.392355 0.527875 0.00000000 :BAN00035: 35 0.588176 0.851690 0.00000000 :BAN00036: 36 0.695080 0.862331 0.00000000 :BAN00037: 37 0.771349 0.970665 0.00000000 Energy to separate low and high energystates: -0.08916 :NLDA : NUMBER OF ELECTRONS = 60.000 :FLDA : F E R M I - ENERGY = 0.82888 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 60.000 :FER : F E R M I - ENERGY = 0.42215 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.046151 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3852 6.4398 6.1770 0.0345 2.1286 4.3112 0.0000 1.3624 1.2244 1.2401 2.3500 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0625 -0.6212 6.0476 -3.5344 0.0564 -0.6157 0.0065 -0.7518 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3227 0.0521 0.3921 0.1028 6.1205 0.2524 0.0281 0.1457 :VZZ001: EFG INSIDE SPHERE 1 = 0.492578 UP TO R = 2.38000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.646342 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.4031 2.186810.0434 0.0107 0.7442 1.4426 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: 1.2990 -0.5904 0.0147 -0.6847 9.9819 -3.1209 0.0002 -2.7264 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.1041 0.0794 2.1721 0.0999 0.0615 0.2123 0.0105 0.2511 :VZZ002: EFG INSIDE SPHERE 2 = -4.160419 UP TO R = 2.11000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 60.000000 :SUM : SUM OF EIGENVALUES = -103.133995448 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 76.9651443497 = 26.1507575744 sum_i Sigma_oo(i)*n(i)/2= 81.7711129699 *n/2= 81.7964668811 :EORB -0.710191375228 ------- FeSe.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.460504099 Ry :2S 001: 2S -59.385478797 Ry :2PP001: 2P* -51.087550420 Ry :2P 001: 2P -50.170140622 Ry :3S 001: 3S -6.057502741 Ry 2.ATOM Se 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 1417.980 0.000 0.000 -1417.980 :1S 002: 1S -918.025007332 Ry :2S 002: 2S -117.290818929 Ry :2PP002: 2P* -105.138381839 Ry :2P 002: 2P -102.069004801 Ry :3S 002: 3S -14.904210402 Ry :3PP002: 3P* -10.748914861 Ry :3P 002: 3P -10.317367631 Ry ------- FeSe.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.824805 0.000000 14883.054279 14888.879084 :RTO002: 2 54.269349 0.000000 39112.289303 39166.558652 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 6.6149726 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0452175 :NTO002: TOTAL CHARGE IN SPHERE 2 = 31.6459444 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 120.00000 119.99730 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 6.6177449 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0447237 :OTO002: TOTAL CHARGE IN SPHERE 2 = 31.6464038 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 120.00000 120.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0005024 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0004133 :DIS : CHARGE DISTANCE ( 0.0005024 for atom 1 spin 1) 0.0004578 :BIG check (qbig,qrms,qtot) 0.167D-03 0.325D-03 0.458D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 8.77614 DISTAN 0.0000829 :CHARG: CLM CHARGE TOTAL 3.20593 DISTAN 0.0001173 :REDuction and DMIX in Broyd: 1.0991 0.2000 :INFO : Dynamic rescale 0.424D+01 :INFO : Number of Memory Steps 8 Skipping 371 :INFO : Reduction 0.9544 Expected 0.0587 Next 0.0490 All 0.9464 :INFO : Bounds 0.581D-01 0.200D+00 0.204D+01 0.581D-01 :DIRM : MEMORY 8/8 RESCALE 4.245 RED 0.954 PRED 0.059 NEXT 0.049 :INFO : DMIXM and Projections 0.581D-01 0.490D-01 :DIRP : |BROYD|= 0.428D-04 |PRATT|= 0.118D-03 ANGLE= 128.7 DEGREES :DIRB : |BROYD|= 0.947D-04 |PRATT|= 0.421D-03 ANGLE= 91.6 DEGREES MSEC1 MIXING SCHEME WITH 0.058 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 6.6177292 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0447294 :CTO002: TOTAL CHARGE IN SPHERE 2 = 31.6464060 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 120.00000 120.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14812.664351 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 370.938 0.000 0.000 370.938 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 0.000 370.938 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 370.938000000 partial forces ------- FeSe.scf0 -------- --------- :ITE896:896. ITERATION --------- :NATO : 2 INDEPENDEND AND 4 TOTAL ATOMS IN UNITCELL SUBSTANCE: FeSe LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.12881 7.12881 10.43450 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 530.28024 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 80 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.31307E+00 :EFG001: EFG = 0.37379 *10**21 V / m**2 V20 TOT/SRF= 0.32371 -0.05180 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.18689 0.00000 0.00000 -0.18689 0.00000 0.00000 0.00000 -0.18689 0.00000 0.00000 -0.18689 0.00000 0.00000 0.00000 0.37379 0.00000 0.00000 0.37379 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 Se VCOUL-ZERO = 0.13077E+00 :EFG002: EFG = -4.13469 *10**21 V / m**2 V20 TOT/SRF= -3.58075 0.01034 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 2.06735 0.00000 0.00000 2.06735 0.00000 0.00000 0.00000 2.06735 0.00000 0.00000 2.06735 0.00000 0.00000 0.00000 -4.13469 0.00000 0.00000 -4.13469 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 1788.872 0.000 0.000 1788.872 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.5504560E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.5504560E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4435222E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4435222E-03 :DEN : DENSITY INTEGRALS = -6223.974645 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.65989 0.65264 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.42767 -0.65989 -0.76779 v5,v5c,v5x 0.17334 0.65264 -0.47930 :VZERY:v0,v0c,v0x -0.69293 0.00000 -0.69293 v5,v5c,v5x -0.69293 0.00000 -0.69293 :VZERX:v0,v0c,v0x 0.07548 0.75342 -0.67794 v5,v5c,v5x 0.07548 0.75342 -0.67794 ------- FeSe.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5675 E(BOTTOM)= -3.605 E(TOP)= -3.530 LOCAL ORBITAL :E2_0001: E( 2)= 0.2350 E(BOTTOM)= -0.010 E(TOP)= 0.480 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Se :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= 0.3000 APW+lo :E2_0002: E( 2)= -3.1250 E(BOTTOM)= -3.160 E(TOP)= -3.090 LOCAL ORBITAL :E0_0002: E( 0)= -1.0100 E(BOTTOM)= -1.550 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 551LOs: 54 RKM= 7.99 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5713963 -3.5713963 -3.5629251 -3.5629251 -3.5590946 :EIG00006: -3.5572138 -3.1217575 -3.1216979 -3.1212434 -3.1212223 :EIG00011: -3.1208394 -3.1208394 -3.1207916 -3.1207916 -3.1201312 :EIG00016: -3.1200879 -0.6606395 -0.5692182 -0.0391559 0.0780085 :EIG00021: 0.0948170 0.0948170 0.1503659 0.1593455 0.1593455 :EIG00026: 0.2838553 0.2867492 0.3283874 0.3443382 0.3443382 :EIG00031: 0.3774811 0.4276342 0.5278756 0.5278756 0.5881764 :EIG00036: 0.7358631 0.7980701 0.8920724 0.8920724 0.9150505 :EIG00041: 1.2868279 1.3449355 1.3578466 1.3700513 1.3755182 :EIG00046: 1.3789274 1.3789274 1.4300722 1.4678659 1.4678659 :EIG00051: 1.5871831 1.5871831 1.6774160 1.7094622 1.8902646 :EIG00056: 1.9661691 ******************************************************** :KPT : NUMBER OF K-POINTS: 819 ------- FeSe.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00022: 22 0.082123 0.146873 2.00000000 :BAN00023: 23 0.100415 0.157687 2.00000000 :BAN00024: 24 0.121228 0.179323 2.00000000 :BAN00025: 25 0.156366 0.239916 2.00000000 :BAN00026: 26 0.201371 0.287651 2.00000000 :BAN00027: 27 0.222310 0.300159 2.00000000 :BAN00028: 28 0.224556 0.328387 2.00000000 :BAN00029: 29 0.268209 0.358270 1.92513174 :BAN00030: 30 0.268244 0.358270 1.86103045 :BAN00031: 31 0.305725 0.453923 0.11782746 :BAN00032: 32 0.305990 0.455159 0.09601036 :BAN00033: 33 0.392355 0.527876 0.00000000 :BAN00034: 34 0.392355 0.527876 0.00000000 :BAN00035: 35 0.588176 0.851689 0.00000000 :BAN00036: 36 0.695080 0.862330 0.00000000 :BAN00037: 37 0.771348 0.970665 0.00000000 Energy to separate low and high energystates: -0.08916 :NLDA : NUMBER OF ELECTRONS = 60.000 :FLDA : F E R M I - ENERGY = 0.82888 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 60.000 :FER : F E R M I - ENERGY = 0.42215 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.046154 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3852 6.4398 6.1770 0.0345 2.1286 4.3112 0.0000 1.3624 1.2245 1.2401 2.3500 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0625 -0.6212 6.0476 -3.5344 0.0564 -0.6157 0.0065 -0.7518 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3227 0.0521 0.3921 0.1028 6.1205 0.2524 0.0281 0.1457 :VZZ001: EFG INSIDE SPHERE 1 = 0.493727 UP TO R = 2.38000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.646338 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.4031 2.186810.0434 0.0107 0.7442 1.4426 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: 1.2990 -0.5904 0.0147 -0.6847 9.9819 -3.1209 0.0002 -2.7264 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.1041 0.0794 2.1721 0.0999 0.0615 0.2123 0.0105 0.2511 :VZZ002: EFG INSIDE SPHERE 2 = -4.160397 UP TO R = 2.11000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 60.000000 :SUM : SUM OF EIGENVALUES = -103.133978433 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 76.9651443497 = 26.1507575744 sum_i Sigma_oo(i)*n(i)/2= 81.7711129699 *n/2= 81.7964668811 :EORB -0.710191375228 ------- FeSe.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.460507335 Ry :2S 001: 2S -59.385481137 Ry :2PP001: 2P* -51.087552877 Ry :2P 001: 2P -50.170143068 Ry :3S 001: 3S -6.057503665 Ry 2.ATOM Se 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 1417.949 0.000 0.000 -1417.949 :1S 002: 1S -918.025003324 Ry :2S 002: 2S -117.290815704 Ry :2PP002: 2P* -105.138378483 Ry :2P 002: 2P -102.069001463 Ry :3S 002: 3S -14.904208424 Ry :3PP002: 3P* -10.748912888 Ry :3P 002: 3P -10.317365681 Ry ------- FeSe.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.824811 0.000000 14883.054346 14888.879156 :RTO002: 2 54.269322 0.000000 39112.289240 39166.558563 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 6.6149729 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0452210 :NTO002: TOTAL CHARGE IN SPHERE 2 = 31.6459409 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 120.00000 119.99730 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 6.6177292 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0447294 :OTO002: TOTAL CHARGE IN SPHERE 2 = 31.6464060 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 120.00000 120.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0004959 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0004177 :DIS : CHARGE DISTANCE ( 0.0004959 for atom 1 spin 1) 0.0004568 :BIG check (qbig,qrms,qtot) 0.165D-03 0.324D-03 0.457D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 8.77615 DISTAN 0.0000843 :CHARG: CLM CHARGE TOTAL 3.20593 DISTAN 0.0001175 :REDuction and DMIX in Broyd: 1.0991 0.2000 :INFO : Dynamic rescale 0.413D+01 :INFO : Number of Memory Steps 8 Skipping 372 :INFO : Reduction 1.0096 Expected 0.0490 Next 0.0419 All 1.0033 :INFO : Bounds 0.579D-01 0.200D+00 0.239D+01 0.579D-01 :DIRM : MEMORY 8/8 RESCALE 4.132 RED 1.010 PRED 0.049 NEXT 0.042 :INFO : DMIXM and Projections 0.579D-01 0.419D-01 :DIRP : |BROYD|= 0.263D-04 |PRATT|= 0.116D-03 ANGLE= 102.4 DEGREES :DIRB : |BROYD|= 0.964D-04 |PRATT|= 0.420D-03 ANGLE= 122.0 DEGREES MSEC1 MIXING SCHEME WITH 0.058 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 6.6177239 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0447307 :CTO002: TOTAL CHARGE IN SPHERE 2 = 31.6464074 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 120.00000 120.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14812.664352 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 370.923 0.000 0.000 370.923 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 370.923 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 370.923000000 partial forces ------- FeSe.scf0 -------- --------- :ITE897:897. ITERATION --------- :NATO : 2 INDEPENDEND AND 4 TOTAL ATOMS IN UNITCELL SUBSTANCE: FeSe LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.12881 7.12881 10.43450 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 530.28024 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 80 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.31307E+00 :EFG001: EFG = 0.37254 *10**21 V / m**2 V20 TOT/SRF= 0.32263 -0.05180 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.18627 0.00000 0.00000 -0.18627 0.00000 0.00000 0.00000 -0.18627 0.00000 0.00000 -0.18627 0.00000 0.00000 0.00000 0.37254 0.00000 0.00000 0.37254 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 Se VCOUL-ZERO = 0.13077E+00 :EFG002: EFG = -4.13414 *10**21 V / m**2 V20 TOT/SRF= -3.58027 0.01034 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 2.06707 0.00000 0.00000 2.06707 0.00000 0.00000 0.00000 2.06707 0.00000 0.00000 2.06707 0.00000 0.00000 0.00000 -4.13414 0.00000 0.00000 -4.13414 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 1788.906 0.000 0.000 1788.906 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.5504415E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.5504415E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4435222E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4435222E-03 :DEN : DENSITY INTEGRALS = -6223.974887 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.65989 0.65264 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.42768 -0.65989 -0.76779 v5,v5c,v5x 0.17334 0.65264 -0.47930 :VZERY:v0,v0c,v0x -0.69293 0.00000 -0.69293 v5,v5c,v5x -0.69293 0.00000 -0.69293 :VZERX:v0,v0c,v0x 0.07548 0.75342 -0.67794 v5,v5c,v5x 0.07548 0.75342 -0.67794 ------- FeSe.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5675 E(BOTTOM)= -3.605 E(TOP)= -3.530 LOCAL ORBITAL :E2_0001: E( 2)= 0.2350 E(BOTTOM)= -0.010 E(TOP)= 0.480 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Se :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= 0.3000 APW+lo :E2_0002: E( 2)= -3.1250 E(BOTTOM)= -3.160 E(TOP)= -3.090 LOCAL ORBITAL :E0_0002: E( 0)= -1.0100 E(BOTTOM)= -1.550 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 551LOs: 54 RKM= 7.99 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5713986 -3.5713986 -3.5629273 -3.5629273 -3.5590920 :EIG00006: -3.5572112 -3.1217540 -3.1216944 -3.1212399 -3.1212188 :EIG00011: -3.1208361 -3.1208361 -3.1207883 -3.1207883 -3.1201279 :EIG00016: -3.1200846 -0.6606392 -0.5692177 -0.0391561 0.0780068 :EIG00021: 0.0948173 0.0948173 0.1503633 0.1593458 0.1593458 :EIG00026: 0.2838567 0.2867505 0.3283846 0.3443384 0.3443384 :EIG00031: 0.3774783 0.4276343 0.5278763 0.5278763 0.5881763 :EIG00036: 0.7358622 0.7980708 0.8920718 0.8920718 0.9150515 :EIG00041: 1.2868284 1.3449358 1.3578469 1.3700513 1.3755179 :EIG00046: 1.3789266 1.3789266 1.4300723 1.4678663 1.4678663 :EIG00051: 1.5871834 1.5871834 1.6774159 1.7094624 1.8902645 :EIG00056: 1.9661684 ******************************************************** :KPT : NUMBER OF K-POINTS: 819 ------- FeSe.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00022: 22 0.082123 0.146872 2.00000000 :BAN00023: 23 0.100414 0.157685 2.00000000 :BAN00024: 24 0.121228 0.179323 2.00000000 :BAN00025: 25 0.156363 0.239915 2.00000000 :BAN00026: 26 0.201371 0.287652 2.00000000 :BAN00027: 27 0.222308 0.300160 2.00000000 :BAN00028: 28 0.224556 0.328385 2.00000000 :BAN00029: 29 0.268209 0.358270 1.92513167 :BAN00030: 30 0.268244 0.358270 1.86103674 :BAN00031: 31 0.305725 0.453923 0.11783147 :BAN00032: 32 0.305990 0.455159 0.09601478 :BAN00033: 33 0.392354 0.527876 0.00000000 :BAN00034: 34 0.392354 0.527876 0.00000000 :BAN00035: 35 0.588176 0.851689 0.00000000 :BAN00036: 36 0.695080 0.862330 0.00000000 :BAN00037: 37 0.771347 0.970664 0.00000000 Energy to separate low and high energystates: -0.08916 :NLDA : NUMBER OF ELECTRONS = 60.000 :FLDA : F E R M I - ENERGY = 0.82888 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 60.000 :FER : F E R M I - ENERGY = 0.42215 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.046160 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3852 6.4398 6.1770 0.0345 2.1286 4.3112 0.0000 1.3624 1.2245 1.2401 2.3500 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0625 -0.6212 6.0476 -3.5344 0.0564 -0.6157 0.0065 -0.7518 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3227 0.0521 0.3921 0.1028 6.1205 0.2524 0.0281 0.1457 :VZZ001: EFG INSIDE SPHERE 1 = 0.495124 UP TO R = 2.38000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.646334 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.4031 2.186810.0434 0.0107 0.7442 1.4426 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: 1.2990 -0.5904 0.0147 -0.6847 9.9819 -3.1209 0.0002 -2.7264 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.1041 0.0794 2.1720 0.0999 0.0615 0.2123 0.0105 0.2511 :VZZ002: EFG INSIDE SPHERE 2 = -4.160397 UP TO R = 2.11000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 60.000000 :SUM : SUM OF EIGENVALUES = -103.133923901 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 76.9651443497 = 26.1507575744 sum_i Sigma_oo(i)*n(i)/2= 81.7711129699 *n/2= 81.7964668811 :EORB -0.710191375228 ------- FeSe.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.460506628 Ry :2S 001: 2S -59.385481271 Ry :2PP001: 2P* -51.087552906 Ry :2P 001: 2P -50.170143107 Ry :3S 001: 3S -6.057504248 Ry 2.ATOM Se 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 1417.968 0.000 0.000 -1417.968 :1S 002: 1S -918.024996128 Ry :2S 002: 2S -117.290809424 Ry :2PP002: 2P* -105.138372014 Ry :2P 002: 2P -102.068995021 Ry :3S 002: 3S -14.904204914 Ry :3PP002: 3P* -10.748909393 Ry :3P 002: 3P -10.317362241 Ry ------- FeSe.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.824821 0.000000 14883.054268 14888.879089 :RTO002: 2 54.269299 0.000000 39112.289149 39166.558448 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 6.6149718 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0452263 :NTO002: TOTAL CHARGE IN SPHERE 2 = 31.6459361 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 120.00000 119.99730 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 6.6177239 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0447307 :OTO002: TOTAL CHARGE IN SPHERE 2 = 31.6464074 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 120.00000 120.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0004977 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0004217 :DIS : CHARGE DISTANCE ( 0.0004977 for atom 1 spin 1) 0.0004597 :BIG check (qbig,qrms,qtot) 0.166D-03 0.326D-03 0.460D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 8.77615 DISTAN 0.0000850 :CHARG: CLM CHARGE TOTAL 3.20593 DISTAN 0.0001191 :REDuction and DMIX in Broyd: 1.0991 0.2000 :INFO : Dynamic rescale 0.403D+01 :INFO : Number of Memory Steps 8 Skipping 373 :INFO : Reduction 1.0111 Expected 0.0419 Next 0.0449 All 1.0128 :INFO : Bounds 0.572D-01 0.200D+00 0.223D+01 0.572D-01 :DIRM : MEMORY 8/8 RESCALE 4.031 RED 1.011 PRED 0.042 NEXT 0.045 :INFO : DMIXM and Projections 0.572D-01 0.449D-01 :DIRP : |BROYD|= 0.251D-04 |PRATT|= 0.113D-03 ANGLE= 91.2 DEGREES :DIRB : |BROYD|= 0.387D-04 |PRATT|= 0.419D-03 ANGLE= 97.5 DEGREES MSEC1 MIXING SCHEME WITH 0.057 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 6.6177263 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0447293 :CTO002: TOTAL CHARGE IN SPHERE 2 = 31.6464075 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 120.00000 120.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14812.664353 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 370.938 0.000 0.000 370.938 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 0.000 370.938 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 370.938000000 partial forces ------- FeSe.scf0 -------- --------- :ITE898:898. ITERATION --------- :NATO : 2 INDEPENDEND AND 4 TOTAL ATOMS IN UNITCELL SUBSTANCE: FeSe LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.12881 7.12881 10.43450 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 530.28024 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 80 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.31307E+00 :EFG001: EFG = 0.37243 *10**21 V / m**2 V20 TOT/SRF= 0.32254 -0.05180 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.18622 0.00000 0.00000 -0.18622 0.00000 0.00000 0.00000 -0.18622 0.00000 0.00000 -0.18622 0.00000 0.00000 0.00000 0.37243 0.00000 0.00000 0.37243 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 Se VCOUL-ZERO = 0.13077E+00 :EFG002: EFG = -4.13464 *10**21 V / m**2 V20 TOT/SRF= -3.58070 0.01034 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 2.06732 0.00000 0.00000 2.06732 0.00000 0.00000 0.00000 2.06732 0.00000 0.00000 2.06732 0.00000 0.00000 0.00000 -4.13464 0.00000 0.00000 -4.13464 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 1788.870 0.000 0.000 1788.870 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.5504420E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.5504420E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4435215E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4435215E-03 :DEN : DENSITY INTEGRALS = -6223.974901 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.65989 0.65264 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.42767 -0.65989 -0.76779 v5,v5c,v5x 0.17334 0.65264 -0.47930 :VZERY:v0,v0c,v0x -0.69293 0.00000 -0.69293 v5,v5c,v5x -0.69293 0.00000 -0.69293 :VZERX:v0,v0c,v0x 0.07548 0.75342 -0.67794 v5,v5c,v5x 0.07548 0.75342 -0.67794 ------- FeSe.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5675 E(BOTTOM)= -3.605 E(TOP)= -3.530 LOCAL ORBITAL :E2_0001: E( 2)= 0.2350 E(BOTTOM)= -0.010 E(TOP)= 0.480 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Se :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= 0.3000 APW+lo :E2_0002: E( 2)= -3.1250 E(BOTTOM)= -3.160 E(TOP)= -3.090 LOCAL ORBITAL :E0_0002: E( 0)= -1.0100 E(BOTTOM)= -1.550 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 551LOs: 54 RKM= 7.99 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5713985 -3.5713985 -3.5629273 -3.5629273 -3.5590919 :EIG00006: -3.5572110 -3.1217541 -3.1216946 -3.1212400 -3.1212189 :EIG00011: -3.1208361 -3.1208361 -3.1207883 -3.1207883 -3.1201279 :EIG00016: -3.1200846 -0.6606389 -0.5692174 -0.0391558 0.0780072 :EIG00021: 0.0948174 0.0948174 0.1503635 0.1593459 0.1593459 :EIG00026: 0.2838566 0.2867505 0.3283847 0.3443385 0.3443385 :EIG00031: 0.3774784 0.4276342 0.5278762 0.5278762 0.5881765 :EIG00036: 0.7358622 0.7980710 0.8920720 0.8920720 0.9150514 :EIG00041: 1.2868285 1.3449359 1.3578471 1.3700511 1.3755180 :EIG00046: 1.3789270 1.3789270 1.4300723 1.4678661 1.4678661 :EIG00051: 1.5871832 1.5871832 1.6774152 1.7094625 1.8902641 :EIG00056: 1.9661684 ******************************************************** :KPT : NUMBER OF K-POINTS: 819 ------- FeSe.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00022: 22 0.082123 0.146873 2.00000000 :BAN00023: 23 0.100414 0.157685 2.00000000 :BAN00024: 24 0.121228 0.179323 2.00000000 :BAN00025: 25 0.156363 0.239915 2.00000000 :BAN00026: 26 0.201371 0.287652 2.00000000 :BAN00027: 27 0.222309 0.300160 2.00000000 :BAN00028: 28 0.224556 0.328385 2.00000000 :BAN00029: 29 0.268209 0.358270 1.92513122 :BAN00030: 30 0.268244 0.358270 1.86103556 :BAN00031: 31 0.305725 0.453923 0.11783110 :BAN00032: 32 0.305990 0.455159 0.09601444 :BAN00033: 33 0.392354 0.527876 0.00000000 :BAN00034: 34 0.392354 0.527876 0.00000000 :BAN00035: 35 0.588176 0.851690 0.00000000 :BAN00036: 36 0.695079 0.862330 0.00000000 :BAN00037: 37 0.771347 0.970664 0.00000000 Energy to separate low and high energystates: -0.08916 :NLDA : NUMBER OF ELECTRONS = 60.000 :FLDA : F E R M I - ENERGY = 0.82888 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 60.000 :FER : F E R M I - ENERGY = 0.42215 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.046159 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3852 6.4398 6.1770 0.0345 2.1286 4.3112 0.0000 1.3624 1.2245 1.2401 2.3500 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0625 -0.6212 6.0476 -3.5344 0.0564 -0.6157 0.0065 -0.7518 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3227 0.0521 0.3921 0.1028 6.1205 0.2524 0.0281 0.1457 :VZZ001: EFG INSIDE SPHERE 1 = 0.495176 UP TO R = 2.38000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.646334 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.4031 2.186810.0434 0.0107 0.7442 1.4426 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: 1.2990 -0.5904 0.0147 -0.6847 9.9819 -3.1209 0.0002 -2.7264 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.1041 0.0794 2.1720 0.0999 0.0615 0.2123 0.0105 0.2511 :VZZ002: EFG INSIDE SPHERE 2 = -4.160387 UP TO R = 2.11000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 60.000001 :SUM : SUM OF EIGENVALUES = -103.133919491 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 76.9651443497 = 26.1507575744 sum_i Sigma_oo(i)*n(i)/2= 81.7711129699 *n/2= 81.7964668811 :EORB -0.710191375228 ------- FeSe.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.460504432 Ry :2S 001: 2S -59.385480322 Ry :2PP001: 2P* -51.087551799 Ry :2P 001: 2P -50.170142014 Ry :3S 001: 3S -6.057504208 Ry 2.ATOM Se 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 1417.946 0.000 0.000 -1417.946 :1S 002: 1S -918.024997120 Ry :2S 002: 2S -117.290810045 Ry :2PP002: 2P* -105.138372698 Ry :2P 002: 2P -102.068995696 Ry :3S 002: 3S -14.904204973 Ry :3PP002: 3P* -10.748909455 Ry :3P 002: 3P -10.317362296 Ry ------- FeSe.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.824818 0.000000 14883.054209 14888.879027 :RTO002: 2 54.269290 0.000000 39112.289180 39166.558470 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 6.6149732 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0452260 :NTO002: TOTAL CHARGE IN SPHERE 2 = 31.6459364 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 120.00000 119.99730 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 6.6177263 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0447293 :OTO002: TOTAL CHARGE IN SPHERE 2 = 31.6464075 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 120.00000 120.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0004975 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0004215 :DIS : CHARGE DISTANCE ( 0.0004975 for atom 1 spin 1) 0.0004595 :BIG check (qbig,qrms,qtot) 0.166D-03 0.326D-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 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 8.77613 DISTAN 0.0000851 :CHARG: CLM CHARGE TOTAL 3.20593 DISTAN 0.0001191 :REDuction and DMIX in Broyd: 1.0991 0.2000 :INFO : Dynamic rescale 0.394D+01 :INFO : Number of Memory Steps 8 Skipping 374 :INFO : Reduction 1.0004 Expected 0.0449 Next 0.0318 All 1.0002 :INFO : Bounds 0.572D-01 0.200D+00 0.315D+01 0.572D-01 :DIRM : MEMORY 8/8 RESCALE 3.940 RED 1.000 PRED 0.045 NEXT 0.032 :INFO : DMIXM and Projections 0.572D-01 0.318D-01 :DIRP : |BROYD|= 0.100D-03 |PRATT|= 0.110D-03 ANGLE= 87.6 DEGREES :DIRB : |BROYD|= 0.165D-03 |PRATT|= 0.418D-03 ANGLE= 75.1 DEGREES MSEC1 MIXING SCHEME WITH 0.057 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 6.6177187 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0447336 :CTO002: TOTAL CHARGE IN SPHERE 2 = 31.6464071 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 120.00000 120.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14812.664352 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 370.924 0.000 0.000 370.924 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 0.000 370.924 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 370.924000000 partial forces ------- FeSe.scf0 -------- --------- :ITE899:899. ITERATION --------- :NATO : 2 INDEPENDEND AND 4 TOTAL ATOMS IN UNITCELL SUBSTANCE: FeSe LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.12881 7.12881 10.43450 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 530.28024 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 80 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.31307E+00 :EFG001: EFG = 0.37313 *10**21 V / m**2 V20 TOT/SRF= 0.32314 -0.05181 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.18656 0.00000 0.00000 -0.18656 0.00000 0.00000 0.00000 -0.18656 0.00000 0.00000 -0.18656 0.00000 0.00000 0.00000 0.37313 0.00000 0.00000 0.37313 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 Se VCOUL-ZERO = 0.13077E+00 :EFG002: EFG = -4.13265 *10**21 V / m**2 V20 TOT/SRF= -3.57898 0.01035 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 2.06633 0.00000 0.00000 2.06633 0.00000 0.00000 0.00000 2.06633 0.00000 0.00000 2.06633 0.00000 0.00000 0.00000 -4.13265 0.00000 0.00000 -4.13265 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 1789.001 0.000 0.000 1789.001 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.5504442E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.5504442E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4435254E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4435254E-03 :DEN : DENSITY INTEGRALS = -6223.974807 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.65989 0.65264 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.42768 -0.65989 -0.76779 v5,v5c,v5x 0.17334 0.65264 -0.47930 :VZERY:v0,v0c,v0x -0.69293 0.00000 -0.69293 v5,v5c,v5x -0.69293 0.00000 -0.69293 :VZERX:v0,v0c,v0x 0.07548 0.75341 -0.67794 v5,v5c,v5x 0.07548 0.75341 -0.67794 ------- FeSe.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5675 E(BOTTOM)= -3.605 E(TOP)= -3.530 LOCAL ORBITAL :E2_0001: E( 2)= 0.2350 E(BOTTOM)= -0.010 E(TOP)= 0.480 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Se :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= 0.3000 APW+lo :E2_0002: E( 2)= -3.1250 E(BOTTOM)= -3.160 E(TOP)= -3.090 LOCAL ORBITAL :E0_0002: E( 0)= -1.0100 E(BOTTOM)= -1.550 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 551LOs: 54 RKM= 7.99 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5713985 -3.5713985 -3.5629272 -3.5629272 -3.5590931 :EIG00006: -3.5572122 -3.1217538 -3.1216942 -3.1212397 -3.1212187 :EIG00011: -3.1208363 -3.1208363 -3.1207885 -3.1207885 -3.1201282 :EIG00016: -3.1200849 -0.6606397 -0.5692182 -0.0391569 0.0780061 :EIG00021: 0.0948168 0.0948168 0.1503627 0.1593455 0.1593455 :EIG00026: 0.2838564 0.2867504 0.3283845 0.3443380 0.3443380 :EIG00031: 0.3774783 0.4276347 0.5278764 0.5278764 0.5881760 :EIG00036: 0.7358622 0.7980701 0.8920714 0.8920714 0.9150515 :EIG00041: 1.2868280 1.3449353 1.3578464 1.3700519 1.3755177 :EIG00046: 1.3789258 1.3789258 1.4300724 1.4678668 1.4678668 :EIG00051: 1.5871839 1.5871839 1.6774182 1.7094620 1.8902661 :EIG00056: 1.9661684 ******************************************************** :KPT : NUMBER OF K-POINTS: 819 ------- FeSe.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00022: 22 0.082123 0.146872 2.00000000 :BAN00023: 23 0.100413 0.157684 2.00000000 :BAN00024: 24 0.121228 0.179323 2.00000000 :BAN00025: 25 0.156363 0.239914 2.00000000 :BAN00026: 26 0.201370 0.287652 2.00000000 :BAN00027: 27 0.222308 0.300160 2.00000000 :BAN00028: 28 0.224555 0.328385 2.00000000 :BAN00029: 29 0.268208 0.358270 1.92512914 :BAN00030: 30 0.268243 0.358270 1.86103287 :BAN00031: 31 0.305725 0.453923 0.11782671 :BAN00032: 32 0.305990 0.455159 0.09601127 :BAN00033: 33 0.392354 0.527876 0.00000000 :BAN00034: 34 0.392354 0.527876 0.00000000 :BAN00035: 35 0.588176 0.851689 0.00000000 :BAN00036: 36 0.695080 0.862331 0.00000000 :BAN00037: 37 0.771347 0.970664 0.00000000 Energy to separate low and high energystates: -0.08916 :NLDA : NUMBER OF ELECTRONS = 60.000 :FLDA : F E R M I - ENERGY = 0.82888 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 60.000 :FER : F E R M I - ENERGY = 0.42215 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.046163 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3852 6.4398 6.1770 0.0345 2.1286 4.3112 0.0000 1.3624 1.2245 1.2401 2.3500 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0625 -0.6212 6.0476 -3.5344 0.0564 -0.6157 0.0065 -0.7518 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3227 0.0521 0.3921 0.1028 6.1205 0.2524 0.0281 0.1457 :VZZ001: EFG INSIDE SPHERE 1 = 0.494718 UP TO R = 2.38000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.646332 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.4031 2.186810.0434 0.0107 0.7442 1.4426 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: 1.2990 -0.5904 0.0147 -0.6847 9.9819 -3.1209 0.0002 -2.7264 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.1041 0.0794 2.1720 0.0999 0.0615 0.2123 0.0105 0.2511 :VZZ002: EFG INSIDE SPHERE 2 = -4.160420 UP TO R = 2.11000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 60.000000 :SUM : SUM OF EIGENVALUES = -103.133940615 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 76.9651443497 = 26.1507575744 sum_i Sigma_oo(i)*n(i)/2= 81.7711129699 *n/2= 81.7964668811 :EORB -0.710191375228 ------- FeSe.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.460514217 Ry :2S 001: 2S -59.385484655 Ry :2PP001: 2P* -51.087556828 Ry :2P 001: 2P -50.170146980 Ry :3S 001: 3S -6.057504480 Ry 2.ATOM Se 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 1418.026 0.000 0.000 -1418.026 :1S 002: 1S -918.024993957 Ry :2S 002: 2S -117.290808222 Ry :2PP002: 2P* -105.138370652 Ry :2P 002: 2P -102.068993681 Ry :3S 002: 3S -14.904204995 Ry :3PP002: 3P* -10.748909464 Ry :3P 002: 3P -10.317362326 Ry ------- FeSe.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.824830 0.000000 14883.054464 14888.879294 :RTO002: 2 54.269330 0.000000 39112.289066 39166.558395 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 6.6149679 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0452295 :NTO002: TOTAL CHARGE IN SPHERE 2 = 31.6459349 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 120.00000 119.99730 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 6.6177187 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0447336 :OTO002: TOTAL CHARGE IN SPHERE 2 = 31.6464071 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 120.00000 120.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0004997 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0004229 :DIS : CHARGE DISTANCE ( 0.0004997 for atom 1 spin 1) 0.0004613 :BIG check (qbig,qrms,qtot) 0.167D-03 0.327D-03 0.461D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 8.77619 DISTAN 0.0000851 :CHARG: CLM CHARGE TOTAL 3.20593 DISTAN 0.0001186 :REDuction and DMIX in Broyd: 1.0991 0.2000 :INFO : Dynamic rescale 0.385D+01 :INFO : Number of Memory Steps 8 Skipping 375 :INFO : Reduction 0.9977 Expected 0.0318 Next 0.0210 All 0.9963 :INFO : Bounds 0.574D-01 0.200D+00 0.476D+01 0.574D-01 :DIRM : MEMORY 8/8 RESCALE 3.851 RED 0.998 PRED 0.032 NEXT 0.021 :INFO : DMIXM and Projections 0.574D-01 0.210D-01 :DIRP : |BROYD|= 0.489D-04 |PRATT|= 0.108D-03 ANGLE= 59.6 DEGREES :DIRB : |BROYD|= 0.119D-03 |PRATT|= 0.418D-03 ANGLE= 76.2 DEGREES MSEC1 MIXING SCHEME WITH 0.057 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 6.6177329 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0447269 :CTO002: TOTAL CHARGE IN SPHERE 2 = 31.6464066 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 120.00000 120.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14812.664353 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 370.975 0.000 0.000 370.975 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 370.975 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 370.975000000 partial forces ------- FeSe.scf0 -------- --------- :ITE900:900. ITERATION --------- :NATO : 2 INDEPENDEND AND 4 TOTAL ATOMS IN UNITCELL SUBSTANCE: FeSe LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.12881 7.12881 10.43450 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 530.28024 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 80 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.31307E+00 :EFG001: EFG = 0.37331 *10**21 V / m**2 V20 TOT/SRF= 0.32330 -0.05182 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.18666 0.00000 0.00000 -0.18666 0.00000 0.00000 0.00000 -0.18666 0.00000 0.00000 -0.18666 0.00000 0.00000 0.00000 0.37331 0.00000 0.00000 0.37331 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 Se VCOUL-ZERO = 0.13077E+00 :EFG002: EFG = -4.13272 *10**21 V / m**2 V20 TOT/SRF= -3.57904 0.01035 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 2.06636 0.00000 0.00000 2.06636 0.00000 0.00000 0.00000 2.06636 0.00000 0.00000 2.06636 0.00000 0.00000 0.00000 -4.13272 0.00000 0.00000 -4.13272 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 1788.940 0.000 0.000 1788.940 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.5504592E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.5504592E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4435380E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4435380E-03 :DEN : DENSITY INTEGRALS = -6223.974839 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.65990 0.65264 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.42768 -0.65990 -0.76779 v5,v5c,v5x 0.17334 0.65264 -0.47930 :VZERY:v0,v0c,v0x -0.69293 0.00000 -0.69293 v5,v5c,v5x -0.69293 0.00000 -0.69293 :VZERX:v0,v0c,v0x 0.07548 0.75342 -0.67794 v5,v5c,v5x 0.07548 0.75342 -0.67794 ------- FeSe.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5675 E(BOTTOM)= -3.605 E(TOP)= -3.530 LOCAL ORBITAL :E2_0001: E( 2)= 0.2350 E(BOTTOM)= -0.010 E(TOP)= 0.480 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Se :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= 0.3000 APW+lo :E2_0002: E( 2)= -3.1250 E(BOTTOM)= -3.160 E(TOP)= -3.090 LOCAL ORBITAL :E0_0002: E( 0)= -1.0100 E(BOTTOM)= -1.550 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 551LOs: 54 RKM= 7.99 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5713973 -3.5713973 -3.5629261 -3.5629261 -3.5590916 :EIG00006: -3.5572108 -3.1217537 -3.1216941 -3.1212397 -3.1212186 :EIG00011: -3.1208363 -3.1208363 -3.1207885 -3.1207885 -3.1201283 :EIG00016: -3.1200850 -0.6606387 -0.5692172 -0.0391564 0.0780069 :EIG00021: 0.0948183 0.0948183 0.1503639 0.1593467 0.1593467 :EIG00026: 0.2838578 0.2867515 0.3283857 0.3443393 0.3443393 :EIG00031: 0.3774793 0.4276348 0.5278774 0.5278774 0.5881771 :EIG00036: 0.7358632 0.7980716 0.8920721 0.8920721 0.9150533 :EIG00041: 1.2868285 1.3449364 1.3578472 1.3700528 1.3755184 :EIG00046: 1.3789271 1.3789271 1.4300737 1.4678675 1.4678675 :EIG00051: 1.5871842 1.5871842 1.6774180 1.7094633 1.8902659 :EIG00056: 1.9661692 ******************************************************** :KPT : NUMBER OF K-POINTS: 819 ------- FeSe.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00022: 22 0.082124 0.146874 2.00000000 :BAN00023: 23 0.100414 0.157686 2.00000000 :BAN00024: 24 0.121229 0.179324 2.00000000 :BAN00025: 25 0.156364 0.239915 2.00000000 :BAN00026: 26 0.201372 0.287653 2.00000000 :BAN00027: 27 0.222309 0.300161 2.00000000 :BAN00028: 28 0.224557 0.328386 2.00000000 :BAN00029: 29 0.268209 0.358271 1.92513003 :BAN00030: 30 0.268245 0.358271 1.86103380 :BAN00031: 31 0.305726 0.453924 0.11782807 :BAN00032: 32 0.305991 0.455160 0.09601251 :BAN00033: 33 0.392355 0.527877 0.00000000 :BAN00034: 34 0.392355 0.527877 0.00000000 :BAN00035: 35 0.588177 0.851690 0.00000000 :BAN00036: 36 0.695081 0.862332 0.00000000 :BAN00037: 37 0.771348 0.970665 0.00000000 Energy to separate low and high energystates: -0.08916 :NLDA : NUMBER OF ELECTRONS = 60.000 :FLDA : F E R M I - ENERGY = 0.82888 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 60.000 :FER : F E R M I - ENERGY = 0.42215 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.046159 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3852 6.4398 6.1770 0.0345 2.1286 4.3112 0.0000 1.3624 1.2245 1.2401 2.3500 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0625 -0.6212 6.0476 -3.5344 0.0564 -0.6157 0.0065 -0.7518 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3227 0.0521 0.3921 0.1028 6.1205 0.2524 0.0281 0.1457 :VZZ001: EFG INSIDE SPHERE 1 = 0.494817 UP TO R = 2.38000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.646335 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.4031 2.186810.0434 0.0107 0.7442 1.4426 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: 1.2990 -0.5904 0.0147 -0.6847 9.9819 -3.1209 0.0002 -2.7264 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.1041 0.0794 2.1720 0.0999 0.0615 0.2123 0.0105 0.2511 :VZZ002: EFG INSIDE SPHERE 2 = -4.160577 UP TO R = 2.11000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 60.000000 :SUM : SUM OF EIGENVALUES = -103.133895290 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 76.9651443497 = 26.1507575744 sum_i Sigma_oo(i)*n(i)/2= 81.7711129699 *n/2= 81.7964668811 :EORB -0.710191375228 ------- FeSe.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.460513673 Ry :2S 001: 2S -59.385484162 Ry :2PP001: 2P* -51.087556367 Ry :2P 001: 2P -50.170146518 Ry :3S 001: 3S -6.057503222 Ry 2.ATOM Se 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 1417.991 0.000 0.000 -1417.991 :1S 002: 1S -918.024995856 Ry :2S 002: 2S -117.290809319 Ry :2PP002: 2P* -105.138371880 Ry :2P 002: 2P -102.068994890 Ry :3S 002: 3S -14.904205060 Ry :3PP002: 3P* -10.748909530 Ry :3P 002: 3P -10.317362379 Ry ------- FeSe.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.824821 0.000000 14883.054323 14888.879144 :RTO002: 2 54.269322 0.000000 39112.289111 39166.558433 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 6.6149710 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0452254 :NTO002: TOTAL CHARGE IN SPHERE 2 = 31.6459373 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 120.00000 119.99730 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 6.6177329 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0447269 :OTO002: TOTAL CHARGE IN SPHERE 2 = 31.6464066 :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 = 0.0004203 :DIS : CHARGE DISTANCE ( 0.0005055 for atom 1 spin 1) 0.0004629 :BIG check (qbig,qrms,qtot) 0.168D-03 0.329D-03 0.463D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 8.77618 DISTAN 0.0000838 :CHARG: CLM CHARGE TOTAL 3.20593 DISTAN 0.0001181 :REDuction and DMIX in Broyd: 1.0991 0.2000 :INFO : Dynamic rescale 0.376D+01 :INFO : Number of Memory Steps 8 Skipping 376 :INFO : Reduction 0.9903 Expected 0.0210 Next 0.0175 All 0.9945 :INFO : Bounds 0.577D-01 0.200D+00 0.571D+01 0.577D-01 :DIRM : MEMORY 8/8 RESCALE 3.763 RED 0.990 PRED 0.021 NEXT 0.017 :INFO : DMIXM and Projections 0.577D-01 0.175D-01 :DIRP : |BROYD|= 0.377D-04 |PRATT|= 0.105D-03 ANGLE= 58.7 DEGREES :DIRB : |BROYD|= 0.922D-04 |PRATT|= 0.417D-03 ANGLE= 58.2 DEGREES MSEC1 MIXING SCHEME WITH 0.058 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 6.6177437 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0447223 :CTO002: TOTAL CHARGE IN SPHERE 2 = 31.6464058 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 120.00000 120.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14812.664352 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 370.949 0.000 0.000 370.949 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 370.949 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 370.949000000 partial forces ------- FeSe.scf0 -------- --------- :ITE901:901. ITERATION --------- :NATO : 2 INDEPENDEND AND 4 TOTAL ATOMS IN UNITCELL SUBSTANCE: FeSe LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.12881 7.12881 10.43450 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 530.28024 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 80 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.31307E+00 :EFG001: EFG = 0.37358 *10**21 V / m**2 V20 TOT/SRF= 0.32353 -0.05181 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.18679 0.00000 0.00000 -0.18679 0.00000 0.00000 0.00000 -0.18679 0.00000 0.00000 -0.18679 0.00000 0.00000 0.00000 0.37358 0.00000 0.00000 0.37358 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 Se VCOUL-ZERO = 0.13077E+00 :EFG002: EFG = -4.13304 *10**21 V / m**2 V20 TOT/SRF= -3.57932 0.01035 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 2.06652 0.00000 0.00000 2.06652 0.00000 0.00000 0.00000 2.06652 0.00000 0.00000 2.06652 0.00000 0.00000 0.00000 -4.13304 0.00000 0.00000 -4.13304 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 1788.857 0.000 0.000 1788.857 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.5504703E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.5504703E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4435475E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4435475E-03 :DEN : DENSITY INTEGRALS = -6223.974822 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.65990 0.65263 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.42768 -0.65990 -0.76779 v5,v5c,v5x 0.17334 0.65263 -0.47930 :VZERY:v0,v0c,v0x -0.69293 0.00000 -0.69293 v5,v5c,v5x -0.69293 0.00000 -0.69293 :VZERX:v0,v0c,v0x 0.07548 0.75342 -0.67794 v5,v5c,v5x 0.07548 0.75342 -0.67794 ------- FeSe.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5675 E(BOTTOM)= -3.605 E(TOP)= -3.530 LOCAL ORBITAL :E2_0001: E( 2)= 0.2350 E(BOTTOM)= -0.010 E(TOP)= 0.480 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Se :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= 0.3000 APW+lo :E2_0002: E( 2)= -3.1250 E(BOTTOM)= -3.160 E(TOP)= -3.090 LOCAL ORBITAL :E0_0002: E( 0)= -1.0100 E(BOTTOM)= -1.550 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 551LOs: 54 RKM= 7.99 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5713969 -3.5713969 -3.5629257 -3.5629257 -3.5590921 :EIG00006: -3.5572112 -3.1217537 -3.1216941 -3.1212396 -3.1212186 :EIG00011: -3.1208363 -3.1208363 -3.1207885 -3.1207885 -3.1201283 :EIG00016: -3.1200850 -0.6606378 -0.5692164 -0.0391559 0.0780079 :EIG00021: 0.0948190 0.0948190 0.1503649 0.1593475 0.1593475 :EIG00026: 0.2838578 0.2867512 0.3283864 0.3443396 0.3443396 :EIG00031: 0.3774798 0.4276345 0.5278774 0.5278774 0.5881780 :EIG00036: 0.7358640 0.7980722 0.8920728 0.8920728 0.9150541 :EIG00041: 1.2868285 1.3449370 1.3578477 1.3700530 1.3755190 :EIG00046: 1.3789285 1.3789285 1.4300746 1.4678676 1.4678676 :EIG00051: 1.5871839 1.5871839 1.6774176 1.7094642 1.8902657 :EIG00056: 1.9661696 ******************************************************** :KPT : NUMBER OF K-POINTS: 819 ------- FeSe.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00022: 22 0.082125 0.146874 2.00000000 :BAN00023: 23 0.100415 0.157687 2.00000000 :BAN00024: 24 0.121230 0.179325 2.00000000 :BAN00025: 25 0.156365 0.239916 2.00000000 :BAN00026: 26 0.201372 0.287653 2.00000000 :BAN00027: 27 0.222310 0.300161 2.00000000 :BAN00028: 28 0.224557 0.328386 2.00000000 :BAN00029: 29 0.268210 0.358271 1.92512899 :BAN00030: 30 0.268245 0.358271 1.86103075 :BAN00031: 31 0.305726 0.453924 0.11782633 :BAN00032: 32 0.305992 0.455160 0.09601082 :BAN00033: 33 0.392355 0.527877 0.00000000 :BAN00034: 34 0.392355 0.527877 0.00000000 :BAN00035: 35 0.588178 0.851691 0.00000000 :BAN00036: 36 0.695081 0.862332 0.00000000 :BAN00037: 37 0.771349 0.970666 0.00000000 Energy to separate low and high energystates: -0.08916 :NLDA : NUMBER OF ELECTRONS = 60.000 :FLDA : F E R M I - ENERGY = 0.82888 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 60.000 :FER : F E R M I - ENERGY = 0.42215 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.046157 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3852 6.4398 6.1770 0.0345 2.1286 4.3112 0.0000 1.3624 1.2245 1.2401 2.3500 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0625 -0.6212 6.0476 -3.5344 0.0564 -0.6157 0.0065 -0.7518 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3227 0.0521 0.3921 0.1028 6.1205 0.2524 0.0281 0.1457 :VZZ001: EFG INSIDE SPHERE 1 = 0.494598 UP TO R = 2.38000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.646336 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.4031 2.186810.0434 0.0107 0.7442 1.4426 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: 1.2990 -0.5904 0.0147 -0.6847 9.9819 -3.1209 0.0002 -2.7264 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.1041 0.0794 2.1720 0.0999 0.0615 0.2123 0.0105 0.2511 :VZZ002: EFG INSIDE SPHERE 2 = -4.160658 UP TO R = 2.11000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 60.000000 :SUM : SUM OF EIGENVALUES = -103.133876554 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 76.9651443497 = 26.1507575744 sum_i Sigma_oo(i)*n(i)/2= 81.7711129699 *n/2= 81.7964668811 :EORB -0.710191375228 ------- FeSe.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.460514109 Ry :2S 001: 2S -59.385485362 Ry :2PP001: 2P* -51.087557517 Ry :2P 001: 2P -50.170147672 Ry :3S 001: 3S -6.057503222 Ry 2.ATOM Se 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 1417.944 0.000 0.000 -1417.944 :1S 002: 1S -918.024997092 Ry :2S 002: 2S -117.290809893 Ry :2PP002: 2P* -105.138372553 Ry :2P 002: 2P -102.068995550 Ry :3S 002: 3S -14.904205079 Ry :3PP002: 3P* -10.748909553 Ry :3P 002: 3P -10.317362396 Ry ------- FeSe.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.824809 0.000000 14883.054208 14888.879017 :RTO002: 2 54.269308 0.000000 39112.289139 39166.558447 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 6.6149709 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0452241 :NTO002: TOTAL CHARGE IN SPHERE 2 = 31.6459388 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 120.00000 119.99730 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 6.6177437 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0447223 :OTO002: TOTAL CHARGE IN SPHERE 2 = 31.6464058 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 120.00000 120.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0005044 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0004181 :DIS : CHARGE DISTANCE ( 0.0005044 for atom 1 spin 1) 0.0004613 :BIG check (qbig,qrms,qtot) 0.168D-03 0.328D-03 0.461D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 8.77616 DISTAN 0.0000828 :CHARG: CLM CHARGE TOTAL 3.20593 DISTAN 0.0001169 :REDuction and DMIX in Broyd: 1.0991 0.2000 :INFO : Dynamic rescale 0.381D+01 :INFO : Number of Memory Steps 8 Skipping 377 :INFO : Reduction 0.9887 Expected 0.0175 Next 0.4276 All 0.9898 :INFO : Bounds 0.583D-01 0.200D+00 0.234D+00 0.583D-01 :DIRM : MEMORY 8/8 RESCALE 3.814 RED 0.989 PRED 0.017 NEXT 0.428 :INFO : DMIXM and Projections 0.583D-01 0.428D+00 :DIRP : |BROYD|= 0.896D-03 |PRATT|= 0.106D-03 ANGLE= 39.6 DEGREES :DIRB : |BROYD|= 0.403D-02 |PRATT|= 0.417D-03 ANGLE= 33.1 DEGREES MSEC1 MIXING SCHEME WITH 0.058 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 6.6179046 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0447254 :CTO002: TOTAL CHARGE IN SPHERE 2 = 31.6463223 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 120.00000 120.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14812.664352 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 370.913 0.000 0.000 370.913 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 0.000 370.913 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 370.913000000 partial forces ------- FeSe.scf0 -------- --------- :ITE902:902. ITERATION --------- :NATO : 2 INDEPENDEND AND 4 TOTAL ATOMS IN UNITCELL SUBSTANCE: FeSe LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.12881 7.12881 10.43450 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 530.28024 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 80 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.31320E+00 :EFG001: EFG = 0.39426 *10**21 V / m**2 V20 TOT/SRF= 0.34144 -0.05159 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.19713 0.00000 0.00000 -0.19713 0.00000 0.00000 0.00000 -0.19713 0.00000 0.00000 -0.19713 0.00000 0.00000 0.00000 0.39426 0.00000 0.00000 0.39426 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 Se VCOUL-ZERO = 0.13076E+00 :EFG002: EFG = -4.13574 *10**21 V / m**2 V20 TOT/SRF= -3.58165 0.01030 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 2.06787 0.00000 0.00000 2.06787 0.00000 0.00000 0.00000 2.06787 0.00000 0.00000 2.06787 0.00000 0.00000 0.00000 -4.13574 0.00000 0.00000 -4.13574 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 1785.114 0.000 0.000 1785.114 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.5507641E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.5507641E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4438413E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4438413E-03 :DEN : DENSITY INTEGRALS = -6223.969729 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.65976 0.65249 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.42755 -0.65976 -0.76779 v5,v5c,v5x 0.17323 0.65249 -0.47927 :VZERY:v0,v0c,v0x -0.69293 0.00000 -0.69293 v5,v5c,v5x -0.69293 0.00000 -0.69293 :VZERX:v0,v0c,v0x 0.07550 0.75345 -0.67795 v5,v5c,v5x 0.07550 0.75345 -0.67795 ------- FeSe.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5675 E(BOTTOM)= -3.605 E(TOP)= -3.530 LOCAL ORBITAL :E2_0001: E( 2)= 0.2350 E(BOTTOM)= -0.010 E(TOP)= 0.480 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Se :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= 0.3000 APW+lo :E2_0002: E( 2)= -3.1250 E(BOTTOM)= -3.160 E(TOP)= -3.090 LOCAL ORBITAL :E0_0002: E( 0)= -1.0100 E(BOTTOM)= -1.550 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 551LOs: 54 RKM= 7.99 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5713424 -3.5713424 -3.5628718 -3.5628718 -3.5591314 :EIG00006: -3.5572508 -3.1218204 -3.1217608 -3.1213062 -3.1212851 :EIG00011: -3.1209014 -3.1209014 -3.1208536 -3.1208536 -3.1201932 :EIG00016: -3.1201499 -0.6606265 -0.5692132 -0.0391405 0.0780721 :EIG00021: 0.0948441 0.0948441 0.1504548 0.1593637 0.1593637 :EIG00026: 0.2838495 0.2867302 0.3284683 0.3443549 0.3443549 :EIG00031: 0.3775506 0.4276106 0.5278596 0.5278596 0.5882046 :EIG00036: 0.7359086 0.7980722 0.8921045 0.8921045 0.9150518 :EIG00041: 1.2868001 1.3449244 1.3578454 1.3700435 1.3755276 :EIG00046: 1.3789921 1.3789921 1.4300927 1.4678474 1.4678474 :EIG00051: 1.5871563 1.5871563 1.6774256 1.7094834 1.8902790 :EIG00056: 1.9661821 ******************************************************** :KPT : NUMBER OF K-POINTS: 819 ------- FeSe.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00022: 22 0.082144 0.146899 2.00000000 :BAN00023: 23 0.100457 0.157773 2.00000000 :BAN00024: 24 0.121266 0.179349 2.00000000 :BAN00025: 25 0.156452 0.239980 2.00000000 :BAN00026: 26 0.201401 0.287645 2.00000000 :BAN00027: 27 0.222377 0.300132 2.00000000 :BAN00028: 28 0.224601 0.328468 2.00000000 :BAN00029: 29 0.268253 0.358293 1.92519010 :BAN00030: 30 0.268268 0.358293 1.86096836 :BAN00031: 31 0.305746 0.453925 0.11784957 :BAN00032: 32 0.306011 0.455160 0.09599197 :BAN00033: 33 0.392375 0.527860 0.00000000 :BAN00034: 34 0.392375 0.527860 0.00000000 :BAN00035: 35 0.588205 0.851721 0.00000000 :BAN00036: 36 0.695080 0.862330 0.00000000 :BAN00037: 37 0.771349 0.970683 0.00000000 Energy to separate low and high energystates: -0.08914 :NLDA : NUMBER OF ELECTRONS = 60.000 :FLDA : F E R M I - ENERGY = 0.82891 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 60.000 :FER : F E R M I - ENERGY = 0.42219 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.045872 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3851 6.4397 6.1768 0.0345 2.1286 4.3111 0.0000 1.3626 1.2241 1.2400 2.3501 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0625 -0.6212 6.0476 -3.5344 0.0564 -0.6157 0.0065 -0.7518 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3227 0.0521 0.3921 0.1028 6.1204 0.2524 0.0281 0.1457 :VZZ001: EFG INSIDE SPHERE 1 = 0.468672 UP TO R = 2.38000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.646558 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.4031 2.187010.0434 0.0107 0.7443 1.4427 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: 1.2990 -0.5904 0.0147 -0.6848 9.9819 -3.1210 0.0002 -2.7264 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.1040 0.0794 2.1723 0.1000 0.0615 0.2123 0.0105 0.2512 :VZZ002: EFG INSIDE SPHERE 2 = -4.163897 UP TO R = 2.11000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 60.000000 :SUM : SUM OF EIGENVALUES = -103.134199155 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 76.9651443497 = 26.1507575744 sum_i Sigma_oo(i)*n(i)/2= 81.7711129699 *n/2= 81.7964668811 :EORB -0.710191375228 ------- FeSe.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.460592784 Ry :2S 001: 2S -59.385561997 Ry :2PP001: 2P* -51.087636316 Ry :2P 001: 2P -50.170226258 Ry :3S 001: 3S -6.057485967 Ry 2.ATOM Se 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 1415.931 0.000 0.000 -1415.931 :1S 002: 1S -918.025119698 Ry :2S 002: 2S -117.290910441 Ry :2PP002: 2P* -105.138476713 Ry :2P 002: 2P -102.069099208 Ry :3S 002: 3S -14.904272939 Ry :3PP002: 3P* -10.748977283 Ry :3P 002: 3P -10.317429545 Ry ------- FeSe.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.823954 0.000000 14883.053237 14888.877192 :RTO002: 2 54.269266 0.000000 39112.290047 39166.559313 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 6.6150989 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0449389 :NTO002: TOTAL CHARGE IN SPHERE 2 = 31.6461600 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 120.00000 119.99730 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 6.6179046 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0447254 :OTO002: TOTAL CHARGE IN SPHERE 2 = 31.6463223 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 120.00000 120.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0001864 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0001758 :DIS : CHARGE DISTANCE ( 0.0001864 for atom 1 spin 1) 0.0001811 :BIG check (qbig,qrms,qtot) 0.621D-04 0.128D-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 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 8.77594 DISTAN 0.0000461 :CHARG: CLM CHARGE TOTAL 3.20593 DISTAN 0.0000438 :REDuction and DMIX in Broyd: 1.0996 0.2000 :INFO : Dynamic rescale 0.371D+01 :INFO : Number of Memory Steps 8 Skipping 378 :INFO : Reduction 0.4749 Expected 0.4276 Next 0.8921 All 0.3883 :INFO : Bounds 0.117D+00 0.200D+00 0.112D+00 0.112D+00 :DIRM : MEMORY 8/8 RESCALE 3.710 RED 0.475 PRED 0.428 NEXT 0.892 :INFO : DMIXM and Projections 0.112D+00 0.892D+00 :DIRP : |BROYD|= 0.158D-03 |PRATT|= 0.110D-03 ANGLE= 36.6 DEGREES :DIRB : |BROYD|= 0.747D-03 |PRATT|= 0.311D-03 ANGLE= 38.3 DEGREES MSEC1 MIXING SCHEME WITH 0.112 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 6.6178983 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0447547 :CTO002: TOTAL CHARGE IN SPHERE 2 = 31.6462962 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 120.00000 120.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14812.664296 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 369.183 0.000 0.000 369.183 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 0.000 369.183 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 369.183000000 partial forces ------- FeSe.scf0 -------- --------- :ITE903:903. ITERATION --------- :NATO : 2 INDEPENDEND AND 4 TOTAL ATOMS IN UNITCELL SUBSTANCE: FeSe LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.12881 7.12881 10.43450 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 530.28024 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 80 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.31320E+00 :EFG001: EFG = 0.39452 *10**21 V / m**2 V20 TOT/SRF= 0.34166 -0.05157 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.19726 0.00000 0.00000 -0.19726 0.00000 0.00000 0.00000 -0.19726 0.00000 0.00000 -0.19726 0.00000 0.00000 0.00000 0.39452 0.00000 0.00000 0.39452 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 Se VCOUL-ZERO = 0.13075E+00 :EFG002: EFG = -4.13676 *10**21 V / m**2 V20 TOT/SRF= -3.58254 0.01028 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 2.06838 0.00000 0.00000 2.06838 0.00000 0.00000 0.00000 2.06838 0.00000 0.00000 2.06838 0.00000 0.00000 0.00000 -4.13676 0.00000 0.00000 -4.13676 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 1785.583 0.000 0.000 1785.583 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.5507809E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.5507809E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4438755E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4438755E-03 :DEN : DENSITY INTEGRALS = -6223.970428 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.65974 0.65249 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.42753 -0.65974 -0.76779 v5,v5c,v5x 0.17322 0.65249 -0.47927 :VZERY:v0,v0c,v0x -0.69293 0.00000 -0.69293 v5,v5c,v5x -0.69293 0.00000 -0.69293 :VZERX:v0,v0c,v0x 0.07550 0.75345 -0.67795 v5,v5c,v5x 0.07550 0.75345 -0.67795 ------- FeSe.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5675 E(BOTTOM)= -3.605 E(TOP)= -3.530 LOCAL ORBITAL :E2_0001: E( 2)= 0.2350 E(BOTTOM)= -0.010 E(TOP)= 0.480 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Se :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= 0.3000 APW+lo :E2_0002: E( 2)= -3.1250 E(BOTTOM)= -3.160 E(TOP)= -3.090 LOCAL ORBITAL :E0_0002: E( 0)= -1.0100 E(BOTTOM)= -1.550 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 551LOs: 54 RKM= 7.99 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5713334 -3.5713334 -3.5628628 -3.5628628 -3.5591249 :EIG00006: -3.5572443 -3.1218240 -3.1217644 -3.1213098 -3.1212888 :EIG00011: -3.1209040 -3.1209040 -3.1208562 -3.1208562 -3.1201955 :EIG00016: -3.1201522 -0.6606324 -0.5692204 -0.0391398 0.0780771 :EIG00021: 0.0948449 0.0948449 0.1504629 0.1593608 0.1593608 :EIG00026: 0.2838536 0.2867333 0.3284780 0.3443597 0.3443597 :EIG00031: 0.3775592 0.4276092 0.5278579 0.5278579 0.5882021 :EIG00036: 0.7359101 0.7980709 0.8921051 0.8921051 0.9150473 :EIG00041: 1.2867986 1.3449219 1.3578422 1.3700397 1.3755277 :EIG00046: 1.3789937 1.3789937 1.4300884 1.4678433 1.4678433 :EIG00051: 1.5871536 1.5871536 1.6774248 1.7094819 1.8902778 :EIG00056: 1.9661825 ******************************************************** :KPT : NUMBER OF K-POINTS: 819 ------- FeSe.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00022: 22 0.082145 0.146896 2.00000000 :BAN00023: 23 0.100460 0.157781 2.00000000 :BAN00024: 24 0.121267 0.179348 2.00000000 :BAN00025: 25 0.156460 0.239988 2.00000000 :BAN00026: 26 0.201407 0.287649 2.00000000 :BAN00027: 27 0.222383 0.300134 2.00000000 :BAN00028: 28 0.224607 0.328478 2.00000000 :BAN00029: 29 0.268260 0.358297 1.92519455 :BAN00030: 30 0.268275 0.358297 1.86095855 :BAN00031: 31 0.305753 0.453926 0.11785283 :BAN00032: 32 0.306018 0.455161 0.09599408 :BAN00033: 33 0.392380 0.527858 0.00000000 :BAN00034: 34 0.392380 0.527858 0.00000000 :BAN00035: 35 0.588202 0.851719 0.00000000 :BAN00036: 36 0.695080 0.862328 0.00000000 :BAN00037: 37 0.771349 0.970683 0.00000000 Energy to separate low and high energystates: -0.08914 :NLDA : NUMBER OF ELECTRONS = 60.000 :FLDA : F E R M I - ENERGY = 0.82892 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 60.000 :FER : F E R M I - ENERGY = 0.42164 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.047597 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3851 6.4395 6.1787 0.0345 2.1285 4.3110 0.0000 1.3611 1.2278 1.2400 2.3498 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0625 -0.6212 6.0476 -3.5344 0.0564 -0.6157 0.0065 -0.7518 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3226 0.0522 0.3919 0.1027 6.1223 0.2523 0.0280 0.1457 :VZZ001: EFG INSIDE SPHERE 1 = 0.610873 UP TO R = 2.38000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.645729 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.4031 2.186210.0433 0.0107 0.7439 1.4423 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: 1.2990 -0.5904 0.0147 -0.6849 9.9819 -3.1210 0.0002 -2.7264 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.1041 0.0796 2.1715 0.1001 0.0615 0.2123 0.0105 0.2510 :VZZ002: EFG INSIDE SPHERE 2 = -4.122672 UP TO R = 2.11000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 60.000000 :SUM : SUM OF EIGENVALUES = -103.134588062 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 76.9831901132 = 26.1529790956 sum_i Sigma_oo(i)*n(i)/2= 81.7851081712 *n/2= 81.8111233392 :EORB -0.709693156498 ------- FeSe.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.460569024 Ry :2S 001: 2S -59.385547538 Ry :2PP001: 2P* -51.087620616 Ry :2P 001: 2P -50.170210668 Ry :3S 001: 3S -6.057477879 Ry 2.ATOM Se 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 1416.247 0.000 0.000 -1416.247 :1S 002: 1S -918.025101709 Ry :2S 002: 2S -117.290896134 Ry :2PP002: 2P* -105.138461448 Ry :2P 002: 2P -102.069084075 Ry :3S 002: 3S -14.904275697 Ry :3PP002: 3P* -10.748980070 Ry :3P 002: 3P -10.317432656 Ry ------- FeSe.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.823515 0.000000 14883.053129 14888.876644 :RTO002: 2 54.271312 0.000000 39112.289526 39166.560838 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 6.6133075 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0466634 :NTO002: TOTAL CHARGE IN SPHERE 2 = 31.6453312 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 120.00000 119.99730 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 6.6178983 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0447547 :OTO002: TOTAL CHARGE IN SPHERE 2 = 31.6462962 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 120.00000 120.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0015493 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0008936 :DIS : CHARGE DISTANCE ( 0.0015493 for atom 1 spin 1) 0.0012215 :BIG check (qbig,qrms,qtot) 0.516D-03 0.894D-03 0.122D-02 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 8.77591 DISTAN 0.0001232 :CHARG: CLM CHARGE TOTAL 3.20593 DISTAN 0.0003326 :REDuction and DMIX in Broyd: 1.0976 0.2000 :INFO : Dynamic rescale 0.380D+01 :INFO : Number of Memory Steps 8 Skipping 379 :INFO : Reduction 5.6946 Expected 0.8921 Next 0.1206 All 7.1468 :INFO : Bounds 0.560D-01 0.200D+00 0.829D+00 0.560D-01 :DIRM : MEMORY 8/8 RESCALE 3.802 RED 5.695 PRED 0.892 NEXT 0.121 :INFO : DMIXM and Projections 0.560D-01 0.121D+00 :DIRP : |BROYD|= 0.136D-03 |PRATT|= 0.151D-03 ANGLE= 120.2 DEGREES :DIRB : |BROYD|= 0.564D-03 |PRATT|= 0.112D-02 ANGLE= 120.4 DEGREES MSEC1 MIXING SCHEME WITH 0.056 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 6.6178940 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0447367 :CTO002: TOTAL CHARGE IN SPHERE 2 = 31.6463163 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 120.00000 120.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14812.664249 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 369.336 0.000 0.000 369.336 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 369.336 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 369.336000000 partial forces ------- FeSe.scf0 -------- --------- :ITE904:904. ITERATION --------- :NATO : 2 INDEPENDEND AND 4 TOTAL ATOMS IN UNITCELL SUBSTANCE: FeSe LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.12881 7.12881 10.43450 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 530.28024 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 80 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.31320E+00 :EFG001: EFG = 0.39217 *10**21 V / m**2 V20 TOT/SRF= 0.33963 -0.05160 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.19608 0.00000 0.00000 -0.19608 0.00000 0.00000 0.00000 -0.19608 0.00000 0.00000 -0.19608 0.00000 0.00000 0.00000 0.39217 0.00000 0.00000 0.39217 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 Se VCOUL-ZERO = 0.13076E+00 :EFG002: EFG = -4.13470 *10**21 V / m**2 V20 TOT/SRF= -3.58076 0.01030 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 2.06735 0.00000 0.00000 2.06735 0.00000 0.00000 0.00000 2.06735 0.00000 0.00000 2.06735 0.00000 0.00000 0.00000 -4.13470 0.00000 0.00000 -4.13470 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 1785.235 0.000 0.000 1785.235 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.5507445E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.5507445E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4438538E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4438538E-03 :DEN : DENSITY INTEGRALS = -6223.969506 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.65976 0.65249 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.42755 -0.65976 -0.76779 v5,v5c,v5x 0.17323 0.65249 -0.47927 :VZERY:v0,v0c,v0x -0.69293 0.00000 -0.69293 v5,v5c,v5x -0.69293 0.00000 -0.69293 :VZERX:v0,v0c,v0x 0.07550 0.75345 -0.67795 v5,v5c,v5x 0.07550 0.75345 -0.67795 ------- FeSe.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5675 E(BOTTOM)= -3.605 E(TOP)= -3.530 LOCAL ORBITAL :E2_0001: E( 2)= 0.2350 E(BOTTOM)= -0.010 E(TOP)= 0.480 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Se :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= 0.3000 APW+lo :E2_0002: E( 2)= -3.1250 E(BOTTOM)= -3.160 E(TOP)= -3.090 LOCAL ORBITAL :E0_0002: E( 0)= -1.0100 E(BOTTOM)= -1.550 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 551LOs: 54 RKM= 7.99 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5713503 -3.5713503 -3.5628798 -3.5628798 -3.5591314 :EIG00006: -3.5572508 -3.1218196 -3.1217600 -3.1213055 -3.1212844 :EIG00011: -3.1209009 -3.1209009 -3.1208531 -3.1208531 -3.1201927 :EIG00016: -3.1201494 -0.6606280 -0.5692148 -0.0391419 0.0780679 :EIG00021: 0.0948423 0.0948423 0.1504482 0.1593621 0.1593621 :EIG00026: 0.2838485 0.2867291 0.3284606 0.3443525 0.3443525 :EIG00031: 0.3775422 0.4276087 0.5278574 0.5278574 0.5882036 :EIG00036: 0.7359053 0.7980714 0.8921027 0.8921027 0.9150517 :EIG00041: 1.2867986 1.3449230 1.3578442 1.3700414 1.3755264 :EIG00046: 1.3789909 1.3789909 1.4300918 1.4678461 1.4678461 :EIG00051: 1.5871548 1.5871548 1.6774255 1.7094826 1.8902785 :EIG00056: 1.9661788 ******************************************************** :KPT : NUMBER OF K-POINTS: 819 ------- FeSe.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00022: 22 0.082143 0.146896 2.00000000 :BAN00023: 23 0.100453 0.157767 2.00000000 :BAN00024: 24 0.121264 0.179348 2.00000000 :BAN00025: 25 0.156445 0.239975 2.00000000 :BAN00026: 26 0.201398 0.287644 2.00000000 :BAN00027: 27 0.222373 0.300131 2.00000000 :BAN00028: 28 0.224599 0.328461 2.00000000 :BAN00029: 29 0.268249 0.358290 1.92518436 :BAN00030: 30 0.268265 0.358290 1.86097141 :BAN00031: 31 0.305743 0.453922 0.11785006 :BAN00032: 32 0.306008 0.455157 0.09599417 :BAN00033: 33 0.392370 0.527857 0.00000000 :BAN00034: 34 0.392370 0.527857 0.00000000 :BAN00035: 35 0.588204 0.851720 0.00000000 :BAN00036: 36 0.695079 0.862328 0.00000000 :BAN00037: 37 0.771347 0.970681 0.00000000 Energy to separate low and high energystates: -0.08914 :NLDA : NUMBER OF ELECTRONS = 60.000 :FLDA : F E R M I - ENERGY = 0.82891 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 60.000 :FER : F E R M I - ENERGY = 0.42163 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.047675 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3851 6.4395 6.1788 0.0345 2.1285 4.3110 0.0000 1.3611 1.2278 1.2400 2.3498 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0625 -0.6212 6.0476 -3.5344 0.0564 -0.6157 0.0065 -0.7518 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3226 0.0522 0.3919 0.1027 6.1224 0.2523 0.0280 0.1457 :VZZ001: EFG INSIDE SPHERE 1 = 0.613688 UP TO R = 2.38000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.645680 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.4031 2.186110.0433 0.0107 0.7439 1.4423 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: 1.2990 -0.5904 0.0147 -0.6848 9.9819 -3.1210 0.0002 -2.7264 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.1041 0.0796 2.1714 0.1001 0.0615 0.2123 0.0105 0.2510 :VZZ002: EFG INSIDE SPHERE 2 = -4.122714 UP TO R = 2.11000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 60.000000 :SUM : SUM OF EIGENVALUES = -103.134788308 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 76.9831901132 = 26.1529790956 sum_i Sigma_oo(i)*n(i)/2= 81.7851081712 *n/2= 81.8111233392 :EORB -0.709693156498 ------- FeSe.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.460603430 Ry :2S 001: 2S -59.385573141 Ry :2PP001: 2P* -51.087647484 Ry :2P 001: 2P -50.170237422 Ry :3S 001: 3S -6.057491660 Ry 2.ATOM Se 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 1416.013 0.000 0.000 -1416.013 :1S 002: 1S -918.025112112 Ry :2S 002: 2S -117.290904335 Ry :2PP002: 2P* -105.138470266 Ry :2P 002: 2P -102.069092808 Ry :3S 002: 3S -14.904272211 Ry :3PP002: 3P* -10.748976564 Ry :3P 002: 3P -10.317428927 Ry ------- FeSe.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.823580 0.000000 14883.053298 14888.876878 :RTO002: 2 54.271181 0.000000 39112.289872 39166.561052 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 6.6132472 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0467423 :NTO002: TOTAL CHARGE IN SPHERE 2 = 31.6452824 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 120.00000 119.99730 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 6.6178940 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0447367 :OTO002: TOTAL CHARGE IN SPHERE 2 = 31.6463163 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 120.00000 120.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0016169 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0009600 :DIS : CHARGE DISTANCE ( 0.0016169 for atom 1 spin 1) 0.0012885 :BIG check (qbig,qrms,qtot) 0.539D-03 0.940D-03 0.129D-02 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 8.77593 DISTAN 0.0001308 :CHARG: CLM CHARGE TOTAL 3.20593 DISTAN 0.0003497 :REDuction and DMIX in Broyd: 1.0974 0.2000 :INFO : Dynamic rescale 0.391D+01 :INFO : Number of Memory Steps 8 Skipping 380 :INFO : Reduction 1.0568 Expected 0.1206 Next 0.0694 All 1.0515 :INFO : Bounds 0.533D-01 0.200D+00 0.144D+01 0.533D-01 :DIRM : MEMORY 8/8 RESCALE 3.905 RED 1.057 PRED 0.121 NEXT 0.069 :INFO : DMIXM and Projections 0.533D-01 0.694D-01 :DIRP : |BROYD|= 0.495D-03 |PRATT|= 0.157D-03 ANGLE= 56.0 DEGREES :DIRB : |BROYD|= 0.198D-02 |PRATT|= 0.112D-02 ANGLE= 56.2 DEGREES MSEC1 MIXING SCHEME WITH 0.053 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 6.6179157 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0447960 :CTO002: TOTAL CHARGE IN SPHERE 2 = 31.6462462 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 120.00000 120.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14812.664266 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 369.222 0.000 0.000 369.222 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 0.000 369.222 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 369.222000000 partial forces ------- FeSe.scf0 -------- --------- :ITE905:905. ITERATION --------- :NATO : 2 INDEPENDEND AND 4 TOTAL ATOMS IN UNITCELL SUBSTANCE: FeSe LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.12881 7.12881 10.43450 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 530.28024 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 80 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.31322E+00 :EFG001: EFG = 0.40250 *10**21 V / m**2 V20 TOT/SRF= 0.34858 -0.05150 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.20125 0.00000 0.00000 -0.20125 0.00000 0.00000 0.00000 -0.20125 0.00000 0.00000 -0.20125 0.00000 0.00000 0.00000 0.40250 0.00000 0.00000 0.40250 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 Se VCOUL-ZERO = 0.13074E+00 :EFG002: EFG = -4.14131 *10**21 V / m**2 V20 TOT/SRF= -3.58648 0.01024 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 2.07065 0.00000 0.00000 2.07065 0.00000 0.00000 0.00000 2.07065 0.00000 0.00000 2.07065 0.00000 0.00000 0.00000 -4.14131 0.00000 0.00000 -4.14131 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 1786.506 0.000 0.000 1786.506 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.5508947E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.5508947E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4439430E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4439430E-03 :DEN : DENSITY INTEGRALS = -6223.972563 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.65970 0.65248 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.42749 -0.65970 -0.76780 v5,v5c,v5x 0.17321 0.65248 -0.47927 :VZERY:v0,v0c,v0x -0.69293 0.00000 -0.69293 v5,v5c,v5x -0.69293 0.00000 -0.69293 :VZERX:v0,v0c,v0x 0.07550 0.75345 -0.67796 v5,v5c,v5x 0.07550 0.75345 -0.67796 ------- FeSe.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5675 E(BOTTOM)= -3.605 E(TOP)= -3.530 LOCAL ORBITAL :E2_0001: E( 2)= 0.2350 E(BOTTOM)= -0.010 E(TOP)= 0.480 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Se :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= 0.3000 APW+lo :E2_0002: E( 2)= -3.1250 E(BOTTOM)= -3.160 E(TOP)= -3.090 LOCAL ORBITAL :E0_0002: E( 0)= -1.0100 E(BOTTOM)= -1.550 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 551LOs: 54 RKM= 7.99 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5712868 -3.5712868 -3.5628160 -3.5628160 -3.5591108 :EIG00006: -3.5572302 -3.1218372 -3.1217776 -3.1213230 -3.1213020 :EIG00011: -3.1209145 -3.1209145 -3.1208667 -3.1208667 -3.1202052 :EIG00016: -3.1201619 -0.6606434 -0.5692344 -0.0391348 0.0781017 :EIG00021: 0.0948515 0.0948515 0.1505028 0.1593580 0.1593580 :EIG00026: 0.2838658 0.2867436 0.3285259 0.3443781 0.3443781 :EIG00031: 0.3776061 0.4276114 0.5278597 0.5278597 0.5881984 :EIG00036: 0.7359236 0.7980698 0.8921118 0.8921118 0.9150368 :EIG00041: 1.2867989 1.3449199 1.3578372 1.3700370 1.3755316 :EIG00046: 1.3790010 1.3790010 1.4300806 1.4678373 1.4678373 :EIG00051: 1.5871513 1.5871513 1.6774239 1.7094802 1.8902762 :EIG00056: 1.9661937 ******************************************************** :KPT : NUMBER OF K-POINTS: 819 ------- FeSe.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00022: 22 0.082149 0.146897 2.00000000 :BAN00023: 23 0.100478 0.157820 2.00000000 :BAN00024: 24 0.121276 0.179348 2.00000000 :BAN00025: 25 0.156499 0.240022 2.00000000 :BAN00026: 26 0.201429 0.287662 2.00000000 :BAN00027: 27 0.222411 0.300142 2.00000000 :BAN00028: 28 0.224627 0.328526 2.00000000 :BAN00029: 29 0.268291 0.358313 1.92522402 :BAN00030: 30 0.268298 0.358313 1.86092605 :BAN00031: 31 0.305777 0.453938 0.11785845 :BAN00032: 32 0.306042 0.455173 0.09599148 :BAN00033: 33 0.392407 0.527860 0.00000000 :BAN00034: 34 0.392407 0.527860 0.00000000 :BAN00035: 35 0.588198 0.851716 0.00000000 :BAN00036: 36 0.695085 0.862330 0.00000000 :BAN00037: 37 0.771355 0.970688 0.00000000 Energy to separate low and high energystates: -0.08913 :NLDA : NUMBER OF ELECTRONS = 60.000 :FLDA : F E R M I - ENERGY = 0.82894 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 60.000 :FER : F E R M I - ENERGY = 0.42167 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.047394 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3851 6.4395 6.1785 0.0345 2.1285 4.3110 0.0000 1.3612 1.2276 1.2399 2.3498 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0625 -0.6212 6.0476 -3.5343 0.0564 -0.6157 0.0065 -0.7518 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3226 0.0522 0.3919 0.1027 6.1221 0.2524 0.0280 0.1458 :VZZ001: EFG INSIDE SPHERE 1 = 0.601869 UP TO R = 2.38000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.645854 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.4031 2.186310.0433 0.0107 0.7439 1.4424 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: 1.2991 -0.5904 0.0147 -0.6849 9.9819 -3.1210 0.0002 -2.7264 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.1041 0.0796 2.1716 0.1001 0.0615 0.2123 0.0105 0.2511 :VZZ002: EFG INSIDE SPHERE 2 = -4.122697 UP TO R = 2.11000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 60.000000 :SUM : SUM OF EIGENVALUES = -103.134087273 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 76.9831901132 = 26.1529790956 sum_i Sigma_oo(i)*n(i)/2= 81.7851081712 *n/2= 81.8111233392 :EORB -0.709693156498 ------- FeSe.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.460487095 Ry :2S 001: 2S -59.385483103 Ry :2PP001: 2P* -51.087553587 Ry :2P 001: 2P -50.170143872 Ry :3S 001: 3S -6.057441092 Ry 2.ATOM Se 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 1416.855 0.000 0.000 -1416.855 :1S 002: 1S -918.025082394 Ry :2S 002: 2S -117.290881366 Ry :2PP002: 2P* -105.138445345 Ry :2P 002: 2P -102.069068156 Ry :3S 002: 3S -14.904286990 Ry :3PP002: 3P* -10.748991398 Ry :3P 002: 3P -10.317444478 Ry ------- FeSe.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.823358 0.000000 14883.052833 14888.876191 :RTO002: 2 54.271674 0.000000 39112.288761 39166.560435 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 6.6134625 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0464606 :NTO002: TOTAL CHARGE IN SPHERE 2 = 31.6454565 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 120.00000 119.99730 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 6.6179157 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0447960 :OTO002: TOTAL CHARGE IN SPHERE 2 = 31.6462462 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 120.00000 120.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0013719 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0007284 :DIS : CHARGE DISTANCE ( 0.0013719 for atom 1 spin 1) 0.0010501 :BIG check (qbig,qrms,qtot) 0.457D-03 0.777D-03 0.105D-02 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 8.77589 DISTAN 0.0001052 :CHARG: CLM CHARGE TOTAL 3.20593 DISTAN 0.0002877 :REDuction and DMIX in Broyd: 1.0979 0.2000 :INFO : Dynamic rescale 0.402D+01 :INFO : Number of Memory Steps 8 Skipping 381 :INFO : Reduction 0.8136 Expected 0.0694 Next 0.0873 All 0.8223 :INFO : Bounds 0.648D-01 0.200D+00 0.115D+01 0.648D-01 :DIRM : MEMORY 8/8 RESCALE 4.023 RED 0.814 PRED 0.069 NEXT 0.087 :INFO : DMIXM and Projections 0.648D-01 0.873D-01 :DIRP : |BROYD|= 0.307D-04 |PRATT|= 0.158D-03 ANGLE= 66.7 DEGREES :DIRB : |BROYD|= 0.907D-04 |PRATT|= 0.112D-02 ANGLE= 47.0 DEGREES MSEC1 MIXING SCHEME WITH 0.065 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 6.6179150 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0447977 :CTO002: TOTAL CHARGE IN SPHERE 2 = 31.6462448 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 120.00000 120.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14812.664205 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 369.651 0.000 0.000 369.651 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 369.651 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 369.651000000 partial forces ------- FeSe.scf0 -------- --------- :ITE906:906. ITERATION --------- :NATO : 2 INDEPENDEND AND 4 TOTAL ATOMS IN UNITCELL SUBSTANCE: FeSe LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.12881 7.12881 10.43450 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 530.28024 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 80 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.31322E+00 :EFG001: EFG = 0.40378 *10**21 V / m**2 V20 TOT/SRF= 0.34968 -0.05150 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.20189 0.00000 0.00000 -0.20189 0.00000 0.00000 0.00000 -0.20189 0.00000 0.00000 -0.20189 0.00000 0.00000 0.00000 0.40378 0.00000 0.00000 0.40378 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 Se VCOUL-ZERO = 0.13074E+00 :EFG002: EFG = -4.14122 *10**21 V / m**2 V20 TOT/SRF= -3.58640 0.01024 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 2.07061 0.00000 0.00000 2.07061 0.00000 0.00000 0.00000 2.07061 0.00000 0.00000 2.07061 0.00000 0.00000 0.00000 -4.14122 0.00000 0.00000 -4.14122 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 1786.594 0.000 0.000 1786.594 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.5509062E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.5509062E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4439481E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4439481E-03 :DEN : DENSITY INTEGRALS = -6223.972429 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.65970 0.65249 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.42749 -0.65970 -0.76780 v5,v5c,v5x 0.17322 0.65249 -0.47927 :VZERY:v0,v0c,v0x -0.69293 0.00000 -0.69293 v5,v5c,v5x -0.69293 0.00000 -0.69293 :VZERX:v0,v0c,v0x 0.07550 0.75345 -0.67796 v5,v5c,v5x 0.07550 0.75345 -0.67796 ------- FeSe.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5675 E(BOTTOM)= -3.605 E(TOP)= -3.530 LOCAL ORBITAL :E2_0001: E( 2)= 0.2350 E(BOTTOM)= -0.010 E(TOP)= 0.480 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Se :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= 0.3000 APW+lo :E2_0002: E( 2)= -3.1250 E(BOTTOM)= -3.160 E(TOP)= -3.090 LOCAL ORBITAL :E0_0002: E( 0)= -1.0100 E(BOTTOM)= -1.550 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 551LOs: 54 RKM= 7.99 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5712840 -3.5712840 -3.5628131 -3.5628131 -3.5591123 :EIG00006: -3.5572316 -3.1218397 -3.1217801 -3.1213255 -3.1213045 :EIG00011: -3.1209171 -3.1209171 -3.1208693 -3.1208693 -3.1202078 :EIG00016: -3.1201645 -0.6606444 -0.5692355 -0.0391352 0.0781027 :EIG00021: 0.0948511 0.0948511 0.1505050 0.1593575 0.1593575 :EIG00026: 0.2838653 0.2867432 0.3285288 0.3443782 0.3443782 :EIG00031: 0.3776092 0.4276117 0.5278597 0.5278597 0.5881977 :EIG00036: 0.7359241 0.7980693 0.8921120 0.8921120 0.9150361 :EIG00041: 1.2867989 1.3449200 1.3578366 1.3700374 1.3755317 :EIG00046: 1.3790007 1.3790007 1.4300801 1.4678373 1.4678373 :EIG00051: 1.5871514 1.5871514 1.6774241 1.7094796 1.8902760 :EIG00056: 1.9661945 ******************************************************** :KPT : NUMBER OF K-POINTS: 819 ------- FeSe.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00022: 22 0.082149 0.146897 2.00000000 :BAN00023: 23 0.100478 0.157822 2.00000000 :BAN00024: 24 0.121276 0.179347 2.00000000 :BAN00025: 25 0.156501 0.240024 2.00000000 :BAN00026: 26 0.201429 0.287662 2.00000000 :BAN00027: 27 0.222412 0.300142 2.00000000 :BAN00028: 28 0.224627 0.328529 2.00000000 :BAN00029: 29 0.268292 0.358313 1.92522684 :BAN00030: 30 0.268298 0.358313 1.86092536 :BAN00031: 31 0.305777 0.453938 0.11785777 :BAN00032: 32 0.306042 0.455173 0.09599003 :BAN00033: 33 0.392408 0.527860 0.00000000 :BAN00034: 34 0.392408 0.527860 0.00000000 :BAN00035: 35 0.588198 0.851715 0.00000000 :BAN00036: 36 0.695085 0.862331 0.00000000 :BAN00037: 37 0.771355 0.970688 0.00000000 Energy to separate low and high energystates: -0.08914 :NLDA : NUMBER OF ELECTRONS = 60.000 :FLDA : F E R M I - ENERGY = 0.82894 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 60.000 :FER : F E R M I - ENERGY = 0.42167 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.047387 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3851 6.4395 6.1785 0.0345 2.1285 4.3110 0.0000 1.3612 1.2276 1.2399 2.3498 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0625 -0.6212 6.0476 -3.5343 0.0564 -0.6157 0.0065 -0.7518 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3226 0.0522 0.3919 0.1027 6.1221 0.2524 0.0280 0.1458 :VZZ001: EFG INSIDE SPHERE 1 = 0.600621 UP TO R = 2.38000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.645859 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.4031 2.186310.0433 0.0107 0.7439 1.4424 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: 1.2991 -0.5904 0.0147 -0.6849 9.9819 -3.1210 0.0002 -2.7264 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.1041 0.0796 2.1716 0.1001 0.0615 0.2123 0.0105 0.2511 :VZZ002: EFG INSIDE SPHERE 2 = -4.122720 UP TO R = 2.11000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 60.000000 :SUM : SUM OF EIGENVALUES = -103.134117956 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 76.9831901132 = 26.1529790956 sum_i Sigma_oo(i)*n(i)/2= 81.7851081712 *n/2= 81.8111233392 :EORB -0.709693156498 ------- FeSe.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.460488028 Ry :2S 001: 2S -59.385481692 Ry :2PP001: 2P* -51.087552446 Ry :2P 001: 2P -50.170142708 Ry :3S 001: 3S -6.057439540 Ry 2.ATOM Se 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 1416.904 0.000 0.000 -1416.904 :1S 002: 1S -918.025086775 Ry :2S 002: 2S -117.290885379 Ry :2PP002: 2P* -105.138449440 Ry :2P 002: 2P -102.069072240 Ry :3S 002: 3S -14.904289612 Ry :3PP002: 3P* -10.748994009 Ry :3P 002: 3P -10.317447058 Ry ------- FeSe.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.823360 0.000000 14883.052974 14888.876334 :RTO002: 2 54.271713 0.000000 39112.288812 39166.560525 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 6.6134662 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0464541 :NTO002: TOTAL CHARGE IN SPHERE 2 = 31.6454611 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 120.00000 119.99730 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 6.6179150 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0447977 :OTO002: TOTAL CHARGE IN SPHERE 2 = 31.6462448 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 120.00000 120.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0013618 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0007239 :DIS : CHARGE DISTANCE ( 0.0013618 for atom 1 spin 1) 0.0010428 :BIG check (qbig,qrms,qtot) 0.454D-03 0.771D-03 0.104D-02 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 8.77590 DISTAN 0.0001043 :CHARG: CLM CHARGE TOTAL 3.20593 DISTAN 0.0002850 :REDuction and DMIX in Broyd: 1.0979 0.2000 :INFO : Dynamic rescale 0.415D+01 :INFO : Number of Memory Steps 8 Skipping 382 :INFO : Reduction 0.9911 Expected 0.0873 Next 0.0872 All 0.9907 :INFO : Bounds 0.654D-01 0.200D+00 0.115D+01 0.654D-01 :DIRM : MEMORY 8/8 RESCALE 4.152 RED 0.991 PRED 0.087 NEXT 0.087 :INFO : DMIXM and Projections 0.654D-01 0.872D-01 :DIRP : |BROYD|= 0.109D-03 |PRATT|= 0.163D-03 ANGLE= 116.9 DEGREES :DIRB : |BROYD|= 0.333D-03 |PRATT|= 0.112D-02 ANGLE= 135.5 DEGREES MSEC1 MIXING SCHEME WITH 0.065 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 6.6179207 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0447867 :CTO002: TOTAL CHARGE IN SPHERE 2 = 31.6462529 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 120.00000 120.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14812.664204 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 369.690 0.000 0.000 369.690 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 369.690 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 369.690000000 partial forces ------- FeSe.scf0 -------- --------- :ITE907:907. ITERATION --------- :NATO : 2 INDEPENDEND AND 4 TOTAL ATOMS IN UNITCELL SUBSTANCE: FeSe LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.12881 7.12881 10.43450 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 530.28024 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 80 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.31322E+00 :EFG001: EFG = 0.39969 *10**21 V / m**2 V20 TOT/SRF= 0.34614 -0.05150 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.19984 0.00000 0.00000 -0.19984 0.00000 0.00000 0.00000 -0.19984 0.00000 0.00000 -0.19984 0.00000 0.00000 0.00000 0.39969 0.00000 0.00000 0.39969 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 Se VCOUL-ZERO = 0.13074E+00 :EFG002: EFG = -4.14117 *10**21 V / m**2 V20 TOT/SRF= -3.58636 0.01024 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 2.07058 0.00000 0.00000 2.07058 0.00000 0.00000 0.00000 2.07058 0.00000 0.00000 2.07058 0.00000 0.00000 0.00000 -4.14117 0.00000 0.00000 -4.14117 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 1786.326 0.000 0.000 1786.326 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.5508687E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.5508687E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4439293E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4439293E-03 :DEN : DENSITY INTEGRALS = -6223.972614 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.65970 0.65248 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.42750 -0.65970 -0.76780 v5,v5c,v5x 0.17321 0.65248 -0.47927 :VZERY:v0,v0c,v0x -0.69293 0.00000 -0.69293 v5,v5c,v5x -0.69293 0.00000 -0.69293 :VZERX:v0,v0c,v0x 0.07550 0.75345 -0.67796 v5,v5c,v5x 0.07550 0.75345 -0.67796 ------- FeSe.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5675 E(BOTTOM)= -3.605 E(TOP)= -3.530 LOCAL ORBITAL :E2_0001: E( 2)= 0.2350 E(BOTTOM)= -0.010 E(TOP)= 0.480 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Se :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= 0.3000 APW+lo :E2_0002: E( 2)= -3.1250 E(BOTTOM)= -3.160 E(TOP)= -3.090 LOCAL ORBITAL :E0_0002: E( 0)= -1.0100 E(BOTTOM)= -1.550 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 551LOs: 54 RKM= 7.99 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5712971 -3.5712971 -3.5628263 -3.5628263 -3.5591108 :EIG00006: -3.5572302 -3.1218311 -3.1217715 -3.1213169 -3.1212958 :EIG00011: -3.1209085 -3.1209085 -3.1208607 -3.1208607 -3.1201992 :EIG00016: -3.1201559 -0.6606406 -0.5692311 -0.0391347 0.0780972 :EIG00021: 0.0948510 0.0948510 0.1504945 0.1593589 0.1593589 :EIG00026: 0.2838647 0.2867425 0.3285154 0.3443753 0.3443753 :EIG00031: 0.3775955 0.4276108 0.5278594 0.5278594 0.5881999 :EIG00036: 0.7359211 0.7980708 0.8921110 0.8921110 0.9150390 :EIG00041: 1.2867992 1.3449203 1.3578390 1.3700368 1.3755312 :EIG00046: 1.3790007 1.3790007 1.4300822 1.4678381 1.4678381 :EIG00051: 1.5871514 1.5871514 1.6774237 1.7094814 1.8902767 :EIG00056: 1.9661912 ******************************************************** :KPT : NUMBER OF K-POINTS: 819 ------- FeSe.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00022: 22 0.082149 0.146896 2.00000000 :BAN00023: 23 0.100474 0.157812 2.00000000 :BAN00024: 24 0.121275 0.179348 2.00000000 :BAN00025: 25 0.156491 0.240015 2.00000000 :BAN00026: 26 0.201425 0.287661 2.00000000 :BAN00027: 27 0.222406 0.300141 2.00000000 :BAN00028: 28 0.224625 0.328515 2.00000000 :BAN00029: 29 0.268285 0.358311 1.92521610 :BAN00030: 30 0.268294 0.358311 1.86093154 :BAN00031: 31 0.305773 0.453936 0.11785865 :BAN00032: 32 0.306038 0.455170 0.09599371 :BAN00033: 33 0.392402 0.527859 0.00000000 :BAN00034: 34 0.392402 0.527859 0.00000000 :BAN00035: 35 0.588200 0.851717 0.00000000 :BAN00036: 36 0.695084 0.862330 0.00000000 :BAN00037: 37 0.771353 0.970687 0.00000000 Energy to separate low and high energystates: -0.08913 :NLDA : NUMBER OF ELECTRONS = 60.000 :FLDA : F E R M I - ENERGY = 0.82894 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 60.000 :FER : F E R M I - ENERGY = 0.42166 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.047430 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3851 6.4395 6.1786 0.0345 2.1285 4.3110 0.0000 1.3612 1.2277 1.2400 2.3498 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0625 -0.6212 6.0476 -3.5343 0.0564 -0.6157 0.0065 -0.7518 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3226 0.0522 0.3919 0.1027 6.1221 0.2524 0.0280 0.1458 :VZZ001: EFG INSIDE SPHERE 1 = 0.604804 UP TO R = 2.38000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.645831 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.4031 2.186310.0433 0.0107 0.7439 1.4424 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: 1.2991 -0.5904 0.0147 -0.6849 9.9819 -3.1210 0.0002 -2.7264 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.1041 0.0796 2.1716 0.1001 0.0615 0.2123 0.0105 0.2511 :VZZ002: EFG INSIDE SPHERE 2 = -4.122546 UP TO R = 2.11000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 60.000000 :SUM : SUM OF EIGENVALUES = -103.134094326 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 76.9831901132 = 26.1529790956 sum_i Sigma_oo(i)*n(i)/2= 81.7851081712 *n/2= 81.8111233392 :EORB -0.709693156498 ------- FeSe.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.460492382 Ry :2S 001: 2S -59.385491807 Ry :2PP001: 2P* -51.087561936 Ry :2P 001: 2P -50.170152253 Ry :3S 001: 3S -6.057448264 Ry 2.ATOM Se 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 1416.749 0.000 0.000 -1416.749 :1S 002: 1S -918.025075323 Ry :2S 002: 2S -117.290874610 Ry :2PP002: 2P* -105.138438542 Ry :2P 002: 2P -102.069061360 Ry :3S 002: 3S -14.904280804 Ry :3PP002: 3P* -10.748985230 Ry :3P 002: 3P -10.317438329 Ry ------- FeSe.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.823375 0.000000 14883.052559 14888.875934 :RTO002: 2 54.271574 0.000000 39112.288722 39166.560296 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 6.6134354 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0464971 :NTO002: TOTAL CHARGE IN SPHERE 2 = 31.6454336 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 120.00000 119.99730 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 6.6179207 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0447867 :OTO002: TOTAL CHARGE IN SPHERE 2 = 31.6462529 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 120.00000 120.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0014115 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0007541 :DIS : CHARGE DISTANCE ( 0.0014115 for atom 1 spin 1) 0.0010828 :BIG check (qbig,qrms,qtot) 0.471D-03 0.800D-03 0.108D-02 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 8.77586 DISTAN 0.0001087 :CHARG: CLM CHARGE TOTAL 3.20593 DISTAN 0.0002973 :REDuction and DMIX in Broyd: 1.0978 0.2000 :INFO : Dynamic rescale 0.429D+01 :INFO : Number of Memory Steps 8 Skipping 383 :INFO : Reduction 1.0426 Expected 0.0872 Next 0.0831 All 1.0430 :INFO : Bounds 0.627D-01 0.200D+00 0.120D+01 0.627D-01 :DIRM : MEMORY 8/8 RESCALE 4.293 RED 1.043 PRED 0.087 NEXT 0.083 :INFO : DMIXM and Projections 0.627D-01 0.831D-01 :DIRP : |BROYD|= 0.825D-04 |PRATT|= 0.169D-03 ANGLE= 61.0 DEGREES :DIRB : |BROYD|= 0.232D-03 |PRATT|= 0.112D-02 ANGLE= 51.7 DEGREES MSEC1 MIXING SCHEME WITH 0.063 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 6.6178991 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0448022 :CTO002: TOTAL CHARGE IN SPHERE 2 = 31.6462483 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 120.00000 120.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14812.664213 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 369.577 0.000 0.000 369.577 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 369.577 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 369.577000000 partial forces ------- FeSe.scf0 -------- --------- :ITE908:908. ITERATION --------- :NATO : 2 INDEPENDEND AND 4 TOTAL ATOMS IN UNITCELL SUBSTANCE: FeSe LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.12881 7.12881 10.43450 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 530.28024 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 80 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.31322E+00 :EFG001: EFG = 0.40162 *10**21 V / m**2 V20 TOT/SRF= 0.34781 -0.05148 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.20081 0.00000 0.00000 -0.20081 0.00000 0.00000 0.00000 -0.20081 0.00000 0.00000 -0.20081 0.00000 0.00000 0.00000 0.40162 0.00000 0.00000 0.40162 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 Se VCOUL-ZERO = 0.13074E+00 :EFG002: EFG = -4.14144 *10**21 V / m**2 V20 TOT/SRF= -3.58659 0.01023 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 2.07072 0.00000 0.00000 2.07072 0.00000 0.00000 0.00000 2.07072 0.00000 0.00000 2.07072 0.00000 0.00000 0.00000 -4.14144 0.00000 0.00000 -4.14144 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 1786.205 0.000 0.000 1786.205 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.5508740E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.5508740E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4439372E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4439372E-03 :DEN : DENSITY INTEGRALS = -6223.972516 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.65969 0.65248 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.42748 -0.65969 -0.76780 v5,v5c,v5x 0.17321 0.65248 -0.47927 :VZERY:v0,v0c,v0x -0.69293 0.00000 -0.69293 v5,v5c,v5x -0.69293 0.00000 -0.69293 :VZERX:v0,v0c,v0x 0.07550 0.75345 -0.67796 v5,v5c,v5x 0.07550 0.75345 -0.67796 ------- FeSe.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5675 E(BOTTOM)= -3.605 E(TOP)= -3.530 LOCAL ORBITAL :E2_0001: E( 2)= 0.2350 E(BOTTOM)= -0.010 E(TOP)= 0.480 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Se :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= 0.3000 APW+lo :E2_0002: E( 2)= -3.1250 E(BOTTOM)= -3.160 E(TOP)= -3.090 LOCAL ORBITAL :E0_0002: E( 0)= -1.0100 E(BOTTOM)= -1.550 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 551LOs: 54 RKM= 7.99 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5712849 -3.5712849 -3.5628141 -3.5628141 -3.5591076 :EIG00006: -3.5572269 -3.1218381 -3.1217785 -3.1213239 -3.1213028 :EIG00011: -3.1209155 -3.1209155 -3.1208677 -3.1208677 -3.1202062 :EIG00016: -3.1201629 -0.6606427 -0.5692337 -0.0391343 0.0781034 :EIG00021: 0.0948535 0.0948535 0.1505055 0.1593591 0.1593591 :EIG00026: 0.2838682 0.2867450 0.3285280 0.3443801 0.3443801 :EIG00031: 0.3776083 0.4276099 0.5278602 0.5278602 0.5881990 :EIG00036: 0.7359247 0.7980705 0.8921121 0.8921121 0.9150367 :EIG00041: 1.2867978 1.3449191 1.3578369 1.3700361 1.3755308 :EIG00046: 1.3790026 1.3790026 1.4300808 1.4678361 1.4678361 :EIG00051: 1.5871499 1.5871499 1.6774230 1.7094807 1.8902757 :EIG00056: 1.9661933 ******************************************************** :KPT : NUMBER OF K-POINTS: 819 ------- FeSe.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00022: 22 0.082151 0.146898 2.00000000 :BAN00023: 23 0.100479 0.157823 2.00000000 :BAN00024: 24 0.121278 0.179349 2.00000000 :BAN00025: 25 0.156501 0.240025 2.00000000 :BAN00026: 26 0.201431 0.287665 2.00000000 :BAN00027: 27 0.222413 0.300143 2.00000000 :BAN00028: 28 0.224630 0.328528 2.00000000 :BAN00029: 29 0.268293 0.358316 1.92522430 :BAN00030: 30 0.268301 0.358316 1.86092196 :BAN00031: 31 0.305780 0.453939 0.11786045 :BAN00032: 32 0.306045 0.455173 0.09599329 :BAN00033: 33 0.392409 0.527860 0.00000000 :BAN00034: 34 0.392409 0.527860 0.00000000 :BAN00035: 35 0.588199 0.851717 0.00000000 :BAN00036: 36 0.695085 0.862329 0.00000000 :BAN00037: 37 0.771354 0.970688 0.00000000 Energy to separate low and high energystates: -0.08913 :NLDA : NUMBER OF ELECTRONS = 60.000 :FLDA : F E R M I - ENERGY = 0.82894 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 60.000 :FER : F E R M I - ENERGY = 0.42167 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.047376 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3851 6.4395 6.1785 0.0345 2.1285 4.3110 0.0000 1.3612 1.2276 1.2399 2.3498 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0624 -0.6212 6.0476 -3.5343 0.0564 -0.6157 0.0065 -0.7518 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3226 0.0522 0.3919 0.1027 6.1221 0.2524 0.0280 0.1458 :VZZ001: EFG INSIDE SPHERE 1 = 0.602372 UP TO R = 2.38000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.645862 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.4031 2.186310.0433 0.0107 0.7439 1.4424 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: 1.2991 -0.5904 0.0147 -0.6849 9.9819 -3.1210 0.0002 -2.7264 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.1041 0.0796 2.1716 0.1001 0.0615 0.2123 0.0105 0.2511 :VZZ002: EFG INSIDE SPHERE 2 = -4.122938 UP TO R = 2.11000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 60.000000 :SUM : SUM OF EIGENVALUES = -103.134036194 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 76.9831901132 = 26.1529790956 sum_i Sigma_oo(i)*n(i)/2= 81.7851081712 *n/2= 81.8111233392 :EORB -0.709693156498 ------- FeSe.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.460488886 Ry :2S 001: 2S -59.385483634 Ry :2PP001: 2P* -51.087554314 Ry :2P 001: 2P -50.170144582 Ry :3S 001: 3S -6.057438856 Ry 2.ATOM Se 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 1416.670 0.000 0.000 -1416.670 :1S 002: 1S -918.025086366 Ry :2S 002: 2S -117.290884637 Ry :2PP002: 2P* -105.138448771 Ry :2P 002: 2P -102.069071562 Ry :3S 002: 3S -14.904287943 Ry :3PP002: 3P* -10.748992354 Ry :3P 002: 3P -10.317445393 Ry ------- FeSe.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.823332 0.000000 14883.052918 14888.876250 :RTO002: 2 54.271625 0.000000 39112.288860 39166.560485 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 6.6134812 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0464431 :NTO002: TOTAL CHARGE IN SPHERE 2 = 31.6454646 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 120.00000 119.99730 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 6.6178991 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0448022 :OTO002: TOTAL CHARGE IN SPHERE 2 = 31.6462483 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 120.00000 120.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0013614 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0007229 :DIS : CHARGE DISTANCE ( 0.0013614 for atom 1 spin 1) 0.0010421 :BIG check (qbig,qrms,qtot) 0.454D-03 0.771D-03 0.104D-02 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 8.77587 DISTAN 0.0001045 :CHARG: CLM CHARGE TOTAL 3.20593 DISTAN 0.0002868 :REDuction and DMIX in Broyd: 1.0979 0.2000 :INFO : Dynamic rescale 0.445D+01 :INFO : Number of Memory Steps 8 Skipping 384 :INFO : Reduction 0.9627 Expected 0.0831 Next 0.0826 All 0.9645 :INFO : Bounds 0.650D-01 0.200D+00 0.121D+01 0.650D-01 :DIRM : MEMORY 8/8 RESCALE 4.452 RED 0.963 PRED 0.083 NEXT 0.083 :INFO : DMIXM and Projections 0.650D-01 0.826D-01 :DIRP : |BROYD|= 0.922D-04 |PRATT|= 0.174D-03 ANGLE= 71.9 DEGREES :DIRB : |BROYD|= 0.190D-03 |PRATT|= 0.112D-02 ANGLE= 62.9 DEGREES MSEC1 MIXING SCHEME WITH 0.065 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 6.6178915 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0448098 :CTO002: TOTAL CHARGE IN SPHERE 2 = 31.6462444 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 120.00000 120.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14812.664201 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 369.535 0.000 0.000 369.535 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 369.535 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 369.535000000 partial forces ------- FeSe.scf0 -------- --------- :ITE909:909. ITERATION --------- :NATO : 2 INDEPENDEND AND 4 TOTAL ATOMS IN UNITCELL SUBSTANCE: FeSe LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.12881 7.12881 10.43450 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 530.28024 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 80 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.31322E+00 :EFG001: EFG = 0.40217 *10**21 V / m**2 V20 TOT/SRF= 0.34829 -0.05150 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.20108 0.00000 0.00000 -0.20108 0.00000 0.00000 0.00000 -0.20108 0.00000 0.00000 -0.20108 0.00000 0.00000 0.00000 0.40217 0.00000 0.00000 0.40217 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 Se VCOUL-ZERO = 0.13074E+00 :EFG002: EFG = -4.13977 *10**21 V / m**2 V20 TOT/SRF= -3.58514 0.01024 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 2.06988 0.00000 0.00000 2.06988 0.00000 0.00000 0.00000 2.06988 0.00000 0.00000 2.06988 0.00000 0.00000 0.00000 -4.13977 0.00000 0.00000 -4.13977 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 1786.206 0.000 0.000 1786.206 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.5508832E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.5508832E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4439495E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4439495E-03 :DEN : DENSITY INTEGRALS = -6223.972542 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.65969 0.65248 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.42748 -0.65969 -0.76780 v5,v5c,v5x 0.17321 0.65248 -0.47927 :VZERY:v0,v0c,v0x -0.69293 0.00000 -0.69293 v5,v5c,v5x -0.69293 0.00000 -0.69293 :VZERX:v0,v0c,v0x 0.07550 0.75345 -0.67796 v5,v5c,v5x 0.07550 0.75345 -0.67796 ------- FeSe.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5675 E(BOTTOM)= -3.605 E(TOP)= -3.530 LOCAL ORBITAL :E2_0001: E( 2)= 0.2350 E(BOTTOM)= -0.010 E(TOP)= 0.480 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Se :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= 0.3000 APW+lo :E2_0002: E( 2)= -3.1250 E(BOTTOM)= -3.160 E(TOP)= -3.090 LOCAL ORBITAL :E0_0002: E( 0)= -1.0100 E(BOTTOM)= -1.550 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 551LOs: 54 RKM= 7.99 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5712790 -3.5712790 -3.5628081 -3.5628081 -3.5591025 :EIG00006: -3.5572218 -3.1218405 -3.1217809 -3.1213264 -3.1213053 :EIG00011: -3.1209184 -3.1209184 -3.1208706 -3.1208706 -3.1202093 :EIG00016: -3.1201660 -0.6606435 -0.5692348 -0.0391346 0.0781054 :EIG00021: 0.0948560 0.0948560 0.1505100 0.1593601 0.1593601 :EIG00026: 0.2838728 0.2867487 0.3285336 0.3443840 0.3443840 :EIG00031: 0.3776138 0.4276098 0.5278621 0.5278621 0.5881991 :EIG00036: 0.7359269 0.7980714 0.8921124 0.8921124 0.9150376 :EIG00041: 1.2867970 1.3449186 1.3578360 1.3700368 1.3755307 :EIG00046: 1.3790036 1.3790036 1.4300812 1.4678361 1.4678361 :EIG00051: 1.5871498 1.5871498 1.6774254 1.7094812 1.8902771 :EIG00056: 1.9661946 ******************************************************** :KPT : NUMBER OF K-POINTS: 819 ------- FeSe.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00022: 22 0.082153 0.146899 2.00000000 :BAN00023: 23 0.100480 0.157827 2.00000000 :BAN00024: 24 0.121281 0.179351 2.00000000 :BAN00025: 25 0.156506 0.240029 2.00000000 :BAN00026: 26 0.201435 0.287669 2.00000000 :BAN00027: 27 0.222417 0.300146 2.00000000 :BAN00028: 28 0.224634 0.328534 2.00000000 :BAN00029: 29 0.268298 0.358319 1.92522721 :BAN00030: 30 0.268305 0.358319 1.86091900 :BAN00031: 31 0.305785 0.453941 0.11786258 :BAN00032: 32 0.306050 0.455175 0.09599557 :BAN00033: 33 0.392414 0.527862 0.00000000 :BAN00034: 34 0.392414 0.527862 0.00000000 :BAN00035: 35 0.588199 0.851717 0.00000000 :BAN00036: 36 0.695087 0.862330 0.00000000 :BAN00037: 37 0.771355 0.970689 0.00000000 Energy to separate low and high energystates: -0.08913 :NLDA : NUMBER OF ELECTRONS = 60.000 :FLDA : F E R M I - ENERGY = 0.82895 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 60.000 :FER : F E R M I - ENERGY = 0.42167 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.047346 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3851 6.4395 6.1785 0.0345 2.1285 4.3110 0.0000 1.3612 1.2276 1.2399 2.3498 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0624 -0.6212 6.0476 -3.5343 0.0564 -0.6157 0.0065 -0.7518 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3226 0.0522 0.3919 0.1027 6.1221 0.2524 0.0280 0.1458 :VZZ001: EFG INSIDE SPHERE 1 = 0.602121 UP TO R = 2.38000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.645880 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.4031 2.186310.0433 0.0107 0.7439 1.4424 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: 1.2991 -0.5904 0.0147 -0.6849 9.9819 -3.1210 0.0002 -2.7264 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.1041 0.0796 2.1716 0.1001 0.0615 0.2123 0.0105 0.2511 :VZZ002: EFG INSIDE SPHERE 2 = -4.123251 UP TO R = 2.11000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 60.000000 :SUM : SUM OF EIGENVALUES = -103.133963226 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 76.9831901132 = 26.1529790956 sum_i Sigma_oo(i)*n(i)/2= 81.7851081712 *n/2= 81.8111233392 :EORB -0.709693156498 ------- FeSe.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.460491900 Ry :2S 001: 2S -59.385481355 Ry :2PP001: 2P* -51.087552716 Ry :2P 001: 2P -50.170142923 Ry :3S 001: 3S -6.057433011 Ry 2.ATOM Se 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 1416.675 0.000 0.000 -1416.675 :1S 002: 1S -918.025087784 Ry :2S 002: 2S -117.290886593 Ry :2PP002: 2P* -105.138450631 Ry :2P 002: 2P -102.069073434 Ry :3S 002: 3S -14.904290756 Ry :3PP002: 3P* -10.748995152 Ry :3P 002: 3P -10.317448197 Ry ------- FeSe.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.823313 0.000000 14883.053122 14888.876435 :RTO002: 2 54.271675 0.000000 39112.288801 39166.560476 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 6.6135061 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0464132 :NTO002: TOTAL CHARGE IN SPHERE 2 = 31.6454820 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 120.00000 119.99730 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 6.6178915 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0448098 :OTO002: TOTAL CHARGE IN SPHERE 2 = 31.6462444 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 120.00000 120.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0013281 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0007043 :DIS : CHARGE DISTANCE ( 0.0013281 for atom 1 spin 1) 0.0010162 :BIG check (qbig,qrms,qtot) 0.443D-03 0.752D-03 0.102D-02 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 8.77590 DISTAN 0.0001020 :CHARG: CLM CHARGE TOTAL 3.20593 DISTAN 0.0002810 :REDuction and DMIX in Broyd: 1.0980 0.2000 :INFO : Dynamic rescale 0.463D+01 :INFO : Number of Memory Steps 8 Skipping 385 :INFO : Reduction 0.9782 Expected 0.0826 Next 0.0844 All 0.9799 :INFO : Bounds 0.664D-01 0.200D+00 0.118D+01 0.664D-01 :DIRM : MEMORY 8/8 RESCALE 4.627 RED 0.978 PRED 0.083 NEXT 0.084 :INFO : DMIXM and Projections 0.664D-01 0.844D-01 :DIRP : |BROYD|= 0.180D-03 |PRATT|= 0.180D-03 ANGLE= 67.5 DEGREES :DIRB : |BROYD|= 0.455D-03 |PRATT|= 0.112D-02 ANGLE= 57.0 DEGREES MSEC1 MIXING SCHEME WITH 0.066 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 6.6178783 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0448256 :CTO002: TOTAL CHARGE IN SPHERE 2 = 31.6462353 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 120.00000 120.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14812.664194 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 369.531 0.000 0.000 369.531 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 0.000 369.531 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 369.531000000 partial forces ------- FeSe.scf0 -------- --------- :ITE910:910. ITERATION --------- :NATO : 2 INDEPENDEND AND 4 TOTAL ATOMS IN UNITCELL SUBSTANCE: FeSe LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.12881 7.12881 10.43450 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 530.28024 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 80 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.31323E+00 :EFG001: EFG = 0.40480 *10**21 V / m**2 V20 TOT/SRF= 0.35057 -0.05151 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.20240 0.00000 0.00000 -0.20240 0.00000 0.00000 0.00000 -0.20240 0.00000 0.00000 -0.20240 0.00000 0.00000 0.00000 0.40480 0.00000 0.00000 0.40480 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 Se VCOUL-ZERO = 0.13073E+00 :EFG002: EFG = -4.13689 *10**21 V / m**2 V20 TOT/SRF= -3.58265 0.01025 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 2.06844 0.00000 0.00000 2.06844 0.00000 0.00000 0.00000 2.06844 0.00000 0.00000 2.06844 0.00000 0.00000 0.00000 -4.13689 0.00000 0.00000 -4.13689 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 1786.211 0.000 0.000 1786.211 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.5509127E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.5509127E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4439856E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4439856E-03 :DEN : DENSITY INTEGRALS = -6223.972582 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.65968 0.65247 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.42748 -0.65968 -0.76780 v5,v5c,v5x 0.17320 0.65247 -0.47927 :VZERY:v0,v0c,v0x -0.69293 0.00000 -0.69293 v5,v5c,v5x -0.69293 0.00000 -0.69293 :VZERX:v0,v0c,v0x 0.07550 0.75345 -0.67795 v5,v5c,v5x 0.07550 0.75345 -0.67795 ------- FeSe.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5675 E(BOTTOM)= -3.605 E(TOP)= -3.530 LOCAL ORBITAL :E2_0001: E( 2)= 0.2350 E(BOTTOM)= -0.010 E(TOP)= 0.480 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Se :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= 0.3000 APW+lo :E2_0002: E( 2)= -3.1250 E(BOTTOM)= -3.160 E(TOP)= -3.090 LOCAL ORBITAL :E0_0002: E( 0)= -1.0100 E(BOTTOM)= -1.550 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 551LOs: 54 RKM= 7.99 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5712633 -3.5712633 -3.5627923 -3.5627923 -3.5590948 :EIG00006: -3.5572142 -3.1218466 -3.1217870 -3.1213326 -3.1213115 :EIG00011: -3.1209253 -3.1209253 -3.1208775 -3.1208775 -3.1202165 :EIG00016: -3.1201732 -0.6606455 -0.5692374 -0.0391348 0.0781120 :EIG00021: 0.0948612 0.0948612 0.1505229 0.1593620 0.1593620 :EIG00026: 0.2838809 0.2867549 0.3285492 0.3443921 0.3443921 :EIG00031: 0.3776291 0.4276096 0.5278653 0.5278653 0.5881993 :EIG00036: 0.7359327 0.7980727 0.8921138 0.8921138 0.9150383 :EIG00041: 1.2867954 1.3449178 1.3578340 1.3700382 1.3755310 :EIG00046: 1.3790066 1.3790066 1.4300818 1.4678357 1.4678357 :EIG00051: 1.5871494 1.5871494 1.6774295 1.7094822 1.8902794 :EIG00056: 1.9661981 ******************************************************** :KPT : NUMBER OF K-POINTS: 819 ------- FeSe.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00022: 22 0.082158 0.146902 2.00000000 :BAN00023: 23 0.100486 0.157840 2.00000000 :BAN00024: 24 0.121286 0.179354 2.00000000 :BAN00025: 25 0.156519 0.240041 2.00000000 :BAN00026: 26 0.201444 0.287678 2.00000000 :BAN00027: 27 0.222426 0.300151 2.00000000 :BAN00028: 28 0.224642 0.328549 2.00000000 :BAN00029: 29 0.268309 0.358327 1.92523455 :BAN00030: 30 0.268315 0.358327 1.86090693 :BAN00031: 31 0.305795 0.453946 0.11786305 :BAN00032: 32 0.306060 0.455180 0.09599547 :BAN00033: 33 0.392424 0.527865 0.00000000 :BAN00034: 34 0.392424 0.527865 0.00000000 :BAN00035: 35 0.588199 0.851718 0.00000000 :BAN00036: 36 0.695090 0.862332 0.00000000 :BAN00037: 37 0.771357 0.970692 0.00000000 Energy to separate low and high energystates: -0.08913 :NLDA : NUMBER OF ELECTRONS = 60.000 :FLDA : F E R M I - ENERGY = 0.82896 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 60.000 :FER : F E R M I - ENERGY = 0.42168 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.047278 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3851 6.4395 6.1784 0.0345 2.1285 4.3110 0.0000 1.3612 1.2276 1.2399 2.3498 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0624 -0.6212 6.0476 -3.5343 0.0564 -0.6157 0.0065 -0.7518 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3226 0.0522 0.3919 0.1027 6.1220 0.2524 0.0280 0.1458 :VZZ001: EFG INSIDE SPHERE 1 = 0.599843 UP TO R = 2.38000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.645920 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.4031 2.186410.0433 0.0107 0.7439 1.4424 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: 1.2991 -0.5904 0.0147 -0.6849 9.9819 -3.1210 0.0002 -2.7264 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.1041 0.0796 2.1717 0.1001 0.0615 0.2123 0.0105 0.2511 :VZZ002: EFG INSIDE SPHERE 2 = -4.123968 UP TO R = 2.11000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 60.000000 :SUM : SUM OF EIGENVALUES = -103.133802152 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 76.9831901132 = 26.1529790956 sum_i Sigma_oo(i)*n(i)/2= 81.7851081712 *n/2= 81.8111233392 :EORB -0.709693156498 ------- FeSe.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.460496730 Ry :2S 001: 2S -59.385475358 Ry :2PP001: 2P* -51.087548115 Ry :2P 001: 2P -50.170138197 Ry :3S 001: 3S -6.057419670 Ry 2.ATOM Se 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 1416.683 0.000 0.000 -1416.683 :1S 002: 1S -918.025093051 Ry :2S 002: 2S -117.290892307 Ry :2PP002: 2P* -105.138456247 Ry :2P 002: 2P -102.069079064 Ry :3S 002: 3S -14.904297581 Ry :3PP002: 3P* -10.749001952 Ry :3P 002: 3P -10.317455000 Ry ------- FeSe.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.823262 0.000000 14883.053551 14888.876813 :RTO002: 2 54.271783 0.000000 39112.288728 39166.560510 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 6.6135621 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0463444 :NTO002: TOTAL CHARGE IN SPHERE 2 = 31.6455228 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 120.00000 119.99730 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 6.6178783 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0448256 :OTO002: TOTAL CHARGE IN SPHERE 2 = 31.6462353 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 120.00000 120.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0012548 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0006606 :DIS : CHARGE DISTANCE ( 0.0012548 for atom 1 spin 1) 0.0009577 :BIG check (qbig,qrms,qtot) 0.418D-03 0.709D-03 0.958D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 8.77597 DISTAN 0.0000962 :CHARG: CLM CHARGE TOTAL 3.20593 DISTAN 0.0002667 :REDuction and DMIX in Broyd: 1.0981 0.2000 :INFO : Dynamic rescale 0.483D+01 :INFO : Number of Memory Steps 8 Skipping 386 :INFO : Reduction 0.9459 Expected 0.0844 Next 0.0879 All 0.9489 :INFO : Bounds 0.699D-01 0.200D+00 0.114D+01 0.699D-01 :DIRM : MEMORY 8/8 RESCALE 4.825 RED 0.946 PRED 0.084 NEXT 0.088 :INFO : DMIXM and Projections 0.699D-01 0.879D-01 :DIRP : |BROYD|= 0.841D-04 |PRATT|= 0.187D-03 ANGLE= 45.4 DEGREES :DIRB : |BROYD|= 0.381D-03 |PRATT|= 0.112D-02 ANGLE= 50.0 DEGREES MSEC1 MIXING SCHEME WITH 0.070 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 6.6178600 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0448386 :CTO002: TOTAL CHARGE IN SPHERE 2 = 31.6462314 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 120.00000 120.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14812.664179 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 369.528 0.000 0.000 369.528 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 369.528 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 369.528000000 partial forces ------- FeSe.scf0 -------- --------- :ITE911:911. ITERATION --------- :NATO : 2 INDEPENDEND AND 4 TOTAL ATOMS IN UNITCELL SUBSTANCE: FeSe LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.12881 7.12881 10.43450 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 530.28024 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 80 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.31323E+00 :EFG001: EFG = 0.40791 *10**21 V / m**2 V20 TOT/SRF= 0.35326 -0.05150 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.20395 0.00000 0.00000 -0.20395 0.00000 0.00000 0.00000 -0.20395 0.00000 0.00000 -0.20395 0.00000 0.00000 0.00000 0.40791 0.00000 0.00000 0.40791 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 Se VCOUL-ZERO = 0.13073E+00 :EFG002: EFG = -4.13573 *10**21 V / m**2 V20 TOT/SRF= -3.58165 0.01026 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 2.06787 0.00000 0.00000 2.06787 0.00000 0.00000 0.00000 2.06787 0.00000 0.00000 2.06787 0.00000 0.00000 0.00000 -4.13573 0.00000 0.00000 -4.13573 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 1786.129 0.000 0.000 1786.129 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.5509254E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.5509254E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4440225E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4440225E-03 :DEN : DENSITY INTEGRALS = -6223.972857 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.65967 0.65247 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.42747 -0.65967 -0.76780 v5,v5c,v5x 0.17320 0.65247 -0.47927 :VZERY:v0,v0c,v0x -0.69293 0.00000 -0.69293 v5,v5c,v5x -0.69293 0.00000 -0.69293 :VZERX:v0,v0c,v0x 0.07550 0.75345 -0.67795 v5,v5c,v5x 0.07550 0.75345 -0.67795 ------- FeSe.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5675 E(BOTTOM)= -3.605 E(TOP)= -3.530 LOCAL ORBITAL :E2_0001: E( 2)= 0.2350 E(BOTTOM)= -0.010 E(TOP)= 0.480 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Se :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= 0.3000 APW+lo :E2_0002: E( 2)= -3.1250 E(BOTTOM)= -3.160 E(TOP)= -3.090 LOCAL ORBITAL :E0_0002: E( 0)= -1.0100 E(BOTTOM)= -1.550 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 551LOs: 54 RKM= 7.99 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5712476 -3.5712476 -3.5627766 -3.5627766 -3.5590916 :EIG00006: -3.5572110 -3.1218489 -3.1217893 -3.1213349 -3.1213138 :EIG00011: -3.1209281 -3.1209281 -3.1208804 -3.1208804 -3.1202195 :EIG00016: -3.1201762 -0.6606463 -0.5692386 -0.0391338 0.0781202 :EIG00021: 0.0948652 0.0948652 0.1505367 0.1593636 0.1593636 :EIG00026: 0.2838853 0.2867583 0.3285656 0.3443983 0.3443983 :EIG00031: 0.3776453 0.4276098 0.5278676 0.5278676 0.5881995 :EIG00036: 0.7359381 0.7980734 0.8921160 0.8921160 0.9150374 :EIG00041: 1.2867947 1.3449177 1.3578327 1.3700389 1.3755313 :EIG00046: 1.3790095 1.3790095 1.4300816 1.4678348 1.4678348 :EIG00051: 1.5871488 1.5871488 1.6774294 1.7094825 1.8902791 :EIG00056: 1.9662016 ******************************************************** :KPT : NUMBER OF K-POINTS: 819 ------- FeSe.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00022: 22 0.082161 0.146905 2.00000000 :BAN00023: 23 0.100492 0.157853 2.00000000 :BAN00024: 24 0.121291 0.179356 2.00000000 :BAN00025: 25 0.156532 0.240053 2.00000000 :BAN00026: 26 0.201452 0.287682 2.00000000 :BAN00027: 27 0.222435 0.300154 2.00000000 :BAN00028: 28 0.224648 0.328566 2.00000000 :BAN00029: 29 0.268319 0.358333 1.92524503 :BAN00030: 30 0.268322 0.358333 1.86089731 :BAN00031: 31 0.305803 0.453950 0.11786399 :BAN00032: 32 0.306068 0.455184 0.09599367 :BAN00033: 33 0.392433 0.527868 0.00000000 :BAN00034: 34 0.392433 0.527868 0.00000000 :BAN00035: 35 0.588200 0.851719 0.00000000 :BAN00036: 36 0.695092 0.862333 0.00000000 :BAN00037: 37 0.771359 0.970695 0.00000000 Energy to separate low and high energystates: -0.08913 :NLDA : NUMBER OF ELECTRONS = 60.000 :FLDA : F E R M I - ENERGY = 0.82896 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 60.000 :FER : F E R M I - ENERGY = 0.42169 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.047219 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3851 6.4395 6.1784 0.0345 2.1285 4.3110 0.0000 1.3612 1.2275 1.2399 2.3498 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0624 -0.6212 6.0476 -3.5343 0.0564 -0.6157 0.0065 -0.7518 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3226 0.0522 0.3919 0.1027 6.1219 0.2524 0.0280 0.1458 :VZZ001: EFG INSIDE SPHERE 1 = 0.596363 UP TO R = 2.38000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.645952 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.4031 2.186410.0433 0.0107 0.7440 1.4424 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: 1.2991 -0.5904 0.0147 -0.6849 9.9819 -3.1210 0.0002 -2.7264 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.1041 0.0796 2.1717 0.1001 0.0615 0.2123 0.0105 0.2511 :VZZ002: EFG INSIDE SPHERE 2 = -4.124526 UP TO R = 2.11000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 60.000000 :SUM : SUM OF EIGENVALUES = -103.133586123 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 76.9831901132 = 26.1529790956 sum_i Sigma_oo(i)*n(i)/2= 81.7851081712 *n/2= 81.8111233392 :EORB -0.709693156498 ------- FeSe.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.460496291 Ry :2S 001: 2S -59.385467853 Ry :2PP001: 2P* -51.087541516 Ry :2P 001: 2P -50.170131517 Ry :3S 001: 3S -6.057407842 Ry 2.ATOM Se 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 1416.623 0.000 0.000 -1416.623 :1S 002: 1S -918.025095537 Ry :2S 002: 2S -117.290894407 Ry :2PP002: 2P* -105.138458381 Ry :2P 002: 2P -102.069081193 Ry :3S 002: 3S -14.904300256 Ry :3PP002: 3P* -10.749004634 Ry :3P 002: 3P -10.317457696 Ry ------- FeSe.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.823218 0.000000 14883.053840 14888.877059 :RTO002: 2 54.271808 0.000000 39112.288756 39166.560565 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 6.6136160 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0462856 :NTO002: TOTAL CHARGE IN SPHERE 2 = 31.6455547 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 120.00000 119.99730 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 6.6178600 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0448386 :OTO002: TOTAL CHARGE IN SPHERE 2 = 31.6462314 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 120.00000 120.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0011941 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0006277 :DIS : CHARGE DISTANCE ( 0.0011941 for atom 1 spin 1) 0.0009109 :BIG check (qbig,qrms,qtot) 0.398D-03 0.675D-03 0.911D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 8.77598 DISTAN 0.0000912 :CHARG: CLM CHARGE TOTAL 3.20593 DISTAN 0.0002535 :REDuction and DMIX in Broyd: 1.0982 0.2000 :INFO : Dynamic rescale 0.531D+01 :INFO : Number of Memory Steps 8 Skipping 387 :INFO : Reduction 0.9492 Expected 0.0879 Next 0.1021 All 0.9503 :INFO : Bounds 0.736D-01 0.200D+00 0.979D+00 0.736D-01 :DIRM : MEMORY 8/8 RESCALE 5.308 RED 0.949 PRED 0.088 NEXT 0.102 :INFO : DMIXM and Projections 0.736D-01 0.102D+00 :DIRP : |BROYD|= 0.164D-02 |PRATT|= 0.205D-03 ANGLE= 43.3 DEGREES :DIRB : |BROYD|= 0.679D-02 |PRATT|= 0.112D-02 ANGLE= 49.3 DEGREES MSEC1 MIXING SCHEME WITH 0.074 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 6.6174530 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0451078 :CTO002: TOTAL CHARGE IN SPHERE 2 = 31.6461657 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 120.00000 120.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14812.664166 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 369.506 0.000 0.000 369.506 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 369.506 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 369.506000000 partial forces ------- FeSe.scf0 -------- --------- :ITE912:912. ITERATION --------- :NATO : 2 INDEPENDEND AND 4 TOTAL ATOMS IN UNITCELL SUBSTANCE: FeSe LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.12881 7.12881 10.43450 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 530.28024 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 80 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.31329E+00 :EFG001: EFG = 0.46100 *10**21 V / m**2 V20 TOT/SRF= 0.39924 -0.05121 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.23050 0.00000 0.00000 -0.23050 0.00000 0.00000 0.00000 -0.23050 0.00000 0.00000 -0.23050 0.00000 0.00000 0.00000 0.46100 0.00000 0.00000 0.46100 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 Se VCOUL-ZERO = 0.13068E+00 :EFG002: EFG = -4.11959 *10**21 V / m**2 V20 TOT/SRF= -3.56767 0.01030 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 2.05979 0.00000 0.00000 2.05979 0.00000 0.00000 0.00000 2.05979 0.00000 0.00000 2.05979 0.00000 0.00000 0.00000 -4.11959 0.00000 0.00000 -4.11959 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 1784.136 0.000 0.000 1784.136 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.5510251E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.5510251E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4446505E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4446505E-03 :DEN : DENSITY INTEGRALS = -6223.978738 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.65939 0.65237 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.42720 -0.65939 -0.76781 v5,v5c,v5x 0.17311 0.65237 -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 0.07550 0.75346 -0.67796 v5,v5c,v5x 0.07550 0.75346 -0.67796 ------- FeSe.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5675 E(BOTTOM)= -3.605 E(TOP)= -3.530 LOCAL ORBITAL :E2_0001: E( 2)= 0.2400 E(BOTTOM)= -0.010 E(TOP)= 0.490 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Se :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= 0.3000 APW+lo :E2_0002: E( 2)= -3.1250 E(BOTTOM)= -3.160 E(TOP)= -3.090 LOCAL ORBITAL :E0_0002: E( 0)= -1.0100 E(BOTTOM)= -1.550 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 551LOs: 54 RKM= 7.99 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5709515 -3.5709515 -3.5624791 -3.5624791 -3.5590229 :EIG00006: -3.5571422 -3.1218921 -3.1218324 -3.1213781 -3.1213572 :EIG00011: -3.1209780 -3.1209780 -3.1209300 -3.1209300 -3.1202726 :EIG00016: -3.1202293 -0.6606625 -0.5692483 -0.0391076 0.0782795 :EIG00021: 0.0949402 0.0949402 0.1507996 0.1593901 0.1593901 :EIG00026: 0.2839688 0.2868213 0.3288729 0.3445137 0.3445137 :EIG00031: 0.3779453 0.4276080 0.5278905 0.5278905 0.5881997 :EIG00036: 0.7359756 0.7980474 0.8921562 0.8921562 0.9150086 :EIG00041: 1.2866330 1.3449133 1.3577417 1.3698705 1.3754727 :EIG00046: 1.3790460 1.3790460 1.4300720 1.4677157 1.4677157 :EIG00051: 1.5869514 1.5869514 1.6774160 1.7093737 1.8902083 :EIG00056: 1.9655631 ******************************************************** :KPT : NUMBER OF K-POINTS: 819 ------- FeSe.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00022: 22 0.082225 0.146957 2.00000000 :BAN00023: 23 0.100615 0.158110 2.00000000 :BAN00024: 24 0.121384 0.179400 2.00000000 :BAN00025: 25 0.156789 0.240278 2.00000000 :BAN00026: 26 0.201596 0.287768 2.00000000 :BAN00027: 27 0.222614 0.300199 2.00000000 :BAN00028: 28 0.224772 0.328873 2.00000000 :BAN00029: 29 0.268469 0.358441 1.92544103 :BAN00030: 30 0.268469 0.358441 1.86070982 :BAN00031: 31 0.305955 0.454023 0.11788521 :BAN00032: 32 0.306220 0.455254 0.09596394 :BAN00033: 33 0.392602 0.527891 0.00000000 :BAN00034: 34 0.392602 0.527891 0.00000000 :BAN00035: 35 0.588200 0.851723 0.00000000 :BAN00036: 36 0.695083 0.862321 0.00000000 :BAN00037: 37 0.771369 0.970693 0.00000000 Energy to separate low and high energystates: -0.08911 :NLDA : NUMBER OF ELECTRONS = 60.000 :FLDA : F E R M I - ENERGY = 0.82912 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 60.000 :FER : F E R M I - ENERGY = 0.42186 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.046177 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3850 6.4395 6.1774 0.0345 2.1286 4.3110 0.0000 1.3615 1.2266 1.2394 2.3499 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0624 -0.6213 6.0476 -3.5341 0.0564 -0.6157 0.0065 -0.7518 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3226 0.0522 0.3920 0.1028 6.1209 0.2526 0.0281 0.1458 :VZZ001: EFG INSIDE SPHERE 1 = 0.532913 UP TO R = 2.38000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.646507 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.4031 2.186910.0434 0.0107 0.7442 1.4428 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: 1.2991 -0.5904 0.0147 -0.6850 9.9819 -3.1211 0.0002 -2.7266 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.1040 0.0796 2.1722 0.1001 0.0615 0.2125 0.0105 0.2512 :VZZ002: EFG INSIDE SPHERE 2 = -4.134608 UP TO R = 2.11000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 60.000000 :SUM : SUM OF EIGENVALUES = -103.129358325 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 76.9831901132 = 26.1529790956 sum_i Sigma_oo(i)*n(i)/2= 81.7851081712 *n/2= 81.8111233392 :EORB -0.709693156498 ------- FeSe.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.460446384 Ry :2S 001: 2S -59.385304334 Ry :2PP001: 2P* -51.087392395 Ry :2P 001: 2P -50.169981113 Ry :3S 001: 3S -6.057182115 Ry 2.ATOM Se 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 1415.177 0.000 0.000 -1415.177 :1S 002: 1S -918.025142054 Ry :2S 002: 2S -117.290933141 Ry :2PP002: 2P* -105.138497871 Ry :2P 002: 2P -102.069120587 Ry :3S 002: 3S -14.904348249 Ry :3PP002: 3P* -10.749052803 Ry :3P 002: 3P -10.317506134 Ry ------- FeSe.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.822357 0.000000 14883.058823 14888.881179 :RTO002: 2 54.271706 0.000000 39112.289511 39166.561217 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 6.6145886 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0452442 :NTO002: TOTAL CHARGE IN SPHERE 2 = 31.6461097 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 120.00000 119.99730 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 6.6174530 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0451078 :OTO002: TOTAL CHARGE IN SPHERE 2 = 31.6461657 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 120.00000 120.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0002001 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000568 :DIS : CHARGE DISTANCE ( 0.0002001 for atom 1 spin 1) 0.0001284 :BIG check (qbig,qrms,qtot) 0.667D-04 0.104D-03 0.128D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 8.77599 DISTAN 0.0000286 :CHARG: CLM CHARGE TOTAL 3.20593 DISTAN 0.0000296 :REDuction and DMIX in Broyd: 1.0997 0.2000 :INFO : Dynamic rescale 0.488D+01 :INFO : Number of Memory Steps 8 Skipping 388 :INFO : Reduction 0.2370 Expected 0.1021 Next 0.9469 All 0.1266 :INFO : Bounds 0.147D+00 0.200D+00 0.106D+00 0.106D+00 :DIRM : MEMORY 8/8 RESCALE 4.884 RED 0.237 PRED 0.102 NEXT 0.947 :INFO : DMIXM and Projections 0.106D+00 0.947D+00 :DIRP : |BROYD|= 0.119D-03 |PRATT|= 0.851D-04 ANGLE= 41.8 DEGREES :DIRB : |BROYD|= 0.329D-03 |PRATT|= 0.204D-03 ANGLE= 48.3 DEGREES MSEC1 MIXING SCHEME WITH 0.106 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 6.6174504 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0451213 :CTO002: TOTAL CHARGE IN SPHERE 2 = 31.6461535 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 120.00000 120.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14812.663850 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 368.959 0.000 0.000 368.959 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 0.000 368.959 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 368.959000000 partial forces ------- FeSe.scf0 -------- --------- :ITE913:913. ITERATION --------- :NATO : 2 INDEPENDEND AND 4 TOTAL ATOMS IN UNITCELL SUBSTANCE: FeSe LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.12881 7.12881 10.43450 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 530.28024 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 80 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.31329E+00 :EFG001: EFG = 0.45797 *10**21 V / m**2 V20 TOT/SRF= 0.39661 -0.05122 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.22898 0.00000 0.00000 -0.22898 0.00000 0.00000 0.00000 -0.22898 0.00000 0.00000 -0.22898 0.00000 0.00000 0.00000 0.45797 0.00000 0.00000 0.45797 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 Se VCOUL-ZERO = 0.13068E+00 :EFG002: EFG = -4.11914 *10**21 V / m**2 V20 TOT/SRF= -3.56728 0.01028 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 2.05957 0.00000 0.00000 2.05957 0.00000 0.00000 0.00000 2.05957 0.00000 0.00000 2.05957 0.00000 0.00000 0.00000 -4.11914 0.00000 0.00000 -4.11914 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 1784.580 0.000 0.000 1784.580 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.5509713E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.5509713E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4446264E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4446264E-03 :DEN : DENSITY INTEGRALS = -6223.978559 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.65938 0.65238 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.42720 -0.65938 -0.76781 v5,v5c,v5x 0.17311 0.65238 -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 0.07550 0.75346 -0.67796 v5,v5c,v5x 0.07550 0.75346 -0.67796 ------- FeSe.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5675 E(BOTTOM)= -3.605 E(TOP)= -3.530 LOCAL ORBITAL :E2_0001: E( 2)= 0.2400 E(BOTTOM)= -0.010 E(TOP)= 0.490 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Se :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= 0.3000 APW+lo :E2_0002: E( 2)= -3.1250 E(BOTTOM)= -3.160 E(TOP)= -3.090 LOCAL ORBITAL :E0_0002: E( 0)= -1.0100 E(BOTTOM)= -1.550 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 551LOs: 54 RKM= 7.99 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5709593 -3.5709593 -3.5624869 -3.5624869 -3.5590209 :EIG00006: -3.5571402 -3.1218969 -3.1218372 -3.1213829 -3.1213620 :EIG00011: -3.1209822 -3.1209822 -3.1209341 -3.1209341 -3.1202765 :EIG00016: -3.1202332 -0.6606667 -0.5692528 -0.0391092 0.0782739 :EIG00021: 0.0949363 0.0949363 0.1507916 0.1593860 0.1593860 :EIG00026: 0.2839679 0.2868209 0.3288642 0.3445109 0.3445109 :EIG00031: 0.3779365 0.4276071 0.5278876 0.5278876 0.5881968 :EIG00036: 0.7359712 0.7980452 0.8921535 0.8921535 0.9150060 :EIG00041: 1.2866323 1.3449116 1.3577399 1.3698673 1.3754717 :EIG00046: 1.3790422 1.3790422 1.4300681 1.4677139 1.4677139 :EIG00051: 1.5869505 1.5869505 1.6774172 1.7093712 1.8902083 :EIG00056: 1.9655601 ******************************************************** :KPT : NUMBER OF K-POINTS: 819 ------- FeSe.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00022: 22 0.082222 0.146952 2.00000000 :BAN00023: 23 0.100610 0.158102 2.00000000 :BAN00024: 24 0.121379 0.179396 2.00000000 :BAN00025: 25 0.156781 0.240272 2.00000000 :BAN00026: 26 0.201593 0.287768 2.00000000 :BAN00027: 27 0.222609 0.300199 2.00000000 :BAN00028: 28 0.224769 0.328864 2.00000000 :BAN00029: 29 0.268466 0.358438 1.92543474 :BAN00030: 30 0.268466 0.358438 1.86071231 :BAN00031: 31 0.305952 0.454020 0.11788589 :BAN00032: 32 0.306217 0.455251 0.09596707 :BAN00033: 33 0.392598 0.527888 0.00000000 :BAN00034: 34 0.392598 0.527888 0.00000000 :BAN00035: 35 0.588197 0.851719 0.00000000 :BAN00036: 36 0.695082 0.862319 0.00000000 :BAN00037: 37 0.771366 0.970690 0.00000000 Energy to separate low and high energystates: -0.08911 :NLDA : NUMBER OF ELECTRONS = 60.000 :FLDA : F E R M I - ENERGY = 0.82912 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 60.000 :FER : F E R M I - ENERGY = 0.42222 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.045551 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3850 6.4396 6.1766 0.0345 2.1286 4.3111 0.0000 1.3627 1.2265 1.2395 2.3479 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0624 -0.6213 6.0476 -3.5341 0.0564 -0.6157 0.0065 -0.7518 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3226 0.0523 0.3920 0.1028 6.1202 0.2526 0.0281 0.1457 :VZZ001: EFG INSIDE SPHERE 1 = 0.544731 UP TO R = 2.38000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.646732 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.4031 2.187210.0434 0.0107 0.7444 1.4428 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: 1.2991 -0.5904 0.0147 -0.6850 9.9819 -3.1211 0.0002 -2.7266 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.1040 0.0793 2.1725 0.1000 0.0615 0.2126 0.0105 0.2513 :VZZ002: EFG INSIDE SPHERE 2 = -4.181406 UP TO R = 2.11000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 60.000000 :SUM : SUM OF EIGENVALUES = -103.129506196 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 76.9581824403 = 26.1492356746 sum_i Sigma_oo(i)*n(i)/2= 81.7614720533 *n/2= 81.7892299223 :EORB -0.710150943718 ------- FeSe.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.460430703 Ry :2S 001: 2S -59.385300733 Ry :2PP001: 2P* -51.087387205 Ry :2P 001: 2P -50.169976064 Ry :3S 001: 3S -6.057186727 Ry 2.ATOM Se 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 1415.465 0.000 0.000 -1415.465 :1S 002: 1S -918.025139240 Ry :2S 002: 2S -117.290932656 Ry :2PP002: 2P* -105.138496936 Ry :2P 002: 2P -102.069119713 Ry :3S 002: 3S -14.904352679 Ry :3PP002: 3P* -10.749057205 Ry :3P 002: 3P -10.317510608 Ry ------- FeSe.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.822570 0.000000 14883.058312 14888.880882 :RTO002: 2 54.269920 0.000000 39112.289238 39166.559158 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 6.6153916 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0446183 :NTO002: TOTAL CHARGE IN SPHERE 2 = 31.6463342 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 120.00000 119.99730 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 6.6174504 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0451213 :OTO002: TOTAL CHARGE IN SPHERE 2 = 31.6461535 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 120.00000 120.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0006015 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0001732 :DIS : CHARGE DISTANCE ( 0.0006015 for atom 1 spin 1) 0.0003873 :BIG check (qbig,qrms,qtot) 0.200D-03 0.313D-03 0.387D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 8.77599 DISTAN 0.0000708 :CHARG: CLM CHARGE TOTAL 3.20593 DISTAN 0.0001485 :REDuction and DMIX in Broyd: 1.0992 0.2000 :INFO : Dynamic rescale 0.482D+01 :INFO : Number of Memory Steps 8 Skipping 389 :INFO : Reduction 3.9575 Expected 0.9469 Next 0.1914 All 4.6861 :INFO : Bounds 0.528D-01 0.200D+00 0.523D+00 0.528D-01 :DIRM : MEMORY 8/8 RESCALE 4.820 RED 3.958 PRED 0.947 NEXT 0.191 :INFO : DMIXM and Projections 0.528D-01 0.191D+00 :DIRP : |BROYD|= 0.158D-03 |PRATT|= 0.104D-03 ANGLE= 123.9 DEGREES :DIRB : |BROYD|= 0.445D-03 |PRATT|= 0.476D-03 ANGLE= 114.6 DEGREES MSEC1 MIXING SCHEME WITH 0.053 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 6.6174270 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0451268 :CTO002: TOTAL CHARGE IN SPHERE 2 = 31.6461597 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 120.00000 120.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14812.664204 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 369.115 0.000 0.000 369.115 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 0.000 369.115 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 369.115000000 partial forces ------- FeSe.scf0 -------- --------- :ITE914:914. ITERATION --------- :NATO : 2 INDEPENDEND AND 4 TOTAL ATOMS IN UNITCELL SUBSTANCE: FeSe LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.12881 7.12881 10.43450 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 530.28024 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 80 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.31329E+00 :EFG001: EFG = 0.46055 *10**21 V / m**2 V20 TOT/SRF= 0.39885 -0.05122 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.23027 0.00000 0.00000 -0.23027 0.00000 0.00000 0.00000 -0.23027 0.00000 0.00000 -0.23027 0.00000 0.00000 0.00000 0.46055 0.00000 0.00000 0.46055 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 Se VCOUL-ZERO = 0.13068E+00 :EFG002: EFG = -4.11648 *10**21 V / m**2 V20 TOT/SRF= -3.56497 0.01030 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 2.05824 0.00000 0.00000 2.05824 0.00000 0.00000 0.00000 2.05824 0.00000 0.00000 2.05824 0.00000 0.00000 0.00000 -4.11648 0.00000 0.00000 -4.11648 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 1784.063 0.000 0.000 1784.063 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.5510021E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.5510021E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4446638E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4446638E-03 :DEN : DENSITY INTEGRALS = -6223.978658 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.65938 0.65237 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.42719 -0.65938 -0.76781 v5,v5c,v5x 0.17310 0.65237 -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 0.07550 0.75346 -0.67796 v5,v5c,v5x 0.07550 0.75346 -0.67796 ------- FeSe.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5675 E(BOTTOM)= -3.605 E(TOP)= -3.530 LOCAL ORBITAL :E2_0001: E( 2)= 0.2400 E(BOTTOM)= -0.010 E(TOP)= 0.490 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Se :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= 0.3000 APW+lo :E2_0002: E( 2)= -3.1250 E(BOTTOM)= -3.160 E(TOP)= -3.090 LOCAL ORBITAL :E0_0002: E( 0)= -1.0100 E(BOTTOM)= -1.550 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 551LOs: 54 RKM= 7.99 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5709434 -3.5709434 -3.5624709 -3.5624709 -3.5590134 :EIG00006: -3.5571327 -3.1218972 -3.1218375 -3.1213833 -3.1213623 :EIG00011: -3.1209839 -3.1209839 -3.1209359 -3.1209359 -3.1202788 :EIG00016: -3.1202355 -0.6606642 -0.5692503 -0.0391083 0.0782821 :EIG00021: 0.0949441 0.0949441 0.1508058 0.1593913 0.1593913 :EIG00026: 0.2839765 0.2868273 0.3288804 0.3445198 0.3445198 :EIG00031: 0.3779527 0.4276068 0.5278930 0.5278930 0.5881995 :EIG00036: 0.7359784 0.7980485 0.8921560 0.8921560 0.9150092 :EIG00041: 1.2866311 1.3449119 1.3577397 1.3698703 1.3754718 :EIG00046: 1.3790472 1.3790472 1.4300718 1.4677147 1.4677147 :EIG00051: 1.5869504 1.5869504 1.6774192 1.7093740 1.8902099 :EIG00056: 1.9655640 ******************************************************** :KPT : NUMBER OF K-POINTS: 819 ------- FeSe.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00022: 22 0.082229 0.146958 2.00000000 :BAN00023: 23 0.100617 0.158116 2.00000000 :BAN00024: 24 0.121387 0.179402 2.00000000 :BAN00025: 25 0.156795 0.240285 2.00000000 :BAN00026: 26 0.201603 0.287776 2.00000000 :BAN00027: 27 0.222619 0.300204 2.00000000 :BAN00028: 28 0.224778 0.328880 2.00000000 :BAN00029: 29 0.268476 0.358447 1.92544677 :BAN00030: 30 0.268476 0.358447 1.86070843 :BAN00031: 31 0.305963 0.454026 0.11789276 :BAN00032: 32 0.306228 0.455257 0.09597122 :BAN00033: 33 0.392609 0.527893 0.00000000 :BAN00034: 34 0.392609 0.527893 0.00000000 :BAN00035: 35 0.588199 0.851723 0.00000000 :BAN00036: 36 0.695086 0.862321 0.00000000 :BAN00037: 37 0.771369 0.970694 0.00000000 Energy to separate low and high energystates: -0.08911 :NLDA : NUMBER OF ELECTRONS = 60.000 :FLDA : F E R M I - ENERGY = 0.82913 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 60.000 :FER : F E R M I - ENERGY = 0.42223 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.045491 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3850 6.4396 6.1766 0.0345 2.1286 4.3111 0.0000 1.3627 1.2265 1.2395 2.3479 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0624 -0.6213 6.0476 -3.5341 0.0564 -0.6157 0.0065 -0.7518 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3226 0.0523 0.3920 0.1028 6.1202 0.2526 0.0281 0.1457 :VZZ001: EFG INSIDE SPHERE 1 = 0.542422 UP TO R = 2.38000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.646761 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.4031 2.187210.0434 0.0107 0.7444 1.4428 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: 1.2991 -0.5904 0.0147 -0.6850 9.9819 -3.1211 0.0002 -2.7266 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.1040 0.0793 2.1725 0.1000 0.0615 0.2126 0.0105 0.2514 :VZZ002: EFG INSIDE SPHERE 2 = -4.182513 UP TO R = 2.11000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 60.000000 :SUM : SUM OF EIGENVALUES = -103.129177781 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 76.9581824403 = 26.1492356746 sum_i Sigma_oo(i)*n(i)/2= 81.7614720533 *n/2= 81.7892299223 :EORB -0.710150943718 ------- FeSe.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.460449533 Ry :2S 001: 2S -59.385301304 Ry :2PP001: 2P* -51.087390184 Ry :2P 001: 2P -50.169978827 Ry :3S 001: 3S -6.057173329 Ry 2.ATOM Se 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 1415.135 0.000 0.000 -1415.135 :1S 002: 1S -918.025147266 Ry :2S 002: 2S -117.290939031 Ry :2PP002: 2P* -105.138503670 Ry :2P 002: 2P -102.069126398 Ry :3S 002: 3S -14.904354021 Ry :3PP002: 3P* -10.749058547 Ry :3P 002: 3P -10.317511857 Ry ------- FeSe.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.822523 0.000000 14883.059018 14888.881541 :RTO002: 2 54.269870 0.000000 39112.289453 39166.559323 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 6.6154539 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0445581 :NTO002: TOTAL CHARGE IN SPHERE 2 = 31.6463632 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 120.00000 119.99730 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 6.6174270 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0451268 :OTO002: TOTAL CHARGE IN SPHERE 2 = 31.6461597 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 120.00000 120.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0006678 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0001936 :DIS : CHARGE DISTANCE ( 0.0006678 for atom 1 spin 1) 0.0004307 :BIG check (qbig,qrms,qtot) 0.223D-03 0.348D-03 0.431D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 8.77604 DISTAN 0.0000763 :CHARG: CLM CHARGE TOTAL 3.20593 DISTAN 0.0001581 :REDuction and DMIX in Broyd: 1.0991 0.2000 :INFO : Dynamic rescale 0.475D+01 :INFO : Number of Memory Steps 8 Skipping 390 :INFO : Reduction 1.0713 Expected 0.1914 Next 0.1605 All 1.0653 :INFO : Bounds 0.496D-01 0.200D+00 0.623D+00 0.496D-01 :DIRM : MEMORY 8/8 RESCALE 4.751 RED 1.071 PRED 0.191 NEXT 0.161 :INFO : DMIXM and Projections 0.496D-01 0.161D+00 :DIRP : |BROYD|= 0.228D-03 |PRATT|= 0.103D-03 ANGLE= 56.0 DEGREES :DIRB : |BROYD|= 0.598D-03 |PRATT|= 0.476D-03 ANGLE= 71.9 DEGREES MSEC1 MIXING SCHEME WITH 0.050 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 6.6174428 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0451406 :CTO002: TOTAL CHARGE IN SPHERE 2 = 31.6461380 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 120.00000 120.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14812.664191 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 368.928 0.000 0.000 368.928 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 368.928 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 368.928000000 partial forces ------- FeSe.scf0 -------- --------- :ITE915:915. ITERATION --------- :NATO : 2 INDEPENDEND AND 4 TOTAL ATOMS IN UNITCELL SUBSTANCE: FeSe LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.12881 7.12881 10.43450 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 530.28024 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 80 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.31329E+00 :EFG001: EFG = 0.45949 *10**21 V / m**2 V20 TOT/SRF= 0.39793 -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 -0.22974 0.00000 0.00000 -0.22974 0.00000 0.00000 0.00000 -0.22974 0.00000 0.00000 -0.22974 0.00000 0.00000 0.00000 0.45949 0.00000 0.00000 0.45949 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 Se VCOUL-ZERO = 0.13068E+00 :EFG002: EFG = -4.11969 *10**21 V / m**2 V20 TOT/SRF= -3.56775 0.01027 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 2.05984 0.00000 0.00000 2.05984 0.00000 0.00000 0.00000 2.05984 0.00000 0.00000 2.05984 0.00000 0.00000 0.00000 -4.11969 0.00000 0.00000 -4.11969 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 1784.974 0.000 0.000 1784.974 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.5509574E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.5509574E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4446399E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4446399E-03 :DEN : DENSITY INTEGRALS = -6223.978815 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.65937 0.65238 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.42718 -0.65937 -0.76782 v5,v5c,v5x 0.17311 0.65238 -0.47927 :VZERY:v0,v0c,v0x -0.69293 0.00000 -0.69293 v5,v5c,v5x -0.69293 0.00000 -0.69293 :VZERX:v0,v0c,v0x 0.07550 0.75346 -0.67796 v5,v5c,v5x 0.07550 0.75346 -0.67796 ------- FeSe.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5675 E(BOTTOM)= -3.605 E(TOP)= -3.530 LOCAL ORBITAL :E2_0001: E( 2)= 0.2400 E(BOTTOM)= -0.010 E(TOP)= 0.490 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Se :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= 0.3000 APW+lo :E2_0002: E( 2)= -3.1250 E(BOTTOM)= -3.160 E(TOP)= -3.090 LOCAL ORBITAL :E0_0002: E( 0)= -1.0100 E(BOTTOM)= -1.550 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 551LOs: 54 RKM= 7.99 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5709507 -3.5709507 -3.5624783 -3.5624783 -3.5590202 :EIG00006: -3.5571394 -3.1219026 -3.1218429 -3.1213886 -3.1213677 :EIG00011: -3.1209871 -3.1209871 -3.1209390 -3.1209390 -3.1202812 :EIG00016: -3.1202379 -0.6606713 -0.5692582 -0.0391090 0.0782780 :EIG00021: 0.0949353 0.0949353 0.1507986 0.1593830 0.1593830 :EIG00026: 0.2839684 0.2868214 0.3288731 0.3445129 0.3445129 :EIG00031: 0.3779451 0.4276070 0.5278860 0.5278860 0.5881942 :EIG00036: 0.7359723 0.7980432 0.8921539 0.8921539 0.9150014 :EIG00041: 1.2866318 1.3449104 1.3577376 1.3698649 1.3754718 :EIG00046: 1.3790417 1.3790417 1.4300640 1.4677112 1.4677112 :EIG00051: 1.5869491 1.5869491 1.6774164 1.7093690 1.8902070 :EIG00056: 1.9655613 ******************************************************** :KPT : NUMBER OF K-POINTS: 819 ------- FeSe.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00022: 22 0.082220 0.146949 2.00000000 :BAN00023: 23 0.100613 0.158109 2.00000000 :BAN00024: 24 0.121379 0.179393 2.00000000 :BAN00025: 25 0.156788 0.240277 2.00000000 :BAN00026: 26 0.201596 0.287768 2.00000000 :BAN00027: 27 0.222613 0.300199 2.00000000 :BAN00028: 28 0.224771 0.328873 2.00000000 :BAN00029: 29 0.268469 0.358440 1.92544132 :BAN00030: 30 0.268469 0.358440 1.86070636 :BAN00031: 31 0.305955 0.454021 0.11788660 :BAN00032: 32 0.306220 0.455252 0.09596571 :BAN00033: 33 0.392602 0.527886 0.00000000 :BAN00034: 34 0.392602 0.527886 0.00000000 :BAN00035: 35 0.588194 0.851717 0.00000000 :BAN00036: 36 0.695082 0.862318 0.00000000 :BAN00037: 37 0.771367 0.970689 0.00000000 Energy to separate low and high energystates: -0.08911 :NLDA : NUMBER OF ELECTRONS = 60.000 :FLDA : F E R M I - ENERGY = 0.82912 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 60.000 :FER : F E R M I - ENERGY = 0.42223 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.045511 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3850 6.4396 6.1766 0.0345 2.1286 4.3111 0.0000 1.3627 1.2265 1.2395 2.3479 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0624 -0.6213 6.0476 -3.5341 0.0564 -0.6158 0.0065 -0.7518 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3226 0.0523 0.3920 0.1028 6.1202 0.2526 0.0281 0.1457 :VZZ001: EFG INSIDE SPHERE 1 = 0.542543 UP TO R = 2.38000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.646759 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.4031 2.187210.0434 0.0107 0.7444 1.4428 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: 1.2991 -0.5904 0.0147 -0.6850 9.9819 -3.1211 0.0002 -2.7266 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.1040 0.0793 2.1725 0.1000 0.0615 0.2126 0.0105 0.2514 :VZZ002: EFG INSIDE SPHERE 2 = -4.181157 UP TO R = 2.11000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 60.000000 :SUM : SUM OF EIGENVALUES = -103.129527649 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 76.9581824403 = 26.1492356746 sum_i Sigma_oo(i)*n(i)/2= 81.7614720533 *n/2= 81.7892299223 :EORB -0.710150943718 ------- FeSe.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.460409597 Ry :2S 001: 2S -59.385287180 Ry :2PP001: 2P* -51.087372608 Ry :2P 001: 2P -50.169961560 Ry :3S 001: 3S -6.057180642 Ry 2.ATOM Se 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 1415.714 0.000 0.000 -1415.714 :1S 002: 1S -918.025136683 Ry :2S 002: 2S -117.290931520 Ry :2PP002: 2P* -105.138495430 Ry :2P 002: 2P -102.069118258 Ry :3S 002: 3S -14.904357879 Ry :3PP002: 3P* -10.749062404 Ry :3P 002: 3P -10.317515921 Ry ------- FeSe.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.822541 0.000000 14883.058066 14888.880607 :RTO002: 2 54.270042 0.000000 39112.289021 39166.559063 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 6.6154187 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0445776 :NTO002: TOTAL CHARGE IN SPHERE 2 = 31.6463613 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 120.00000 119.99730 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 6.6174428 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0451406 :OTO002: TOTAL CHARGE IN SPHERE 2 = 31.6461380 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 120.00000 120.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0006285 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0002126 :DIS : CHARGE DISTANCE ( 0.0006285 for atom 1 spin 1) 0.0004206 :BIG check (qbig,qrms,qtot) 0.210D-03 0.332D-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 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 8.77598 DISTAN 0.0000699 :CHARG: CLM CHARGE TOTAL 3.20593 DISTAN 0.0001538 :REDuction and DMIX in Broyd: 1.0992 0.2000 :INFO : Dynamic rescale 0.470D+01 :INFO : Number of Memory Steps 8 Skipping 391 :INFO : Reduction 0.9449 Expected 0.1605 Next 0.1435 All 0.9701 :INFO : Bounds 0.511D-01 0.200D+00 0.697D+00 0.511D-01 :DIRM : MEMORY 8/8 RESCALE 4.701 RED 0.945 PRED 0.161 NEXT 0.144 :INFO : DMIXM and Projections 0.511D-01 0.144D+00 :DIRP : |BROYD|= 0.221D-03 |PRATT|= 0.966D-04 ANGLE= 78.5 DEGREES :DIRB : |BROYD|= 0.309D-03 |PRATT|= 0.476D-03 ANGLE= 107.1 DEGREES MSEC1 MIXING SCHEME WITH 0.051 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 6.6174548 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0451442 :CTO002: TOTAL CHARGE IN SPHERE 2 = 31.6461283 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 120.00000 120.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14812.664195 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 369.260 0.000 0.000 369.260 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 369.260 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 369.260000000 partial forces ------- FeSe.scf0 -------- --------- :ITE916:916. ITERATION --------- :NATO : 2 INDEPENDEND AND 4 TOTAL ATOMS IN UNITCELL SUBSTANCE: FeSe LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.12881 7.12881 10.43450 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 530.28024 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 80 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.31329E+00 :EFG001: EFG = 0.46005 *10**21 V / m**2 V20 TOT/SRF= 0.39842 -0.05123 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.23003 0.00000 0.00000 -0.23003 0.00000 0.00000 0.00000 -0.23003 0.00000 0.00000 -0.23003 0.00000 0.00000 0.00000 0.46005 0.00000 0.00000 0.46005 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 Se VCOUL-ZERO = 0.13067E+00 :EFG002: EFG = -4.11779 *10**21 V / m**2 V20 TOT/SRF= -3.56611 0.01028 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 2.05890 0.00000 0.00000 2.05890 0.00000 0.00000 0.00000 2.05890 0.00000 0.00000 2.05890 0.00000 0.00000 0.00000 -4.11779 0.00000 0.00000 -4.11779 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 1785.101 0.000 0.000 1785.101 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.5509976E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.5509976E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4446472E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4446472E-03 :DEN : DENSITY INTEGRALS = -6223.978623 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.65938 0.65238 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.42719 -0.65938 -0.76781 v5,v5c,v5x 0.17311 0.65238 -0.47927 :VZERY:v0,v0c,v0x -0.69293 0.00000 -0.69293 v5,v5c,v5x -0.69293 0.00000 -0.69293 :VZERX:v0,v0c,v0x 0.07550 0.75345 -0.67796 v5,v5c,v5x 0.07550 0.75345 -0.67796 ------- FeSe.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5675 E(BOTTOM)= -3.605 E(TOP)= -3.530 LOCAL ORBITAL :E2_0001: E( 2)= 0.2400 E(BOTTOM)= -0.010 E(TOP)= 0.490 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Se :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= 0.3000 APW+lo :E2_0002: E( 2)= -3.1250 E(BOTTOM)= -3.160 E(TOP)= -3.090 LOCAL ORBITAL :E0_0002: E( 0)= -1.0100 E(BOTTOM)= -1.550 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 551LOs: 54 RKM= 7.99 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5709481 -3.5709481 -3.5624757 -3.5624757 -3.5590149 :EIG00006: -3.5571342 -3.1219077 -3.1218480 -3.1213939 -3.1213730 :EIG00011: -3.1209927 -3.1209927 -3.1209446 -3.1209446 -3.1202869 :EIG00016: -3.1202435 -0.6606729 -0.5692602 -0.0391103 0.0782776 :EIG00021: 0.0949375 0.0949375 0.1508000 0.1593837 0.1593837 :EIG00026: 0.2839735 0.2868253 0.3288751 0.3445161 0.3445161 :EIG00031: 0.3779468 0.4276066 0.5278872 0.5278872 0.5881946 :EIG00036: 0.7359742 0.7980439 0.8921536 0.8921536 0.9150037 :EIG00041: 1.2866305 1.3449093 1.3577365 1.3698661 1.3754719 :EIG00046: 1.3790428 1.3790428 1.4300653 1.4677118 1.4677118 :EIG00051: 1.5869492 1.5869492 1.6774220 1.7093701 1.8902106 :EIG00056: 1.9655622 ******************************************************** :KPT : NUMBER OF K-POINTS: 819 ------- FeSe.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00022: 22 0.082222 0.146950 2.00000000 :BAN00023: 23 0.100612 0.158110 2.00000000 :BAN00024: 24 0.121380 0.179394 2.00000000 :BAN00025: 25 0.156789 0.240280 2.00000000 :BAN00026: 26 0.201599 0.287773 2.00000000 :BAN00027: 27 0.222615 0.300202 2.00000000 :BAN00028: 28 0.224774 0.328875 2.00000000 :BAN00029: 29 0.268473 0.358443 1.92544050 :BAN00030: 30 0.268473 0.358443 1.86070369 :BAN00031: 31 0.305959 0.454023 0.11788761 :BAN00032: 32 0.306224 0.455253 0.09596819 :BAN00033: 33 0.392604 0.527887 0.00000000 :BAN00034: 34 0.392604 0.527887 0.00000000 :BAN00035: 35 0.588195 0.851717 0.00000000 :BAN00036: 36 0.695084 0.862319 0.00000000 :BAN00037: 37 0.771367 0.970690 0.00000000 Energy to separate low and high energystates: -0.08911 :NLDA : NUMBER OF ELECTRONS = 60.000 :FLDA : F E R M I - ENERGY = 0.82912 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 60.000 :FER : F E R M I - ENERGY = 0.42223 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.045489 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3850 6.4396 6.1766 0.0345 2.1286 4.3111 0.0000 1.3627 1.2265 1.2395 2.3479 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0624 -0.6213 6.0476 -3.5341 0.0564 -0.6158 0.0065 -0.7518 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3226 0.0523 0.3920 0.1028 6.1202 0.2526 0.0281 0.1457 :VZZ001: EFG INSIDE SPHERE 1 = 0.543227 UP TO R = 2.38000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.646776 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.4031 2.187210.0434 0.0107 0.7444 1.4428 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: 1.2991 -0.5904 0.0147 -0.6850 9.9819 -3.1211 0.0002 -2.7266 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.1040 0.0793 2.1725 0.1000 0.0615 0.2126 0.0105 0.2514 :VZZ002: EFG INSIDE SPHERE 2 = -4.181364 UP TO R = 2.11000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 60.000000 :SUM : SUM OF EIGENVALUES = -103.129562006 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 76.9581824403 = 26.1492356746 sum_i Sigma_oo(i)*n(i)/2= 81.7614720533 *n/2= 81.7892299223 :EORB -0.710150943718 ------- FeSe.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.460412856 Ry :2S 001: 2S -59.385286350 Ry :2PP001: 2P* -51.087372297 Ry :2P 001: 2P -50.169961202 Ry :3S 001: 3S -6.057177040 Ry 2.ATOM Se 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 1415.824 0.000 0.000 -1415.824 :1S 002: 1S -918.025139790 Ry :2S 002: 2S -117.290935356 Ry :2PP002: 2P* -105.138499110 Ry :2P 002: 2P -102.069121958 Ry :3S 002: 3S -14.904363489 Ry :3PP002: 3P* -10.749067980 Ry :3P 002: 3P -10.317521509 Ry ------- FeSe.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.822517 0.000000 14883.058196 14888.880713 :RTO002: 2 54.270156 0.000000 39112.288845 39166.559001 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 6.6154278 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0445555 :NTO002: TOTAL CHARGE IN SPHERE 2 = 31.6463788 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 120.00000 119.99730 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 6.6174548 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0451442 :OTO002: TOTAL CHARGE IN SPHERE 2 = 31.6461283 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 120.00000 120.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0006497 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0002349 :DIS : CHARGE DISTANCE ( 0.0006497 for atom 1 spin 1) 0.0004423 :BIG check (qbig,qrms,qtot) 0.217D-03 0.345D-03 0.442D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 8.77606 DISTAN 0.0000692 :CHARG: CLM CHARGE TOTAL 3.20593 DISTAN 0.0001582 :REDuction and DMIX in Broyd: 1.0991 0.2000 :INFO : Dynamic rescale 0.466D+01 :INFO : Number of Memory Steps 8 Skipping 392 :INFO : Reduction 1.0093 Expected 0.1435 Next 0.1204 All 1.0273 :INFO : Bounds 0.497D-01 0.200D+00 0.830D+00 0.497D-01 :DIRM : MEMORY 8/8 RESCALE 4.662 RED 1.009 PRED 0.144 NEXT 0.120 :INFO : DMIXM and Projections 0.497D-01 0.120D+00 :DIRP : |BROYD|= 0.325D-03 |PRATT|= 0.923D-04 ANGLE= 101.7 DEGREES :DIRB : |BROYD|= 0.428D-03 |PRATT|= 0.476D-03 ANGLE= 80.2 DEGREES MSEC1 MIXING SCHEME WITH 0.050 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 6.6174210 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0451451 :CTO002: TOTAL CHARGE IN SPHERE 2 = 31.6461444 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 120.00000 120.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14812.664190 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 369.277 0.000 0.000 369.277 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 369.277 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 369.277000000 partial forces ------- FeSe.scf0 -------- --------- :ITE917:917. ITERATION --------- :NATO : 2 INDEPENDEND AND 4 TOTAL ATOMS IN UNITCELL SUBSTANCE: FeSe LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.12881 7.12881 10.43450 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 530.28024 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 80 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.31329E+00 :EFG001: EFG = 0.45915 *10**21 V / m**2 V20 TOT/SRF= 0.39764 -0.05119 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.22958 0.00000 0.00000 -0.22958 0.00000 0.00000 0.00000 -0.22958 0.00000 0.00000 -0.22958 0.00000 0.00000 0.00000 0.45915 0.00000 0.00000 0.45915 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 Se VCOUL-ZERO = 0.13068E+00 :EFG002: EFG = -4.11902 *10**21 V / m**2 V20 TOT/SRF= -3.56718 0.01027 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 2.05951 0.00000 0.00000 2.05951 0.00000 0.00000 0.00000 2.05951 0.00000 0.00000 2.05951 0.00000 0.00000 0.00000 -4.11902 0.00000 0.00000 -4.11902 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 1784.709 0.000 0.000 1784.709 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.5509332E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.5509332E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4446446E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4446446E-03 :DEN : DENSITY INTEGRALS = -6223.978766 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.65936 0.65237 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.42717 -0.65936 -0.76782 v5,v5c,v5x 0.17311 0.65237 -0.47927 :VZERY:v0,v0c,v0x -0.69293 0.00000 -0.69293 v5,v5c,v5x -0.69293 0.00000 -0.69293 :VZERX:v0,v0c,v0x 0.07550 0.75346 -0.67797 v5,v5c,v5x 0.07550 0.75346 -0.67797 ------- FeSe.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5675 E(BOTTOM)= -3.605 E(TOP)= -3.530 LOCAL ORBITAL :E2_0001: E( 2)= 0.2400 E(BOTTOM)= -0.010 E(TOP)= 0.490 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Se :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= 0.3000 APW+lo :E2_0002: E( 2)= -3.1250 E(BOTTOM)= -3.160 E(TOP)= -3.090 LOCAL ORBITAL :E0_0002: E( 0)= -1.0100 E(BOTTOM)= -1.550 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 551LOs: 54 RKM= 7.99 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5709469 -3.5709469 -3.5624745 -3.5624745 -3.5590178 :EIG00006: -3.5571371 -3.1219022 -3.1218425 -3.1213881 -3.1213672 :EIG00011: -3.1209871 -3.1209871 -3.1209391 -3.1209391 -3.1202815 :EIG00016: -3.1202381 -0.6606704 -0.5692572 -0.0391086 0.0782801 :EIG00021: 0.0949373 0.0949373 0.1508022 0.1593844 0.1593844 :EIG00026: 0.2839703 0.2868229 0.3288769 0.3445150 0.3445150 :EIG00031: 0.3779492 0.4276067 0.5278874 0.5278874 0.5881945 :EIG00036: 0.7359734 0.7980442 0.8921543 0.8921543 0.9150016 :EIG00041: 1.2866316 1.3449108 1.3577374 1.3698650 1.3754713 :EIG00046: 1.3790425 1.3790425 1.4300643 1.4677109 1.4677109 :EIG00051: 1.5869488 1.5869488 1.6774148 1.7093692 1.8902056 :EIG00056: 1.9655617 ******************************************************** :KPT : NUMBER OF K-POINTS: 819 ------- FeSe.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00022: 22 0.082222 0.146951 2.00000000 :BAN00023: 23 0.100614 0.158112 2.00000000 :BAN00024: 24 0.121381 0.179395 2.00000000 :BAN00025: 25 0.156791 0.240281 2.00000000 :BAN00026: 26 0.201598 0.287770 2.00000000 :BAN00027: 27 0.222616 0.300200 2.00000000 :BAN00028: 28 0.224773 0.328877 2.00000000 :BAN00029: 29 0.268472 0.358442 1.92544338 :BAN00030: 30 0.268472 0.358442 1.86070311 :BAN00031: 31 0.305958 0.454023 0.11788732 :BAN00032: 32 0.306223 0.455254 0.09596619 :BAN00033: 33 0.392605 0.527887 0.00000000 :BAN00034: 34 0.392605 0.527887 0.00000000 :BAN00035: 35 0.588194 0.851717 0.00000000 :BAN00036: 36 0.695082 0.862318 0.00000000 :BAN00037: 37 0.771367 0.970690 0.00000000 Energy to separate low and high energystates: -0.08911 :NLDA : NUMBER OF ELECTRONS = 60.000 :FLDA : F E R M I - ENERGY = 0.82912 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 60.000 :FER : F E R M I - ENERGY = 0.42223 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.045496 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3850 6.4396 6.1766 0.0345 2.1286 4.3111 0.0000 1.3627 1.2265 1.2395 2.3479 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0624 -0.6213 6.0476 -3.5341 0.0564 -0.6157 0.0065 -0.7518 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3226 0.0523 0.3920 0.1028 6.1202 0.2526 0.0281 0.1457 :VZZ001: EFG INSIDE SPHERE 1 = 0.542227 UP TO R = 2.38000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.646764 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.4031 2.187210.0434 0.0107 0.7444 1.4428 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: 1.2991 -0.5904 0.0147 -0.6850 9.9819 -3.1211 0.0002 -2.7266 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.1040 0.0793 2.1725 0.1000 0.0615 0.2126 0.0105 0.2514 :VZZ002: EFG INSIDE SPHERE 2 = -4.181532 UP TO R = 2.11000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 60.000000 :SUM : SUM OF EIGENVALUES = -103.129434389 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 76.9581824403 = 26.1492356746 sum_i Sigma_oo(i)*n(i)/2= 81.7614720533 *n/2= 81.7892299223 :EORB -0.710150943718 ------- FeSe.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.460418581 Ry :2S 001: 2S -59.385289638 Ry :2PP001: 2P* -51.087375948 Ry :2P 001: 2P -50.169964821 Ry :3S 001: 3S -6.057177208 Ry 2.ATOM Se 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 1415.524 0.000 0.000 -1415.524 :1S 002: 1S -918.025140536 Ry :2S 002: 2S -117.290934851 Ry :2PP002: 2P* -105.138498931 Ry :2P 002: 2P -102.069121736 Ry :3S 002: 3S -14.904357739 Ry :3PP002: 3P* -10.749062264 Ry :3P 002: 3P -10.317515717 Ry ------- FeSe.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.822533 0.000000 14883.058373 14888.880906 :RTO002: 2 54.269990 0.000000 39112.289207 39166.559197 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 6.6154391 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0445623 :NTO002: TOTAL CHARGE IN SPHERE 2 = 31.6463664 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 120.00000 119.99730 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 6.6174210 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0451451 :OTO002: TOTAL CHARGE IN SPHERE 2 = 31.6461444 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 120.00000 120.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0006468 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0002115 :DIS : CHARGE DISTANCE ( 0.0006468 for atom 1 spin 1) 0.0004292 :BIG check (qbig,qrms,qtot) 0.216D-03 0.340D-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 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 8.77596 DISTAN 0.0000728 :CHARG: CLM CHARGE TOTAL 3.20593 DISTAN 0.0001559 :REDuction and DMIX in Broyd: 1.0991 0.2000 :INFO : Dynamic rescale 0.461D+01 :INFO : Number of Memory Steps 8 Skipping 393 :INFO : Reduction 1.0197 Expected 0.1204 Next 0.1101 All 0.9878 :INFO : Bounds 0.504D-01 0.200D+00 0.908D+00 0.504D-01 :DIRM : MEMORY 8/8 RESCALE 4.606 RED 1.020 PRED 0.120 NEXT 0.110 :INFO : DMIXM and Projections 0.504D-01 0.110D+00 :DIRP : |BROYD|= 0.223D-03 |PRATT|= 0.972D-04 ANGLE= 103.6 DEGREES :DIRB : |BROYD|= 0.430D-03 |PRATT|= 0.475D-03 ANGLE= 94.7 DEGREES MSEC1 MIXING SCHEME WITH 0.050 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 6.6173711 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0451828 :CTO002: TOTAL CHARGE IN SPHERE 2 = 31.6461316 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 120.00000 120.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14812.664192 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 369.185 0.000 0.000 369.185 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 369.185 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 369.185000000 partial forces ------- FeSe.scf0 -------- --------- :ITE918:918. ITERATION --------- :NATO : 2 INDEPENDEND AND 4 TOTAL ATOMS IN UNITCELL SUBSTANCE: FeSe LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.12881 7.12881 10.43450 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 530.28024 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 80 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.31329E+00 :EFG001: EFG = 0.45455 *10**21 V / m**2 V20 TOT/SRF= 0.39365 -0.05117 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.22727 0.00000 0.00000 -0.22727 0.00000 0.00000 0.00000 -0.22727 0.00000 0.00000 -0.22727 0.00000 0.00000 0.00000 0.45455 0.00000 0.00000 0.45455 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 Se VCOUL-ZERO = 0.13067E+00 :EFG002: EFG = -4.11707 *10**21 V / m**2 V20 TOT/SRF= -3.56548 0.01026 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 2.05853 0.00000 0.00000 2.05853 0.00000 0.00000 0.00000 2.05853 0.00000 0.00000 2.05853 0.00000 0.00000 0.00000 -4.11707 0.00000 0.00000 -4.11707 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 1784.990 0.000 0.000 1784.990 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.5508121E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.5508121E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4446197E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4446197E-03 :DEN : DENSITY INTEGRALS = -6223.978066 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.65934 0.65238 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.42716 -0.65934 -0.76782 v5,v5c,v5x 0.17311 0.65238 -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 0.07549 0.75346 -0.67797 v5,v5c,v5x 0.07549 0.75346 -0.67797 ------- FeSe.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5675 E(BOTTOM)= -3.605 E(TOP)= -3.530 LOCAL ORBITAL :E2_0001: E( 2)= 0.2400 E(BOTTOM)= -0.010 E(TOP)= 0.490 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Se :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= 0.3000 APW+lo :E2_0002: E( 2)= -3.1250 E(BOTTOM)= -3.160 E(TOP)= -3.090 LOCAL ORBITAL :E0_0002: E( 0)= -1.0100 E(BOTTOM)= -1.550 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 551LOs: 54 RKM= 7.99 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5709470 -3.5709470 -3.5624745 -3.5624745 -3.5590094 :EIG00006: -3.5571286 -3.1219148 -3.1218551 -3.1214007 -3.1213798 :EIG00011: -3.1209997 -3.1209997 -3.1209517 -3.1209517 -3.1202941 :EIG00016: -3.1202508 -0.6606781 -0.5692655 -0.0391107 0.0782770 :EIG00021: 0.0949349 0.0949349 0.1508003 0.1593793 0.1593793 :EIG00026: 0.2839737 0.2868259 0.3288752 0.3445164 0.3445164 :EIG00031: 0.3779481 0.4276042 0.5278852 0.5278852 0.5881890 :EIG00036: 0.7359689 0.7980423 0.8921507 0.8921507 0.9149966 :EIG00041: 1.2866293 1.3449088 1.3577325 1.3698597 1.3754687 :EIG00046: 1.3790380 1.3790380 1.4300573 1.4677065 1.4677065 :EIG00051: 1.5869462 1.5869462 1.6774136 1.7093648 1.8902019 :EIG00056: 1.9655586 ******************************************************** :KPT : NUMBER OF K-POINTS: 819 ------- FeSe.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00022: 22 0.082220 0.146945 2.00000000 :BAN00023: 23 0.100611 0.158110 2.00000000 :BAN00024: 24 0.121377 0.179390 2.00000000 :BAN00025: 25 0.156790 0.240280 2.00000000 :BAN00026: 26 0.201600 0.287774 2.00000000 :BAN00027: 27 0.222614 0.300202 2.00000000 :BAN00028: 28 0.224774 0.328875 2.00000000 :BAN00029: 29 0.268475 0.358442 1.92544094 :BAN00030: 30 0.268475 0.358442 1.86069741 :BAN00031: 31 0.305961 0.454021 0.11788993 :BAN00032: 32 0.306226 0.455252 0.09597172 :BAN00033: 33 0.392607 0.527885 0.00000000 :BAN00034: 34 0.392607 0.527885 0.00000000 :BAN00035: 35 0.588189 0.851712 0.00000000 :BAN00036: 36 0.695080 0.862314 0.00000000 :BAN00037: 37 0.771365 0.970687 0.00000000 Energy to separate low and high energystates: -0.08911 :NLDA : NUMBER OF ELECTRONS = 60.000 :FLDA : F E R M I - ENERGY = 0.82912 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 60.000 :FER : F E R M I - ENERGY = 0.42223 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.045459 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3850 6.4396 6.1765 0.0345 2.1286 4.3111 0.0000 1.3627 1.2265 1.2395 2.3479 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0624 -0.6213 6.0476 -3.5341 0.0564 -0.6158 0.0065 -0.7518 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3226 0.0523 0.3920 0.1028 6.1201 0.2526 0.0281 0.1457 :VZZ001: EFG INSIDE SPHERE 1 = 0.544827 UP TO R = 2.38000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.646789 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.4031 2.187210.0434 0.0107 0.7444 1.4428 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: 1.2991 -0.5904 0.0147 -0.6850 9.9819 -3.1211 0.0002 -2.7266 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.1040 0.0793 2.1725 0.1000 0.0615 0.2126 0.0105 0.2514 :VZZ002: EFG INSIDE SPHERE 2 = -4.181356 UP TO R = 2.11000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 60.000000 :SUM : SUM OF EIGENVALUES = -103.129724304 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 76.9581824403 = 26.1492356746 sum_i Sigma_oo(i)*n(i)/2= 81.7614720533 *n/2= 81.7892299223 :EORB -0.710150943718 ------- FeSe.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.460419038 Ry :2S 001: 2S -59.385289845 Ry :2PP001: 2P* -51.087376216 Ry :2P 001: 2P -50.169965081 Ry :3S 001: 3S -6.057174370 Ry 2.ATOM Se 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 1415.649 0.000 0.000 -1415.649 :1S 002: 1S -918.025147945 Ry :2S 002: 2S -117.290946036 Ry :2PP002: 2P* -105.138509568 Ry :2P 002: 2P -102.069132448 Ry :3S 002: 3S -14.904370541 Ry :3PP002: 3P* -10.749074990 Ry :3P 002: 3P -10.317528419 Ry ------- FeSe.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.822518 0.000000 14883.058680 14888.881197 :RTO002: 2 54.270171 0.000000 39112.289180 39166.559350 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 6.6154604 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0445262 :NTO002: TOTAL CHARGE IN SPHERE 2 = 31.6463919 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 120.00000 119.99730 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 6.6173711 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0451828 :OTO002: TOTAL CHARGE IN SPHERE 2 = 31.6461316 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 120.00000 120.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0006780 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0002443 :DIS : CHARGE DISTANCE ( 0.0006780 for atom 1 spin 1) 0.0004612 :BIG check (qbig,qrms,qtot) 0.226D-03 0.360D-03 0.461D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 8.77593 DISTAN 0.0000749 :CHARG: CLM CHARGE TOTAL 3.20593 DISTAN 0.0001615 :REDuction and DMIX in Broyd: 1.0991 0.2000 :INFO : Dynamic rescale 0.455D+01 :INFO : Number of Memory Steps 8 Skipping 394 :INFO : Reduction 1.0325 Expected 0.1101 Next 0.1063 All 1.0360 :INFO : Bounds 0.486D-01 0.200D+00 0.940D+00 0.486D-01 :DIRM : MEMORY 8/8 RESCALE 4.554 RED 1.032 PRED 0.110 NEXT 0.106 :INFO : DMIXM and Projections 0.486D-01 0.106D+00 :DIRP : |BROYD|= 0.366D-04 |PRATT|= 0.954D-04 ANGLE= 100.9 DEGREES :DIRB : |BROYD|= 0.827D-04 |PRATT|= 0.475D-03 ANGLE= 102.7 DEGREES MSEC1 MIXING SCHEME WITH 0.049 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 6.6173653 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0451898 :CTO002: TOTAL CHARGE IN SPHERE 2 = 31.6461275 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 120.00000 120.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14812.664183 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 369.341 0.000 0.000 369.341 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 0.000 369.341 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 369.341000000 partial forces ------- FeSe.scf0 -------- --------- :ITE919:919. ITERATION --------- :NATO : 2 INDEPENDEND AND 4 TOTAL ATOMS IN UNITCELL SUBSTANCE: FeSe LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.12881 7.12881 10.43450 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 530.28024 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 80 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.31328E+00 :EFG001: EFG = 0.45390 *10**21 V / m**2 V20 TOT/SRF= 0.39309 -0.05117 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.22695 0.00000 0.00000 -0.22695 0.00000 0.00000 0.00000 -0.22695 0.00000 0.00000 -0.22695 0.00000 0.00000 0.00000 0.45390 0.00000 0.00000 0.45390 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 Se VCOUL-ZERO = 0.13067E+00 :EFG002: EFG = -4.11671 *10**21 V / m**2 V20 TOT/SRF= -3.56518 0.01026 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 2.05836 0.00000 0.00000 2.05836 0.00000 0.00000 0.00000 2.05836 0.00000 0.00000 2.05836 0.00000 0.00000 0.00000 -4.11671 0.00000 0.00000 -4.11671 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 1785.126 0.000 0.000 1785.126 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.5507922E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.5507922E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4446151E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4446151E-03 :DEN : DENSITY INTEGRALS = -6223.977928 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.65934 0.65238 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.42716 -0.65934 -0.76782 v5,v5c,v5x 0.17311 0.65238 -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 0.07549 0.75346 -0.67797 v5,v5c,v5x 0.07549 0.75346 -0.67797 ------- FeSe.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5675 E(BOTTOM)= -3.605 E(TOP)= -3.530 LOCAL ORBITAL :E2_0001: E( 2)= 0.2400 E(BOTTOM)= -0.010 E(TOP)= 0.490 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Se :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= 0.3000 APW+lo :E2_0002: E( 2)= -3.1250 E(BOTTOM)= -3.160 E(TOP)= -3.090 LOCAL ORBITAL :E0_0002: E( 0)= -1.0100 E(BOTTOM)= -1.550 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 551LOs: 54 RKM= 7.99 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5709477 -3.5709477 -3.5624752 -3.5624752 -3.5590090 :EIG00006: -3.5571282 -3.1219174 -3.1218577 -3.1214032 -3.1213823 :EIG00011: -3.1210022 -3.1210022 -3.1209541 -3.1209541 -3.1202966 :EIG00016: -3.1202532 -0.6606800 -0.5692677 -0.0391114 0.0782760 :EIG00021: 0.0949337 0.0949337 0.1507992 0.1593777 0.1593777 :EIG00026: 0.2839734 0.2868258 0.3288743 0.3445159 0.3445159 :EIG00031: 0.3779472 0.4276039 0.5278843 0.5278843 0.5881877 :EIG00036: 0.7359677 0.7980414 0.8921499 0.8921499 0.9149953 :EIG00041: 1.2866289 1.3449084 1.3577314 1.3698587 1.3754683 :EIG00046: 1.3790367 1.3790367 1.4300556 1.4677057 1.4677057 :EIG00051: 1.5869458 1.5869458 1.6774136 1.7093637 1.8902013 :EIG00056: 1.9655579 ******************************************************** :KPT : NUMBER OF K-POINTS: 819 ------- FeSe.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00022: 22 0.082218 0.146943 2.00000000 :BAN00023: 23 0.100610 0.158109 2.00000000 :BAN00024: 24 0.121376 0.179389 2.00000000 :BAN00025: 25 0.156788 0.240279 2.00000000 :BAN00026: 26 0.201599 0.287773 2.00000000 :BAN00027: 27 0.222613 0.300202 2.00000000 :BAN00028: 28 0.224773 0.328874 2.00000000 :BAN00029: 29 0.268474 0.358442 1.92544044 :BAN00030: 30 0.268474 0.358442 1.86069724 :BAN00031: 31 0.305960 0.454021 0.11789004 :BAN00032: 32 0.306226 0.455251 0.09597228 :BAN00033: 33 0.392606 0.527884 0.00000000 :BAN00034: 34 0.392606 0.527884 0.00000000 :BAN00035: 35 0.588188 0.851710 0.00000000 :BAN00036: 36 0.695080 0.862314 0.00000000 :BAN00037: 37 0.771364 0.970686 0.00000000 Energy to separate low and high energystates: -0.08911 :NLDA : NUMBER OF ELECTRONS = 60.000 :FLDA : F E R M I - ENERGY = 0.82912 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 60.000 :FER : F E R M I - ENERGY = 0.42223 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.045457 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3850 6.4396 6.1765 0.0345 2.1286 4.3111 0.0000 1.3627 1.2265 1.2395 2.3478 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0624 -0.6213 6.0476 -3.5341 0.0564 -0.6158 0.0065 -0.7518 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3226 0.0523 0.3920 0.1028 6.1201 0.2526 0.0281 0.1457 :VZZ001: EFG INSIDE SPHERE 1 = 0.545152 UP TO R = 2.38000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.646793 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.4031 2.187310.0434 0.0107 0.7444 1.4428 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: 1.2991 -0.5904 0.0147 -0.6850 9.9819 -3.1211 0.0002 -2.7266 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.1040 0.0793 2.1726 0.1000 0.0615 0.2126 0.0105 0.2514 :VZZ002: EFG INSIDE SPHERE 2 = -4.181262 UP TO R = 2.11000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 60.000000 :SUM : SUM OF EIGENVALUES = -103.129809118 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 76.9581824403 = 26.1492356746 sum_i Sigma_oo(i)*n(i)/2= 81.7614720533 *n/2= 81.7892299223 :EORB -0.710150943718 ------- FeSe.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.460418186 Ry :2S 001: 2S -59.385289873 Ry :2PP001: 2P* -51.087376126 Ry :2P 001: 2P -50.169965002 Ry :3S 001: 3S -6.057174710 Ry 2.ATOM Se 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 1415.726 0.000 0.000 -1415.726 :1S 002: 1S -918.025147944 Ry :2S 002: 2S -117.290947112 Ry :2PP002: 2P* -105.138510460 Ry :2P 002: 2P -102.069133365 Ry :3S 002: 3S -14.904373092 Ry :3PP002: 3P* -10.749077525 Ry :3P 002: 3P -10.317530970 Ry ------- FeSe.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.822518 0.000000 14883.058717 14888.881235 :RTO002: 2 54.270224 0.000000 39112.289127 39166.559351 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 6.6154586 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0445233 :NTO002: TOTAL CHARGE IN SPHERE 2 = 31.6463956 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 120.00000 119.99730 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 6.6173653 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0451898 :OTO002: TOTAL CHARGE IN SPHERE 2 = 31.6461275 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 120.00000 120.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0006807 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0002509 :DIS : CHARGE DISTANCE ( 0.0006807 for atom 1 spin 1) 0.0004658 :BIG check (qbig,qrms,qtot) 0.227D-03 0.363D-03 0.466D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 8.77593 DISTAN 0.0000749 :CHARG: CLM CHARGE TOTAL 3.20593 DISTAN 0.0001624 :REDuction and DMIX in Broyd: 1.0991 0.2000 :INFO : Dynamic rescale 0.450D+01 :INFO : Number of Memory Steps 8 Skipping 395 :INFO : Reduction 1.0029 Expected 0.1063 Next 0.1055 All 1.0050 :INFO : Bounds 0.484D-01 0.200D+00 0.948D+00 0.484D-01 :DIRM : MEMORY 8/8 RESCALE 4.503 RED 1.003 PRED 0.106 NEXT 0.105 :INFO : DMIXM and Projections 0.484D-01 0.105D+00 :DIRP : |BROYD|= 0.528D-04 |PRATT|= 0.940D-04 ANGLE= 118.0 DEGREES :DIRB : |BROYD|= 0.119D-03 |PRATT|= 0.475D-03 ANGLE= 122.0 DEGREES MSEC1 MIXING SCHEME WITH 0.048 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 6.6173586 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0451971 :CTO002: TOTAL CHARGE IN SPHERE 2 = 31.6461236 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 120.00000 120.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14812.664183 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 369.400 0.000 0.000 369.400 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 0.000 369.400 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 369.400000000 partial forces ------- FeSe.scf0 -------- --------- :ITE920:920. ITERATION --------- :NATO : 2 INDEPENDEND AND 4 TOTAL ATOMS IN UNITCELL SUBSTANCE: FeSe LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.12881 7.12881 10.43450 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 530.28024 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 80 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.31328E+00 :EFG001: EFG = 0.45372 *10**21 V / m**2 V20 TOT/SRF= 0.39294 -0.05117 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.22686 0.00000 0.00000 -0.22686 0.00000 0.00000 0.00000 -0.22686 0.00000 0.00000 -0.22686 0.00000 0.00000 0.00000 0.45372 0.00000 0.00000 0.45372 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 Se VCOUL-ZERO = 0.13067E+00 :EFG002: EFG = -4.11595 *10**21 V / m**2 V20 TOT/SRF= -3.56452 0.01026 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 2.05798 0.00000 0.00000 2.05798 0.00000 0.00000 0.00000 2.05798 0.00000 0.00000 2.05798 0.00000 0.00000 0.00000 -4.11595 0.00000 0.00000 -4.11595 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 1785.293 0.000 0.000 1785.293 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.5507727E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.5507727E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4446140E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4446140E-03 :DEN : DENSITY INTEGRALS = -6223.977768 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.65934 0.65239 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.42715 -0.65934 -0.76782 v5,v5c,v5x 0.17311 0.65239 -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 0.07549 0.75346 -0.67797 v5,v5c,v5x 0.07549 0.75346 -0.67797 ------- FeSe.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5675 E(BOTTOM)= -3.605 E(TOP)= -3.530 LOCAL ORBITAL :E2_0001: E( 2)= 0.2400 E(BOTTOM)= -0.010 E(TOP)= 0.490 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Se :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= 0.3000 APW+lo :E2_0002: E( 2)= -3.1250 E(BOTTOM)= -3.160 E(TOP)= -3.090 LOCAL ORBITAL :E0_0002: E( 0)= -1.0100 E(BOTTOM)= -1.550 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 551LOs: 54 RKM= 7.99 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5709479 -3.5709479 -3.5624754 -3.5624754 -3.5590099 :EIG00006: -3.5571291 -3.1219197 -3.1218600 -3.1214056 -3.1213847 :EIG00011: -3.1210046 -3.1210046 -3.1209566 -3.1209566 -3.1202990 :EIG00016: -3.1202557 -0.6606823 -0.5692701 -0.0391123 0.0782750 :EIG00021: 0.0949321 0.0949321 0.1507984 0.1593759 0.1593759 :EIG00026: 0.2839723 0.2868251 0.3288738 0.3445150 0.3445150 :EIG00031: 0.3779470 0.4276038 0.5278833 0.5278833 0.5881861 :EIG00036: 0.7359664 0.7980403 0.8921491 0.8921491 0.9149937 :EIG00041: 1.2866286 1.3449081 1.3577300 1.3698579 1.3754679 :EIG00046: 1.3790350 1.3790350 1.4300539 1.4677050 1.4677050 :EIG00051: 1.5869457 1.5869457 1.6774138 1.7093622 1.8902006 :EIG00056: 1.9655575 ******************************************************** :KPT : NUMBER OF K-POINTS: 819 ------- FeSe.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00022: 22 0.082217 0.146941 2.00000000 :BAN00023: 23 0.100609 0.158108 2.00000000 :BAN00024: 24 0.121374 0.179387 2.00000000 :BAN00025: 25 0.156788 0.240279 2.00000000 :BAN00026: 26 0.201598 0.287772 2.00000000 :BAN00027: 27 0.222612 0.300201 2.00000000 :BAN00028: 28 0.224772 0.328874 2.00000000 :BAN00029: 29 0.268473 0.358441 1.92544090 :BAN00030: 30 0.268473 0.358441 1.86069748 :BAN00031: 31 0.305960 0.454020 0.11788959 :BAN00032: 32 0.306225 0.455251 0.09597203 :BAN00033: 33 0.392605 0.527883 0.00000000 :BAN00034: 34 0.392605 0.527883 0.00000000 :BAN00035: 35 0.588186 0.851708 0.00000000 :BAN00036: 36 0.695079 0.862313 0.00000000 :BAN00037: 37 0.771364 0.970685 0.00000000 Energy to separate low and high energystates: -0.08911 :NLDA : NUMBER OF ELECTRONS = 60.000 :FLDA : F E R M I - ENERGY = 0.82912 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 60.000 :FER : F E R M I - ENERGY = 0.42223 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.045455 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3850 6.4396 6.1765 0.0345 2.1286 4.3111 0.0000 1.3627 1.2265 1.2395 2.3478 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0624 -0.6213 6.0476 -3.5341 0.0564 -0.6158 0.0065 -0.7518 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3226 0.0523 0.3920 0.1028 6.1201 0.2526 0.0281 0.1457 :VZZ001: EFG INSIDE SPHERE 1 = 0.544972 UP TO R = 2.38000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.646796 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.4031 2.187310.0434 0.0107 0.7444 1.4428 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: 1.2991 -0.5904 0.0147 -0.6850 9.9819 -3.1211 0.0002 -2.7266 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.1040 0.0793 2.1726 0.1000 0.0615 0.2126 0.0105 0.2514 :VZZ002: EFG INSIDE SPHERE 2 = -4.181201 UP TO R = 2.11000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 60.000000 :SUM : SUM OF EIGENVALUES = -103.129897791 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 76.9581824403 = 26.1492356746 sum_i Sigma_oo(i)*n(i)/2= 81.7614720533 *n/2= 81.7892299223 :EORB -0.710150943718 ------- FeSe.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.460420660 Ry :2S 001: 2S -59.385291311 Ry :2PP001: 2P* -51.087377696 Ry :2P 001: 2P -50.169966559 Ry :3S 001: 3S -6.057175092 Ry 2.ATOM Se 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 1415.812 0.000 0.000 -1415.812 :1S 002: 1S -918.025146661 Ry :2S 002: 2S -117.290947358 Ry :2PP002: 2P* -105.138510445 Ry :2P 002: 2P -102.069133386 Ry :3S 002: 3S -14.904375506 Ry :3PP002: 3P* -10.749079920 Ry :3P 002: 3P -10.317533389 Ry ------- FeSe.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.822523 0.000000 14883.058883 14888.881405 :RTO002: 2 54.270288 0.000000 39112.289065 39166.559353 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 6.6154548 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0445221 :NTO002: TOTAL CHARGE IN SPHERE 2 = 31.6463988 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 120.00000 119.99730 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 6.6173586 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0451971 :OTO002: TOTAL CHARGE IN SPHERE 2 = 31.6461236 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 120.00000 120.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0006857 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0002569 :DIS : CHARGE DISTANCE ( 0.0006857 for atom 1 spin 1) 0.0004713 :BIG check (qbig,qrms,qtot) 0.229D-03 0.366D-03 0.471D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 8.77593 DISTAN 0.0000756 :CHARG: CLM CHARGE TOTAL 3.20593 DISTAN 0.0001639 :REDuction and DMIX in Broyd: 1.0991 0.2000 :INFO : Dynamic rescale 0.445D+01 :INFO : Number of Memory Steps 8 Skipping 396 :INFO : Reduction 1.0093 Expected 0.1055 Next 0.1114 All 1.0093 :INFO : Bounds 0.479D-01 0.200D+00 0.897D+00 0.479D-01 :DIRM : MEMORY 8/8 RESCALE 4.454 RED 1.009 PRED 0.105 NEXT 0.111 :INFO : DMIXM and Projections 0.479D-01 0.111D+00 :DIRP : |BROYD|= 0.899D-04 |PRATT|= 0.929D-04 ANGLE= 96.9 DEGREES :DIRB : |BROYD|= 0.217D-03 |PRATT|= 0.475D-03 ANGLE= 92.8 DEGREES MSEC1 MIXING SCHEME WITH 0.048 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 6.6173432 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0452155 :CTO002: TOTAL CHARGE IN SPHERE 2 = 31.6461129 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 120.00000 120.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14812.664182 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 369.481 0.000 0.000 369.481 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 369.481 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 369.481000000 partial forces ------- FeSe.scf0 -------- --------- :ITE921:921. ITERATION --------- :NATO : 2 INDEPENDEND AND 4 TOTAL ATOMS IN UNITCELL SUBSTANCE: FeSe LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.12881 7.12881 10.43450 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 530.28024 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 80 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.31328E+00 :EFG001: EFG = 0.45198 *10**21 V / m**2 V20 TOT/SRF= 0.39143 -0.05117 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.22599 0.00000 0.00000 -0.22599 0.00000 0.00000 0.00000 -0.22599 0.00000 0.00000 -0.22599 0.00000 0.00000 0.00000 0.45198 0.00000 0.00000 0.45198 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 Se VCOUL-ZERO = 0.13066E+00 :EFG002: EFG = -4.11525 *10**21 V / m**2 V20 TOT/SRF= -3.56391 0.01025 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 2.05762 0.00000 0.00000 2.05762 0.00000 0.00000 0.00000 2.05762 0.00000 0.00000 2.05762 0.00000 0.00000 0.00000 -4.11525 0.00000 0.00000 -4.11525 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 1785.666 0.000 0.000 1785.666 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.5507197E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.5507197E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4446014E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4446014E-03 :DEN : DENSITY INTEGRALS = -6223.977332 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.65933 0.65240 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.42715 -0.65933 -0.76782 v5,v5c,v5x 0.17312 0.65240 -0.47928 :VZERY:v0,v0c,v0x -0.69292 0.00000 -0.69292 v5,v5c,v5x -0.69292 0.00000 -0.69292 :VZERX:v0,v0c,v0x 0.07549 0.75345 -0.67797 v5,v5c,v5x 0.07549 0.75345 -0.67797 ------- FeSe.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5675 E(BOTTOM)= -3.605 E(TOP)= -3.530 LOCAL ORBITAL :E2_0001: E( 2)= 0.2400 E(BOTTOM)= -0.010 E(TOP)= 0.490 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Se :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= 0.3000 APW+lo :E2_0002: E( 2)= -3.1250 E(BOTTOM)= -3.160 E(TOP)= -3.090 LOCAL ORBITAL :E0_0002: E( 0)= -1.0100 E(BOTTOM)= -1.550 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 551LOs: 54 RKM= 7.99 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5709513 -3.5709513 -3.5624788 -3.5624788 -3.5590101 :EIG00006: -3.5571294 -3.1219265 -3.1218667 -3.1214123 -3.1213914 :EIG00011: -3.1210110 -3.1210110 -3.1209630 -3.1209630 -3.1203053 :EIG00016: -3.1202620 -0.6606874 -0.5692756 -0.0391141 0.0782715 :EIG00021: 0.0949283 0.0949283 0.1507943 0.1593716 0.1593716 :EIG00026: 0.2839706 0.2868240 0.3288699 0.3445128 0.3445128 :EIG00031: 0.3779431 0.4276028 0.5278803 0.5278803 0.5881824 :EIG00036: 0.7359625 0.7980378 0.8921468 0.8921468 0.9149901 :EIG00041: 1.2866275 1.3449067 1.3577271 1.3698548 1.3754667 :EIG00046: 1.3790314 1.3790314 1.4300495 1.4677028 1.4677028 :EIG00051: 1.5869445 1.5869445 1.6774137 1.7093590 1.8901990 :EIG00056: 1.9655552 ******************************************************** :KPT : NUMBER OF K-POINTS: 819 ------- FeSe.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00022: 22 0.082213 0.146937 2.00000000 :BAN00023: 23 0.100606 0.158104 2.00000000 :BAN00024: 24 0.121370 0.179382 2.00000000 :BAN00025: 25 0.156784 0.240275 2.00000000 :BAN00026: 26 0.201596 0.287771 2.00000000 :BAN00027: 27 0.222609 0.300201 2.00000000 :BAN00028: 28 0.224770 0.328870 2.00000000 :BAN00029: 29 0.268471 0.358438 1.92543908 :BAN00030: 30 0.268471 0.358438 1.86069808 :BAN00031: 31 0.305957 0.454017 0.11788965 :BAN00032: 32 0.306223 0.455248 0.09597319 :BAN00033: 33 0.392603 0.527880 0.00000000 :BAN00034: 34 0.392603 0.527880 0.00000000 :BAN00035: 35 0.588182 0.851704 0.00000000 :BAN00036: 36 0.695078 0.862311 0.00000000 :BAN00037: 37 0.771362 0.970682 0.00000000 Energy to separate low and high energystates: -0.08911 :NLDA : NUMBER OF ELECTRONS = 60.000 :FLDA : F E R M I - ENERGY = 0.82912 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 60.000 :FER : F E R M I - ENERGY = 0.42223 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.045454 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3850 6.4396 6.1765 0.0345 2.1286 4.3111 0.0000 1.3627 1.2265 1.2395 2.3478 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0624 -0.6213 6.0476 -3.5341 0.0564 -0.6158 0.0065 -0.7518 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3226 0.0523 0.3920 0.1028 6.1201 0.2526 0.0281 0.1457 :VZZ001: EFG INSIDE SPHERE 1 = 0.545887 UP TO R = 2.38000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.646803 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.4031 2.187310.0434 0.0107 0.7444 1.4428 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: 1.2991 -0.5904 0.0147 -0.6850 9.9819 -3.1211 0.0002 -2.7266 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.1040 0.0793 2.1726 0.1000 0.0615 0.2126 0.0105 0.2513 :VZZ002: EFG INSIDE SPHERE 2 = -4.180818 UP TO R = 2.11000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 60.000000 :SUM : SUM OF EIGENVALUES = -103.130153042 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 76.9581824403 = 26.1492356746 sum_i Sigma_oo(i)*n(i)/2= 81.7614720533 *n/2= 81.7892299223 :EORB -0.710150943718 ------- FeSe.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.460419519 Ry :2S 001: 2S -59.385293038 Ry :2PP001: 2P* -51.087379050 Ry :2P 001: 2P -50.169967945 Ry :3S 001: 3S -6.057177509 Ry 2.ATOM Se 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 1416.025 0.000 0.000 -1416.025 :1S 002: 1S -918.025147116 Ry :2S 002: 2S -117.290950403 Ry :2PP002: 2P* -105.138513044 Ry :2P 002: 2P -102.069136047 Ry :3S 002: 3S -14.904382119 Ry :3PP002: 3P* -10.749086494 Ry :3P 002: 3P -10.317540001 Ry ------- FeSe.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.822525 0.000000 14883.058944 14888.881469 :RTO002: 2 54.270421 0.000000 39112.288935 39166.559356 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 6.6154454 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0445204 :NTO002: TOTAL CHARGE IN SPHERE 2 = 31.6464052 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 120.00000 119.99730 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 6.6173432 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0452155 :OTO002: TOTAL CHARGE IN SPHERE 2 = 31.6461129 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 120.00000 120.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0006856 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0002715 :DIS : CHARGE DISTANCE ( 0.0006856 for atom 1 spin 1) 0.0004785 :BIG check (qbig,qrms,qtot) 0.229D-03 0.369D-03 0.479D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 8.77592 DISTAN 0.0000755 :CHARG: CLM CHARGE TOTAL 3.20593 DISTAN 0.0001647 :REDuction and DMIX in Broyd: 1.0990 0.2000 :INFO : Dynamic rescale 0.472D+01 :INFO : Number of Memory Steps 8 Skipping 397 :INFO : Reduction 1.0018 Expected 0.1114 Next 0.3074 All 1.0046 :INFO : Bounds 0.477D-01 0.200D+00 0.325D+00 0.477D-01 :DIRM : MEMORY 8/8 RESCALE 4.718 RED 1.002 PRED 0.111 NEXT 0.307 :INFO : DMIXM and Projections 0.477D-01 0.307D+00 :DIRP : |BROYD|= 0.196D-02 |PRATT|= 0.979D-04 ANGLE= 39.6 DEGREES :DIRB : |BROYD|= 0.553D-02 |PRATT|= 0.476D-03 ANGLE= 41.0 DEGREES MSEC1 MIXING SCHEME WITH 0.048 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 6.6174783 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0450944 :CTO002: TOTAL CHARGE IN SPHERE 2 = 31.6461664 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 120.00000 120.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14812.664181 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 369.641 0.000 0.000 369.641 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 369.641 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 369.641000000 partial forces ------- FeSe.scf0 -------- --------- :ITE922:922. ITERATION --------- :NATO : 2 INDEPENDEND AND 4 TOTAL ATOMS IN UNITCELL SUBSTANCE: FeSe LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.12881 7.12881 10.43450 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 530.28024 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 80 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.31331E+00 :EFG001: EFG = 0.45441 *10**21 V / m**2 V20 TOT/SRF= 0.39353 -0.05121 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.22720 0.00000 0.00000 -0.22720 0.00000 0.00000 0.00000 -0.22720 0.00000 0.00000 -0.22720 0.00000 0.00000 0.00000 0.45441 0.00000 0.00000 0.45441 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 Se VCOUL-ZERO = 0.13070E+00 :EFG002: EFG = -4.14357 *10**21 V / m**2 V20 TOT/SRF= -3.58843 0.01018 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 2.07178 0.00000 0.00000 2.07178 0.00000 0.00000 0.00000 2.07178 0.00000 0.00000 2.07178 0.00000 0.00000 0.00000 -4.14357 0.00000 0.00000 -4.14357 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 1784.943 0.000 0.000 1784.943 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.5510117E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.5510117E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4445820E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4445820E-03 :DEN : DENSITY INTEGRALS = -6223.973304 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.65933 0.65233 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.42715 -0.65933 -0.76782 v5,v5c,v5x 0.17309 0.65233 -0.47924 :VZERY:v0,v0c,v0x -0.69292 0.00000 -0.69292 v5,v5c,v5x -0.69292 0.00000 -0.69292 :VZERX:v0,v0c,v0x 0.07549 0.75344 -0.67796 v5,v5c,v5x 0.07549 0.75344 -0.67796 ------- FeSe.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5675 E(BOTTOM)= -3.605 E(TOP)= -3.530 LOCAL ORBITAL :E2_0001: E( 2)= 0.2400 E(BOTTOM)= -0.010 E(TOP)= 0.490 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Se :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= 0.3000 APW+lo :E2_0002: E( 2)= -3.1250 E(BOTTOM)= -3.160 E(TOP)= -3.090 LOCAL ORBITAL :E0_0002: E( 0)= -1.0100 E(BOTTOM)= -1.550 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 551LOs: 54 RKM= 7.99 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5710854 -3.5710854 -3.5626140 -3.5626140 -3.5591176 :EIG00006: -3.5572371 -3.1218889 -3.1218292 -3.1213748 -3.1213539 :EIG00011: -3.1209665 -3.1209665 -3.1209184 -3.1209184 -3.1202583 :EIG00016: -3.1202150 -0.6606572 -0.5692411 -0.0391170 0.0782285 :EIG00021: 0.0948911 0.0948911 0.1507012 0.1593658 0.1593658 :EIG00026: 0.2838952 0.2867566 0.3287540 0.3444355 0.3444355 :EIG00031: 0.3778167 0.4275921 0.5278425 0.5278425 0.5881961 :EIG00036: 0.7359344 0.7980223 0.8921407 0.8921407 0.9149983 :EIG00041: 1.2866258 1.3448978 1.3577471 1.3698445 1.3754637 :EIG00046: 1.3790280 1.3790280 1.4300643 1.4677032 1.4677032 :EIG00051: 1.5869333 1.5869333 1.6773960 1.7093635 1.8902039 :EIG00056: 1.9655235 ******************************************************** :KPT : NUMBER OF K-POINTS: 819 ------- FeSe.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00022: 22 0.082180 0.146928 2.00000000 :BAN00023: 23 0.100569 0.158012 2.00000000 :BAN00024: 24 0.121336 0.179369 2.00000000 :BAN00025: 25 0.156691 0.240179 2.00000000 :BAN00026: 26 0.201519 0.287693 2.00000000 :BAN00027: 27 0.222543 0.300143 2.00000000 :BAN00028: 28 0.224704 0.328754 2.00000000 :BAN00029: 29 0.268386 0.358370 1.92538991 :BAN00030: 30 0.268386 0.358370 1.86080175 :BAN00031: 31 0.305857 0.453971 0.11787559 :BAN00032: 32 0.306122 0.455203 0.09594655 :BAN00033: 33 0.392507 0.527842 0.00000000 :BAN00034: 34 0.392507 0.527842 0.00000000 :BAN00035: 35 0.588196 0.851713 0.00000000 :BAN00036: 36 0.695046 0.862297 0.00000000 :BAN00037: 37 0.771337 0.970663 0.00000000 Energy to separate low and high energystates: -0.08912 :NLDA : NUMBER OF ELECTRONS = 60.000 :FLDA : F E R M I - ENERGY = 0.82904 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 60.000 :FER : F E R M I - ENERGY = 0.42214 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.046048 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3851 6.4396 6.1771 0.0345 2.1286 4.3110 0.0000 1.3627 1.2267 1.2396 2.3481 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0624 -0.6212 6.0476 -3.5342 0.0564 -0.6157 0.0065 -0.7518 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3226 0.0523 0.3920 0.1028 6.1207 0.2525 0.0281 0.1457 :VZZ001: EFG INSIDE SPHERE 1 = 0.551466 UP TO R = 2.38000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.646468 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.4031 2.187010.0434 0.0107 0.7443 1.4426 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: 1.2991 -0.5904 0.0147 -0.6850 9.9819 -3.1211 0.0002 -2.7265 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.1040 0.0793 2.1723 0.1000 0.0615 0.2126 0.0105 0.2513 :VZZ002: EFG INSIDE SPHERE 2 = -4.175662 UP TO R = 2.11000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 60.000000 :SUM : SUM OF EIGENVALUES = -103.131848793 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 76.9581824403 = 26.1492356746 sum_i Sigma_oo(i)*n(i)/2= 81.7614720533 *n/2= 81.7892299223 :EORB -0.710150943718 ------- FeSe.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.460490490 Ry :2S 001: 2S -59.385421841 Ry :2PP001: 2P* -51.087500866 Ry :2P 001: 2P -50.170090379 Ry :3S 001: 3S -6.057309572 Ry 2.ATOM Se 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 1416.143 0.000 0.000 -1416.143 :1S 002: 1S -918.025192245 Ry :2S 002: 2S -117.290956902 Ry :2PP002: 2P* -105.138525939 Ry :2P 002: 2P -102.069148054 Ry :3S 002: 3S -14.904339289 Ry :3PP002: 3P* -10.749044139 Ry :3P 002: 3P -10.317497128 Ry ------- FeSe.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.822667 0.000000 14883.053745 14888.876411 :RTO002: 2 54.269166 0.000000 39112.290207 39166.559373 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 6.6149260 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0451147 :NTO002: TOTAL CHARGE IN SPHERE 2 = 31.6460706 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 120.00000 119.99730 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 6.6174783 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0450944 :OTO002: TOTAL CHARGE IN SPHERE 2 = 31.6461664 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 120.00000 120.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0001610 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000912 :DIS : CHARGE DISTANCE ( 0.0001610 for atom 1 spin 1) 0.0001261 :BIG check (qbig,qrms,qtot) 0.537D-04 0.925D-04 0.126D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 8.77583 DISTAN 0.0000438 :CHARG: CLM CHARGE TOTAL 3.20594 DISTAN 0.0000458 :REDuction and DMIX in Broyd: 1.0997 0.2000 :INFO : Dynamic rescale 0.447D+01 :INFO : Number of Memory Steps 8 Skipping 398 :INFO : Reduction 0.4547 Expected 0.3074 Next 0.9881 All 0.2955 :INFO : Bounds 0.954D-01 0.200D+00 0.101D+00 0.954D-01 :DIRM : MEMORY 8/8 RESCALE 4.469 RED 0.455 PRED 0.307 NEXT 0.988 :INFO : DMIXM and Projections 0.954D-01 0.988D+00 :DIRP : |BROYD|= 0.130D-03 |PRATT|= 0.107D-03 ANGLE= 36.1 DEGREES :DIRB : |BROYD|= 0.296D-03 |PRATT|= 0.281D-03 ANGLE= 27.8 DEGREES MSEC1 MIXING SCHEME WITH 0.095 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 6.6174820 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0450979 :CTO002: TOTAL CHARGE IN SPHERE 2 = 31.6461611 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 120.00000 120.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14812.664313 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 368.800 0.000 0.000 368.800 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 0.000 368.800 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 368.800000000 partial forces ------- FeSe.scf0 -------- --------- :ITE923:923. ITERATION --------- :NATO : 2 INDEPENDEND AND 4 TOTAL ATOMS IN UNITCELL SUBSTANCE: FeSe LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.12881 7.12881 10.43450 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 530.28024 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 80 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.31330E+00 :EFG001: EFG = 0.45531 *10**21 V / m**2 V20 TOT/SRF= 0.39431 -0.05123 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.22765 0.00000 0.00000 -0.22765 0.00000 0.00000 0.00000 -0.22765 0.00000 0.00000 -0.22765 0.00000 0.00000 0.00000 0.45531 0.00000 0.00000 0.45531 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 Se VCOUL-ZERO = 0.13069E+00 :EFG002: EFG = -4.14312 *10**21 V / m**2 V20 TOT/SRF= -3.58804 0.01019 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 2.07156 0.00000 0.00000 2.07156 0.00000 0.00000 0.00000 2.07156 0.00000 0.00000 2.07156 0.00000 0.00000 0.00000 -4.14312 0.00000 0.00000 -4.14312 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 1785.425 0.000 0.000 1785.425 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.5509714E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.5509714E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4445613E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4445613E-03 :DEN : DENSITY INTEGRALS = -6223.972867 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.65934 0.65235 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.42716 -0.65934 -0.76782 v5,v5c,v5x 0.17310 0.65235 -0.47924 :VZERY:v0,v0c,v0x -0.69292 0.00000 -0.69292 v5,v5c,v5x -0.69292 0.00000 -0.69292 :VZERX:v0,v0c,v0x 0.07549 0.75344 -0.67796 v5,v5c,v5x 0.07549 0.75344 -0.67796 ------- FeSe.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5675 E(BOTTOM)= -3.605 E(TOP)= -3.530 LOCAL ORBITAL :E2_0001: E( 2)= 0.2400 E(BOTTOM)= -0.010 E(TOP)= 0.490 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Se :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= 0.3000 APW+lo :E2_0002: E( 2)= -3.1250 E(BOTTOM)= -3.160 E(TOP)= -3.090 LOCAL ORBITAL :E0_0002: E( 0)= -1.0100 E(BOTTOM)= -1.550 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 551LOs: 54 RKM= 7.99 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5710858 -3.5710858 -3.5626144 -3.5626144 -3.5591222 :EIG00006: -3.5572417 -3.1218950 -3.1218353 -3.1213809 -3.1213600 :EIG00011: -3.1209729 -3.1209729 -3.1209248 -3.1209248 -3.1202648 :EIG00016: -3.1202214 -0.6606628 -0.5692469 -0.0391202 0.0782243 :EIG00021: 0.0948859 0.0948859 0.1506975 0.1593610 0.1593610 :EIG00026: 0.2838917 0.2867546 0.3287522 0.3444320 0.3444320 :EIG00031: 0.3778159 0.4275931 0.5278406 0.5278406 0.5881916 :EIG00036: 0.7359304 0.7980202 0.8921380 0.8921380 0.9149963 :EIG00041: 1.2866268 1.3448997 1.3577444 1.3698445 1.3754635 :EIG00046: 1.3790220 1.3790220 1.4300604 1.4677036 1.4677036 :EIG00051: 1.5869345 1.5869345 1.6773953 1.7093598 1.8902005 :EIG00056: 1.9655233 ******************************************************** :KPT : NUMBER OF K-POINTS: 819 ------- FeSe.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00022: 22 0.082176 0.146924 2.00000000 :BAN00023: 23 0.100566 0.158008 2.00000000 :BAN00024: 24 0.121330 0.179364 2.00000000 :BAN00025: 25 0.156688 0.240176 2.00000000 :BAN00026: 26 0.201516 0.287690 2.00000000 :BAN00027: 27 0.222538 0.300142 2.00000000 :BAN00028: 28 0.224699 0.328752 2.00000000 :BAN00029: 29 0.268382 0.358366 1.92538935 :BAN00030: 30 0.268382 0.358366 1.86080122 :BAN00031: 31 0.305852 0.453969 0.11786823 :BAN00032: 32 0.306117 0.455201 0.09594120 :BAN00033: 33 0.392505 0.527841 0.00000000 :BAN00034: 34 0.392505 0.527841 0.00000000 :BAN00035: 35 0.588192 0.851708 0.00000000 :BAN00036: 36 0.695044 0.862297 0.00000000 :BAN00037: 37 0.771338 0.970661 0.00000000 Energy to separate low and high energystates: -0.08912 :NLDA : NUMBER OF ELECTRONS = 60.000 :FLDA : F E R M I - ENERGY = 0.82904 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 60.000 :FER : F E R M I - ENERGY = 0.42226 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.045634 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3851 6.4396 6.1767 0.0345 2.1286 4.3110 0.0000 1.3611 1.2255 1.2387 2.3514 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0624 -0.6213 6.0476 -3.5342 0.0564 -0.6157 0.0065 -0.7518 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3226 0.0526 0.3921 0.1028 6.1202 0.2526 0.0281 0.1455 :VZZ001: EFG INSIDE SPHERE 1 = 0.496349 UP TO R = 2.38000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.646639 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.4031 2.187110.0434 0.0107 0.7445 1.4426 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: 1.2991 -0.5904 0.0147 -0.6850 9.9819 -3.1211 0.0002 -2.7265 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.1040 0.0796 2.1724 0.0998 0.0615 0.2126 0.0105 0.2513 :VZZ002: EFG INSIDE SPHERE 2 = -4.206200 UP TO R = 2.11000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 60.000000 :SUM : SUM OF EIGENVALUES = -103.132059387 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 76.9801229872 = 26.1522067056 sum_i Sigma_oo(i)*n(i)/2= 81.7801184643 *n/2= 81.7729226279 :EORB -0.704528614244 ------- FeSe.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.460494244 Ry :2S 001: 2S -59.385422501 Ry :2PP001: 2P* -51.087501893 Ry :2P 001: 2P -50.170091374 Ry :3S 001: 3S -6.057310877 Ry 2.ATOM Se 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 1416.379 0.000 0.000 -1416.379 :1S 002: 1S -918.025191469 Ry :2S 002: 2S -117.290960140 Ry :2PP002: 2P* -105.138528555 Ry :2P 002: 2P -102.069150755 Ry :3S 002: 3S -14.904345777 Ry :3PP002: 3P* -10.749050555 Ry :3P 002: 3P -10.317503553 Ry ------- FeSe.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.823254 0.000000 14883.054121 14888.877375 :RTO002: 2 54.268646 0.000000 39112.290122 39166.558768 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 6.6154130 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0447005 :NTO002: TOTAL CHARGE IN SPHERE 2 = 31.6462413 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 120.00000 119.99730 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 6.6174820 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0450979 :OTO002: TOTAL CHARGE IN SPHERE 2 = 31.6461611 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 120.00000 120.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0003074 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0001170 :DIS : CHARGE DISTANCE ( 0.0003074 for atom 1 spin 1) 0.0002122 :BIG check (qbig,qrms,qtot) 0.102D-03 0.164D-03 0.212D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 8.77583 DISTAN 0.0000806 :CHARG: CLM CHARGE TOTAL 3.20594 DISTAN 0.0001215 :REDuction and DMIX in Broyd: 1.0996 0.2000 :INFO : Dynamic rescale 0.438D+01 :INFO : Number of Memory Steps 8 Skipping 399 :INFO : Reduction 2.2819 Expected 0.9881 Next 0.2590 All 2.5521 :INFO : Bounds 0.477D-01 0.200D+00 0.386D+00 0.477D-01 :DIRM : MEMORY 8/8 RESCALE 4.384 RED 2.282 PRED 0.988 NEXT 0.259 :INFO : DMIXM and Projections 0.477D-01 0.259D+00 :DIRP : |BROYD|= 0.221D-03 |PRATT|= 0.970D-04 ANGLE= 61.2 DEGREES :DIRB : |BROYD|= 0.450D-03 |PRATT|= 0.357D-03 ANGLE= 47.1 DEGREES MSEC1 MIXING SCHEME WITH 0.048 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 6.6175120 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0450951 :CTO002: TOTAL CHARGE IN SPHERE 2 = 31.6461489 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 120.00000 120.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14812.658645 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 369.046 0.000 0.000 369.046 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 0.000 369.046 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 369.046000000 partial forces ------- FeSe.scf0 -------- --------- :ITE924:924. ITERATION --------- :NATO : 2 INDEPENDEND AND 4 TOTAL ATOMS IN UNITCELL SUBSTANCE: FeSe LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.12881 7.12881 10.43450 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 530.28024 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 80 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.31330E+00 :EFG001: EFG = 0.45554 *10**21 V / m**2 V20 TOT/SRF= 0.39451 -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 -0.22777 0.00000 0.00000 -0.22777 0.00000 0.00000 0.00000 -0.22777 0.00000 0.00000 -0.22777 0.00000 0.00000 0.00000 0.45554 0.00000 0.00000 0.45554 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 Se VCOUL-ZERO = 0.13069E+00 :EFG002: EFG = -4.14245 *10**21 V / m**2 V20 TOT/SRF= -3.58747 0.01019 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 2.07122 0.00000 0.00000 2.07122 0.00000 0.00000 0.00000 2.07122 0.00000 0.00000 2.07122 0.00000 0.00000 0.00000 -4.14245 0.00000 0.00000 -4.14245 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 1785.867 0.000 0.000 1785.867 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.5510272E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.5510272E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4445661E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4445661E-03 :DEN : DENSITY INTEGRALS = -6223.972675 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.65935 0.65235 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.42717 -0.65935 -0.76782 v5,v5c,v5x 0.17311 0.65235 -0.47925 :VZERY:v0,v0c,v0x -0.69292 0.00000 -0.69292 v5,v5c,v5x -0.69292 0.00000 -0.69292 :VZERX:v0,v0c,v0x 0.07549 0.75344 -0.67795 v5,v5c,v5x 0.07549 0.75344 -0.67795 ------- FeSe.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5675 E(BOTTOM)= -3.605 E(TOP)= -3.530 LOCAL ORBITAL :E2_0001: E( 2)= 0.2400 E(BOTTOM)= -0.010 E(TOP)= 0.490 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Se :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= 0.3000 APW+lo :E2_0002: E( 2)= -3.1250 E(BOTTOM)= -3.160 E(TOP)= -3.090 LOCAL ORBITAL :E0_0002: E( 0)= -1.0100 E(BOTTOM)= -1.550 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 551LOs: 54 RKM= 7.99 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5710943 -3.5710943 -3.5626229 -3.5626229 -3.5591270 :EIG00006: -3.5572465 -3.1218962 -3.1218365 -3.1213822 -3.1213613 :EIG00011: -3.1209737 -3.1209737 -3.1209257 -3.1209257 -3.1202654 :EIG00016: -3.1202221 -0.6606649 -0.5692493 -0.0391220 0.0782194 :EIG00021: 0.0948825 0.0948825 0.1506899 0.1593587 0.1593587 :EIG00026: 0.2838878 0.2867515 0.3287439 0.3444279 0.3444279 :EIG00031: 0.3778069 0.4275932 0.5278378 0.5278378 0.5881910 :EIG00036: 0.7359280 0.7980178 0.8921369 0.8921369 0.9149962 :EIG00041: 1.2866259 1.3448979 1.3577436 1.3698445 1.3754638 :EIG00046: 1.3790206 1.3790206 1.4300605 1.4677041 1.4677041 :EIG00051: 1.5869349 1.5869349 1.6774002 1.7093593 1.8902042 :EIG00056: 1.9655218 ******************************************************** :KPT : NUMBER OF K-POINTS: 819 ------- FeSe.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00022: 22 0.082173 0.146921 2.00000000 :BAN00023: 23 0.100562 0.158001 2.00000000 :BAN00024: 24 0.121326 0.179361 2.00000000 :BAN00025: 25 0.156680 0.240169 2.00000000 :BAN00026: 26 0.201510 0.287686 2.00000000 :BAN00027: 27 0.222533 0.300140 2.00000000 :BAN00028: 28 0.224695 0.328744 2.00000000 :BAN00029: 29 0.268377 0.358362 1.92538456 :BAN00030: 30 0.268377 0.358362 1.86080746 :BAN00031: 31 0.305847 0.453966 0.11786704 :BAN00032: 32 0.306112 0.455198 0.09594094 :BAN00033: 33 0.392498 0.527838 0.00000000 :BAN00034: 34 0.392498 0.527838 0.00000000 :BAN00035: 35 0.588191 0.851706 0.00000000 :BAN00036: 36 0.695045 0.862298 0.00000000 :BAN00037: 37 0.771336 0.970659 0.00000000 Energy to separate low and high energystates: -0.08912 :NLDA : NUMBER OF ELECTRONS = 60.000 :FLDA : F E R M I - ENERGY = 0.82903 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 60.000 :FER : F E R M I - ENERGY = 0.42226 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.045663 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3851 6.4396 6.1767 0.0345 2.1286 4.3110 0.0000 1.3611 1.2255 1.2387 2.3514 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0624 -0.6213 6.0476 -3.5342 0.0564 -0.6157 0.0065 -0.7518 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3226 0.0526 0.3921 0.1028 6.1203 0.2526 0.0281 0.1455 :VZZ001: EFG INSIDE SPHERE 1 = 0.497260 UP TO R = 2.38000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.646631 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.4031 2.187110.0434 0.0107 0.7445 1.4426 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: 1.2991 -0.5904 0.0147 -0.6850 9.9819 -3.1211 0.0002 -2.7265 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.1040 0.0796 2.1724 0.0998 0.0615 0.2126 0.0105 0.2513 :VZZ002: EFG INSIDE SPHERE 2 = -4.205737 UP TO R = 2.11000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 60.000000 :SUM : SUM OF EIGENVALUES = -103.132268556 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 76.9801229872 = 26.1522067056 sum_i Sigma_oo(i)*n(i)/2= 81.7801184643 *n/2= 81.7729226279 :EORB -0.704528614244 ------- FeSe.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.460495291 Ry :2S 001: 2S -59.385427934 Ry :2PP001: 2P* -51.087506744 Ry :2P 001: 2P -50.170096276 Ry :3S 001: 3S -6.057318385 Ry 2.ATOM Se 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 1416.690 0.000 0.000 -1416.690 :1S 002: 1S -918.025183114 Ry :2S 002: 2S -117.290953670 Ry :2PP002: 2P* -105.138521625 Ry :2P 002: 2P -102.069143887 Ry :3S 002: 3S -14.904346747 Ry :3PP002: 3P* -10.749051514 Ry :3P 002: 3P -10.317504639 Ry ------- FeSe.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.823259 0.000000 14883.054022 14888.877282 :RTO002: 2 54.268761 0.000000 39112.289753 39166.558513 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 6.6153705 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0447300 :NTO002: TOTAL CHARGE IN SPHERE 2 = 31.6462331 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 120.00000 119.99730 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 6.6175120 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0450951 :OTO002: TOTAL CHARGE IN SPHERE 2 = 31.6461489 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 120.00000 120.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0002759 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0001131 :DIS : CHARGE DISTANCE ( 0.0002759 for atom 1 spin 1) 0.0001945 :BIG check (qbig,qrms,qtot) 0.920D-04 0.149D-03 0.195D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 8.77590 DISTAN 0.0000761 :CHARG: CLM CHARGE TOTAL 3.20594 DISTAN 0.0001140 :REDuction and DMIX in Broyd: 1.0996 0.2000 :INFO : Dynamic rescale 0.429D+01 :INFO : Number of Memory Steps 8 Skipping 400 :INFO : Reduction 0.9412 Expected 0.2590 Next 0.2726 All 0.9383 :INFO : Bounds 0.508D-01 0.200D+00 0.367D+00 0.508D-01 :DIRM : MEMORY 8/8 RESCALE 4.291 RED 0.941 PRED 0.259 NEXT 0.273 :INFO : DMIXM and Projections 0.508D-01 0.273D+00 :DIRP : |BROYD|= 0.171D-03 |PRATT|= 0.955D-04 ANGLE= 52.3 DEGREES :DIRB : |BROYD|= 0.607D-03 |PRATT|= 0.357D-03 ANGLE= 36.4 DEGREES MSEC1 MIXING SCHEME WITH 0.051 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 6.6175278 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0450991 :CTO002: TOTAL CHARGE IN SPHERE 2 = 31.6461370 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 120.00000 120.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14812.658651 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 369.177 0.000 0.000 369.177 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 0.000 369.177 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 369.177000000 partial forces ------- FeSe.scf0 -------- --------- :ITE925:925. ITERATION --------- :NATO : 2 INDEPENDEND AND 4 TOTAL ATOMS IN UNITCELL SUBSTANCE: FeSe LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.12881 7.12881 10.43450 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 530.28024 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 80 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.31330E+00 :EFG001: EFG = 0.45431 *10**21 V / m**2 V20 TOT/SRF= 0.39344 -0.05127 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.22716 0.00000 0.00000 -0.22716 0.00000 0.00000 0.00000 -0.22716 0.00000 0.00000 -0.22716 0.00000 0.00000 0.00000 0.45431 0.00000 0.00000 0.45431 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 Se VCOUL-ZERO = 0.13069E+00 :EFG002: EFG = -4.14113 *10**21 V / m**2 V20 TOT/SRF= -3.58633 0.01018 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 2.07057 0.00000 0.00000 2.07057 0.00000 0.00000 0.00000 2.07057 0.00000 0.00000 2.07057 0.00000 0.00000 0.00000 -4.14113 0.00000 0.00000 -4.14113 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 1786.318 0.000 0.000 1786.318 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.5510593E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.5510593E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4445672E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4445672E-03 :DEN : DENSITY INTEGRALS = -6223.972354 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.65937 0.65236 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.42718 -0.65937 -0.76781 v5,v5c,v5x 0.17311 0.65236 -0.47925 :VZERY:v0,v0c,v0x -0.69292 0.00000 -0.69292 v5,v5c,v5x -0.69292 0.00000 -0.69292 :VZERX:v0,v0c,v0x 0.07549 0.75344 -0.67795 v5,v5c,v5x 0.07549 0.75344 -0.67795 ------- FeSe.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5675 E(BOTTOM)= -3.605 E(TOP)= -3.530 LOCAL ORBITAL :E2_0001: E( 2)= 0.2400 E(BOTTOM)= -0.010 E(TOP)= 0.490 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Se :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= 0.3000 APW+lo :E2_0002: E( 2)= -3.1250 E(BOTTOM)= -3.160 E(TOP)= -3.090 LOCAL ORBITAL :E0_0002: E( 0)= -1.0100 E(BOTTOM)= -1.550 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 551LOs: 54 RKM= 7.99 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5711040 -3.5711040 -3.5626326 -3.5626326 -3.5591309 :EIG00006: -3.5572504 -3.1218981 -3.1218384 -3.1213843 -3.1213634 :EIG00011: -3.1209755 -3.1209755 -3.1209274 -3.1209274 -3.1202671 :EIG00016: -3.1202238 -0.6606683 -0.5692530 -0.0391241 0.0782133 :EIG00021: 0.0948783 0.0948783 0.1506809 0.1593553 0.1593553 :EIG00026: 0.2838835 0.2867482 0.3287341 0.3444235 0.3444235 :EIG00031: 0.3777967 0.4275930 0.5278346 0.5278346 0.5881892 :EIG00036: 0.7359239 0.7980149 0.8921349 0.8921349 0.9149947 :EIG00041: 1.2866245 1.3448959 1.3577418 1.3698434 1.3754633 :EIG00046: 1.3790180 1.3790180 1.4300592 1.4677039 1.4677039 :EIG00051: 1.5869352 1.5869352 1.6774044 1.7093575 1.8902066 :EIG00056: 1.9655194 ******************************************************** :KPT : NUMBER OF K-POINTS: 819 ------- FeSe.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00022: 22 0.082169 0.146917 2.00000000 :BAN00023: 23 0.100557 0.157992 2.00000000 :BAN00024: 24 0.121321 0.179357 2.00000000 :BAN00025: 25 0.156671 0.240161 2.00000000 :BAN00026: 26 0.201504 0.287681 2.00000000 :BAN00027: 27 0.222526 0.300138 2.00000000 :BAN00028: 28 0.224691 0.328734 2.00000000 :BAN00029: 29 0.268371 0.358357 1.92537876 :BAN00030: 30 0.268371 0.358357 1.86081357 :BAN00031: 31 0.305842 0.453962 0.11786626 :BAN00032: 32 0.306107 0.455194 0.09594186 :BAN00033: 33 0.392491 0.527835 0.00000000 :BAN00034: 34 0.392491 0.527835 0.00000000 :BAN00035: 35 0.588189 0.851703 0.00000000 :BAN00036: 36 0.695044 0.862297 0.00000000 :BAN00037: 37 0.771334 0.970657 0.00000000 Energy to separate low and high energystates: -0.08912 :NLDA : NUMBER OF ELECTRONS = 60.000 :FLDA : F E R M I - ENERGY = 0.82902 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 60.000 :FER : F E R M I - ENERGY = 0.42225 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.045692 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3851 6.4396 6.1767 0.0345 2.1286 4.3110 0.0000 1.3611 1.2255 1.2388 2.3514 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0624 -0.6213 6.0476 -3.5342 0.0564 -0.6157 0.0065 -0.7518 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3226 0.0526 0.3921 0.1027 6.1203 0.2526 0.0281 0.1455 :VZZ001: EFG INSIDE SPHERE 1 = 0.498868 UP TO R = 2.38000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.646623 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.4031 2.187110.0434 0.0107 0.7445 1.4426 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: 1.2991 -0.5904 0.0147 -0.6850 9.9819 -3.1211 0.0002 -2.7265 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.1040 0.0796 2.1724 0.0998 0.0615 0.2126 0.0105 0.2513 :VZZ002: EFG INSIDE SPHERE 2 = -4.205312 UP TO R = 2.11000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 60.000000 :SUM : SUM OF EIGENVALUES = -103.132526463 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 76.9801229872 = 26.1522067056 sum_i Sigma_oo(i)*n(i)/2= 81.7801184643 *n/2= 81.7729226279 :EORB -0.704528614244 ------- FeSe.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.460501296 Ry :2S 001: 2S -59.385436461 Ry :2PP001: 2P* -51.087514954 Ry :2P 001: 2P -50.170104513 Ry :3S 001: 3S -6.057326375 Ry 2.ATOM Se 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 1416.976 0.000 0.000 -1416.976 :1S 002: 1S -918.025173302 Ry :2S 002: 2S -117.290947131 Ry :2PP002: 2P* -105.138514420 Ry :2P 002: 2P -102.069136774 Ry :3S 002: 3S -14.904348607 Ry :3PP002: 3P* -10.749053350 Ry :3P 002: 3P -10.317506606 Ry ------- FeSe.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.823271 0.000000 14883.054179 14888.877449 :RTO002: 2 54.268894 0.000000 39112.289396 39166.558290 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 6.6153288 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0447585 :NTO002: TOTAL CHARGE IN SPHERE 2 = 31.6462254 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 120.00000 119.99730 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 6.6175278 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0450991 :OTO002: TOTAL CHARGE IN SPHERE 2 = 31.6461370 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 120.00000 120.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0002501 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0001115 :DIS : CHARGE DISTANCE ( 0.0002501 for atom 1 spin 1) 0.0001808 :BIG check (qbig,qrms,qtot) 0.834D-04 0.137D-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 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 8.77595 DISTAN 0.0000713 :CHARG: CLM CHARGE TOTAL 3.20594 DISTAN 0.0001032 :REDuction and DMIX in Broyd: 1.0996 0.2000 :INFO : Dynamic rescale 0.419D+01 :INFO : Number of Memory Steps 8 Skipping 401 :INFO : Reduction 0.9213 Expected 0.2726 Next 0.2966 All 0.9077 :INFO : Bounds 0.560D-01 0.200D+00 0.337D+00 0.560D-01 :DIRM : MEMORY 8/8 RESCALE 4.187 RED 0.921 PRED 0.273 NEXT 0.297 :INFO : DMIXM and Projections 0.560D-01 0.297D+00 :DIRP : |BROYD|= 0.126D-03 |PRATT|= 0.962D-04 ANGLE= 56.9 DEGREES :DIRB : |BROYD|= 0.535D-03 |PRATT|= 0.356D-03 ANGLE= 32.6 DEGREES MSEC1 MIXING SCHEME WITH 0.056 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 6.6175261 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0450987 :CTO002: TOTAL CHARGE IN SPHERE 2 = 31.6461383 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 120.00000 120.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14812.658656 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 369.342 0.000 0.000 369.342 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 0.000 369.342 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 369.342000000 partial forces ------- FeSe.scf0 -------- --------- :ITE926:926. ITERATION --------- :NATO : 2 INDEPENDEND AND 4 TOTAL ATOMS IN UNITCELL SUBSTANCE: FeSe LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.12881 7.12881 10.43450 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 530.28024 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 80 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.31329E+00 :EFG001: EFG = 0.45238 *10**21 V / m**2 V20 TOT/SRF= 0.39178 -0.05127 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.22619 0.00000 0.00000 -0.22619 0.00000 0.00000 0.00000 -0.22619 0.00000 0.00000 -0.22619 0.00000 0.00000 0.00000 0.45238 0.00000 0.00000 0.45238 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 Se VCOUL-ZERO = 0.13069E+00 :EFG002: EFG = -4.14080 *10**21 V / m**2 V20 TOT/SRF= -3.58604 0.01019 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 2.07040 0.00000 0.00000 2.07040 0.00000 0.00000 0.00000 2.07040 0.00000 0.00000 2.07040 0.00000 0.00000 0.00000 -4.14080 0.00000 0.00000 -4.14080 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 1786.396 0.000 0.000 1786.396 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.5510720E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.5510720E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4445647E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4445647E-03 :DEN : DENSITY INTEGRALS = -6223.972074 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.65938 0.65237 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.42719 -0.65938 -0.76781 v5,v5c,v5x 0.17312 0.65237 -0.47925 :VZERY:v0,v0c,v0x -0.69292 0.00000 -0.69292 v5,v5c,v5x -0.69292 0.00000 -0.69292 :VZERX:v0,v0c,v0x 0.07549 0.75344 -0.67795 v5,v5c,v5x 0.07549 0.75344 -0.67795 ------- FeSe.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5675 E(BOTTOM)= -3.605 E(TOP)= -3.530 LOCAL ORBITAL :E2_0001: E( 2)= 0.2400 E(BOTTOM)= -0.010 E(TOP)= 0.490 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Se :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= 0.3000 APW+lo :E2_0002: E( 2)= -3.1250 E(BOTTOM)= -3.160 E(TOP)= -3.090 LOCAL ORBITAL :E0_0002: E( 0)= -1.0100 E(BOTTOM)= -1.550 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 551LOs: 54 RKM= 7.99 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5711126 -3.5711126 -3.5626413 -3.5626413 -3.5591344 :EIG00006: -3.5572539 -3.1218967 -3.1218370 -3.1213828 -3.1213619 :EIG00011: -3.1209741 -3.1209741 -3.1209260 -3.1209260 -3.1202657 :EIG00016: -3.1202224 -0.6606691 -0.5692537 -0.0391253 0.0782085 :EIG00021: 0.0948754 0.0948754 0.1506732 0.1593536 0.1593536 :EIG00026: 0.2838791 0.2867448 0.3287253 0.3444196 0.3444196 :EIG00031: 0.3777878 0.4275928 0.5278328 0.5278328 0.5881881 :EIG00036: 0.7359200 0.7980132 0.8921334 0.8921334 0.9149938 :EIG00041: 1.2866239 1.3448951 1.3577409 1.3698428 1.3754625 :EIG00046: 1.3790157 1.3790157 1.4300587 1.4677039 1.4677039 :EIG00051: 1.5869355 1.5869355 1.6774045 1.7093563 1.8902062 :EIG00056: 1.9655170 ******************************************************** :KPT : NUMBER OF K-POINTS: 819 ------- FeSe.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00022: 22 0.082166 0.146915 2.00000000 :BAN00023: 23 0.100553 0.157985 2.00000000 :BAN00024: 24 0.121318 0.179355 2.00000000 :BAN00025: 25 0.156664 0.240155 2.00000000 :BAN00026: 26 0.201499 0.287677 2.00000000 :BAN00027: 27 0.222521 0.300135 2.00000000 :BAN00028: 28 0.224687 0.328725 2.00000000 :BAN00029: 29 0.268365 0.358354 1.92537364 :BAN00030: 30 0.268365 0.358354 1.86081877 :BAN00031: 31 0.305837 0.453959 0.11786522 :BAN00032: 32 0.306102 0.455191 0.09594237 :BAN00033: 33 0.392486 0.527833 0.00000000 :BAN00034: 34 0.392486 0.527833 0.00000000 :BAN00035: 35 0.588188 0.851701 0.00000000 :BAN00036: 36 0.695043 0.862296 0.00000000 :BAN00037: 37 0.771333 0.970654 0.00000000 Energy to separate low and high energystates: -0.08913 :NLDA : NUMBER OF ELECTRONS = 60.000 :FLDA : F E R M I - ENERGY = 0.82902 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 60.000 :FER : F E R M I - ENERGY = 0.42225 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.045723 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3851 6.4396 6.1768 0.0345 2.1286 4.3110 0.0000 1.3611 1.2255 1.2388 2.3514 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0624 -0.6213 6.0476 -3.5342 0.0564 -0.6157 0.0065 -0.7518 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3226 0.0526 0.3921 0.1027 6.1203 0.2526 0.0281 0.1455 :VZZ001: EFG INSIDE SPHERE 1 = 0.500394 UP TO R = 2.38000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.646607 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.4031 2.187110.0434 0.0107 0.7445 1.4426 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: 1.2991 -0.5904 0.0147 -0.6850 9.9819 -3.1211 0.0002 -2.7265 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.1040 0.0796 2.1724 0.0998 0.0615 0.2126 0.0105 0.2513 :VZZ002: EFG INSIDE SPHERE 2 = -4.205127 UP TO R = 2.11000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 60.000000 :SUM : SUM OF EIGENVALUES = -103.132674805 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 76.9801229872 = 26.1522067056 sum_i Sigma_oo(i)*n(i)/2= 81.7801184643 *n/2= 81.7729226279 :EORB -0.704528614244 ------- FeSe.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.460513671 Ry :2S 001: 2S -59.385447401 Ry :2PP001: 2P* -51.087526125 Ry :2P 001: 2P -50.170115662 Ry :3S 001: 3S -6.057333490 Ry 2.ATOM Se 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 1416.997 0.000 0.000 -1416.997 :1S 002: 1S -918.025167374 Ry :2S 002: 2S -117.290943003 Ry :2PP002: 2P* -105.138509989 Ry :2P 002: 2P -102.069132384 Ry :3S 002: 3S -14.904347120 Ry :3PP002: 3P* -10.749051853 Ry :3P 002: 3P -10.317505146 Ry ------- FeSe.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.823292 0.000000 14883.054513 14888.877805 :RTO002: 2 54.268909 0.000000 39112.289340 39166.558249 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 6.6152972 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0447901 :NTO002: TOTAL CHARGE IN SPHERE 2 = 31.6462096 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 120.00000 119.99730 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 6.6175261 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0450987 :OTO002: TOTAL CHARGE IN SPHERE 2 = 31.6461383 :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 = 0.0000968 :DIS : CHARGE DISTANCE ( 0.0002230 for atom 1 spin 1) 0.0001599 :BIG check (qbig,qrms,qtot) 0.743D-04 0.122D-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 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 8.77596 DISTAN 0.0000681 :CHARG: CLM CHARGE TOTAL 3.20594 DISTAN 0.0000929 :REDuction and DMIX in Broyd: 1.0997 0.2000 :INFO : Dynamic rescale 0.408D+01 :INFO : Number of Memory Steps 8 Skipping 402 :INFO : Reduction 0.9283 Expected 0.2966 Next 0.3062 All 0.9038 :INFO : Bounds 0.620D-01 0.200D+00 0.327D+00 0.620D-01 :DIRM : MEMORY 8/8 RESCALE 4.085 RED 0.928 PRED 0.297 NEXT 0.306 :INFO : DMIXM and Projections 0.620D-01 0.306D+00 :DIRP : |BROYD|= 0.178D-03 |PRATT|= 0.993D-04 ANGLE= 54.1 DEGREES :DIRB : |BROYD|= 0.762D-03 |PRATT|= 0.355D-03 ANGLE= 33.9 DEGREES MSEC1 MIXING SCHEME WITH 0.062 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 6.6175398 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0450862 :CTO002: TOTAL CHARGE IN SPHERE 2 = 31.6461439 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 120.00000 120.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14812.658663 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 369.399 0.000 0.000 369.399 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 369.399 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 369.399000000 partial forces ------- FeSe.scf0 -------- --------- :ITE927:927. ITERATION --------- :NATO : 2 INDEPENDEND AND 4 TOTAL ATOMS IN UNITCELL SUBSTANCE: FeSe LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.12881 7.12881 10.43450 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 530.28024 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 80 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.31328E+00 :EFG001: EFG = 0.45085 *10**21 V / m**2 V20 TOT/SRF= 0.39044 -0.05128 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.22542 0.00000 0.00000 -0.22542 0.00000 0.00000 0.00000 -0.22542 0.00000 0.00000 -0.22542 0.00000 0.00000 0.00000 0.45085 0.00000 0.00000 0.45085 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 Se VCOUL-ZERO = 0.13069E+00 :EFG002: EFG = -4.14148 *10**21 V / m**2 V20 TOT/SRF= -3.58662 0.01019 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 2.07074 0.00000 0.00000 2.07074 0.00000 0.00000 0.00000 2.07074 0.00000 0.00000 2.07074 0.00000 0.00000 0.00000 -4.14148 0.00000 0.00000 -4.14148 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 1786.466 0.000 0.000 1786.466 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.5511255E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.5511255E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4445575E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4445575E-03 :DEN : DENSITY INTEGRALS = -6223.971766 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.65940 0.65238 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.42721 -0.65940 -0.76781 v5,v5c,v5x 0.17312 0.65238 -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 0.07549 0.75344 -0.67795 v5,v5c,v5x 0.07549 0.75344 -0.67795 ------- FeSe.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5675 E(BOTTOM)= -3.605 E(TOP)= -3.530 LOCAL ORBITAL :E2_0001: E( 2)= 0.2400 E(BOTTOM)= -0.010 E(TOP)= 0.490 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Se :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= 0.3000 APW+lo :E2_0002: E( 2)= -3.1250 E(BOTTOM)= -3.160 E(TOP)= -3.090 LOCAL ORBITAL :E0_0002: E( 0)= -1.0100 E(BOTTOM)= -1.550 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 551LOs: 54 RKM= 7.99 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5711230 -3.5711230 -3.5626517 -3.5626517 -3.5591394 :EIG00006: -3.5572589 -3.1218941 -3.1218345 -3.1213802 -3.1213593 :EIG00011: -3.1209717 -3.1209717 -3.1209236 -3.1209236 -3.1202634 :EIG00016: -3.1202200 -0.6606695 -0.5692537 -0.0391274 0.0782017 :EIG00021: 0.0948719 0.0948719 0.1506627 0.1593521 0.1593521 :EIG00026: 0.2838735 0.2867407 0.3287140 0.3444148 0.3444148 :EIG00031: 0.3777769 0.4275934 0.5278317 0.5278317 0.5881870 :EIG00036: 0.7359152 0.7980119 0.8921312 0.8921312 0.9149945 :EIG00041: 1.2866243 1.3448958 1.3577404 1.3698439 1.3754620 :EIG00046: 1.3790123 1.3790123 1.4300592 1.4677055 1.4677055 :EIG00051: 1.5869371 1.5869371 1.6774044 1.7093553 1.8902051 :EIG00056: 1.9655148 ******************************************************** :KPT : NUMBER OF K-POINTS: 819 ------- FeSe.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00022: 22 0.082163 0.146912 2.00000000 :BAN00023: 23 0.100548 0.157974 2.00000000 :BAN00024: 24 0.121314 0.179352 2.00000000 :BAN00025: 25 0.156654 0.240146 2.00000000 :BAN00026: 26 0.201492 0.287671 2.00000000 :BAN00027: 27 0.222513 0.300132 2.00000000 :BAN00028: 28 0.224681 0.328714 2.00000000 :BAN00029: 29 0.268357 0.358349 1.92536762 :BAN00030: 30 0.268357 0.358349 1.86082732 :BAN00031: 31 0.305831 0.453956 0.11786272 :BAN00032: 32 0.306096 0.455188 0.09594235 :BAN00033: 33 0.392478 0.527832 0.00000000 :BAN00034: 34 0.392478 0.527832 0.00000000 :BAN00035: 35 0.588187 0.851699 0.00000000 :BAN00036: 36 0.695042 0.862296 0.00000000 :BAN00037: 37 0.771332 0.970652 0.00000000 Energy to separate low and high energystates: -0.08913 :NLDA : NUMBER OF ELECTRONS = 60.000 :FLDA : F E R M I - ENERGY = 0.82901 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 60.000 :FER : F E R M I - ENERGY = 0.42224 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.045771 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3851 6.4396 6.1768 0.0345 2.1286 4.3110 0.0000 1.3611 1.2256 1.2388 2.3514 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0624 -0.6213 6.0476 -3.5342 0.0564 -0.6157 0.0065 -0.7518 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3227 0.0526 0.3921 0.1027 6.1204 0.2526 0.0281 0.1455 :VZZ001: EFG INSIDE SPHERE 1 = 0.501978 UP TO R = 2.38000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.646582 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.4031 2.187110.0434 0.0107 0.7445 1.4426 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: 1.2991 -0.5904 0.0147 -0.6850 9.9819 -3.1211 0.0002 -2.7266 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.1040 0.0796 2.1724 0.0998 0.0615 0.2126 0.0105 0.2513 :VZZ002: EFG INSIDE SPHERE 2 = -4.205021 UP TO R = 2.11000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 60.000000 :SUM : SUM OF EIGENVALUES = -103.132843899 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 76.9801229872 = 26.1522067056 sum_i Sigma_oo(i)*n(i)/2= 81.7801184643 *n/2= 81.7729226279 :EORB -0.704528614244 ------- FeSe.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.460528628 Ry :2S 001: 2S -59.385459119 Ry :2PP001: 2P* -51.087538298 Ry :2P 001: 2P -50.170127794 Ry :3S 001: 3S -6.057342073 Ry 2.ATOM Se 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 1416.994 0.000 0.000 -1416.994 :1S 002: 1S -918.025161019 Ry :2S 002: 2S -117.290938688 Ry :2PP002: 2P* -105.138505361 Ry :2P 002: 2P -102.069127801 Ry :3S 002: 3S -14.904344646 Ry :3PP002: 3P* -10.749049356 Ry :3P 002: 3P -10.317502663 Ry ------- FeSe.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.823343 0.000000 14883.055015 14888.878357 :RTO002: 2 54.268935 0.000000 39112.289336 39166.558271 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 6.6152518 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0448380 :NTO002: TOTAL CHARGE IN SPHERE 2 = 31.6461844 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 120.00000 119.99730 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 6.6175398 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0450862 :OTO002: TOTAL CHARGE IN SPHERE 2 = 31.6461439 :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 = 0.0000709 :DIS : CHARGE DISTANCE ( 0.0001816 for atom 1 spin 1) 0.0001263 :BIG check (qbig,qrms,qtot) 0.605D-04 0.975D-04 0.126D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 8.77596 DISTAN 0.0000634 :CHARG: CLM CHARGE TOTAL 3.20593 DISTAN 0.0000788 :REDuction and DMIX in Broyd: 1.0997 0.2000 :INFO : Dynamic rescale 0.397D+01 :INFO : Number of Memory Steps 8 Skipping 403 :INFO : Reduction 0.8903 Expected 0.3062 Next 0.2796 All 0.8553 :INFO : Bounds 0.724D-01 0.200D+00 0.358D+00 0.724D-01 :DIRM : MEMORY 8/8 RESCALE 3.965 RED 0.890 PRED 0.306 NEXT 0.280 :INFO : DMIXM and Projections 0.724D-01 0.280D+00 :DIRP : |BROYD|= 0.242D-03 |PRATT|= 0.105D-03 ANGLE= 21.7 DEGREES :DIRB : |BROYD|= 0.765D-03 |PRATT|= 0.354D-03 ANGLE= 42.7 DEGREES MSEC1 MIXING SCHEME WITH 0.072 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 6.6176104 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0450592 :CTO002: TOTAL CHARGE IN SPHERE 2 = 31.6461356 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 120.00000 120.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14812.658673 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 369.472 0.000 0.000 369.472 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 369.472 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 369.472000000 partial forces ------- FeSe.scf0 -------- --------- :ITE928:928. ITERATION --------- :NATO : 2 INDEPENDEND AND 4 TOTAL ATOMS IN UNITCELL SUBSTANCE: FeSe LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.12881 7.12881 10.43450 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 530.28024 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 80 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.31326E+00 :EFG001: EFG = 0.45188 *10**21 V / m**2 V20 TOT/SRF= 0.39134 -0.05136 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.22594 0.00000 0.00000 -0.22594 0.00000 0.00000 0.00000 -0.22594 0.00000 0.00000 -0.22594 0.00000 0.00000 0.00000 0.45188 0.00000 0.00000 0.45188 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 Se VCOUL-ZERO = 0.13069E+00 :EFG002: EFG = -4.14616 *10**21 V / m**2 V20 TOT/SRF= -3.59068 0.01021 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 2.07308 0.00000 0.00000 2.07308 0.00000 0.00000 0.00000 2.07308 0.00000 0.00000 2.07308 0.00000 0.00000 0.00000 -4.14616 0.00000 0.00000 -4.14616 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 1787.204 0.000 0.000 1787.204 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.5512692E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.5512692E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4445162E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4445162E-03 :DEN : DENSITY INTEGRALS = -6223.970955 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.65946 0.65241 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.42725 -0.65946 -0.76779 v5,v5c,v5x 0.17315 0.65241 -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 0.07549 0.75344 -0.67795 v5,v5c,v5x 0.07549 0.75344 -0.67795 ------- FeSe.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5675 E(BOTTOM)= -3.605 E(TOP)= -3.530 LOCAL ORBITAL :E2_0001: E( 2)= 0.2400 E(BOTTOM)= -0.010 E(TOP)= 0.490 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Se :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= 0.3000 APW+lo :E2_0002: E( 2)= -3.1250 E(BOTTOM)= -3.160 E(TOP)= -3.090 LOCAL ORBITAL :E0_0002: E( 0)= -1.0100 E(BOTTOM)= -1.550 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 551LOs: 54 RKM= 7.99 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5711353 -3.5711353 -3.5626639 -3.5626639 -3.5591463 :EIG00006: -3.5572658 -3.1219037 -3.1218440 -3.1213899 -3.1213690 :EIG00011: -3.1209806 -3.1209806 -3.1209325 -3.1209325 -3.1202719 :EIG00016: -3.1202286 -0.6606763 -0.5692604 -0.0391342 0.0781881 :EIG00021: 0.0948637 0.0948637 0.1506458 0.1593461 0.1593461 :EIG00026: 0.2838673 0.2867368 0.3286984 0.3444072 0.3444072 :EIG00031: 0.3777622 0.4275947 0.5278290 0.5278290 0.5881820 :EIG00036: 0.7359072 0.7980096 0.8921254 0.8921254 0.9149971 :EIG00041: 1.2866263 1.3448986 1.3577376 1.3698468 1.3754625 :EIG00046: 1.3790033 1.3790033 1.4300579 1.4677091 1.4677091 :EIG00051: 1.5869398 1.5869398 1.6774060 1.7093526 1.8902020 :EIG00056: 1.9655131 ******************************************************** :KPT : NUMBER OF K-POINTS: 819 ------- FeSe.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00022: 22 0.082156 0.146906 2.00000000 :BAN00023: 23 0.100537 0.157958 2.00000000 :BAN00024: 24 0.121304 0.179344 2.00000000 :BAN00025: 25 0.156637 0.240132 2.00000000 :BAN00026: 26 0.201481 0.287664 2.00000000 :BAN00027: 27 0.222499 0.300131 2.00000000 :BAN00028: 28 0.224670 0.328698 2.00000000 :BAN00029: 29 0.268346 0.358340 1.92536090 :BAN00030: 30 0.268346 0.358340 1.86084173 :BAN00031: 31 0.305821 0.453951 0.11785621 :BAN00032: 32 0.306086 0.455183 0.09594116 :BAN00033: 33 0.392468 0.527829 0.00000000 :BAN00034: 34 0.392468 0.527829 0.00000000 :BAN00035: 35 0.588182 0.851693 0.00000000 :BAN00036: 36 0.695042 0.862297 0.00000000 :BAN00037: 37 0.771332 0.970647 0.00000000 Energy to separate low and high energystates: -0.08913 :NLDA : NUMBER OF ELECTRONS = 60.000 :FLDA : F E R M I - ENERGY = 0.82900 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 60.000 :FER : F E R M I - ENERGY = 0.42223 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.045832 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3851 6.4396 6.1768 0.0345 2.1286 4.3111 0.0000 1.3611 1.2256 1.2388 2.3514 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0624 -0.6213 6.0476 -3.5342 0.0564 -0.6157 0.0065 -0.7518 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3227 0.0526 0.3921 0.1027 6.1204 0.2526 0.0281 0.1455 :VZZ001: EFG INSIDE SPHERE 1 = 0.503212 UP TO R = 2.38000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.646561 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.4031 2.187010.0434 0.0107 0.7444 1.4426 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: 1.2991 -0.5904 0.0147 -0.6850 9.9819 -3.1211 0.0002 -2.7266 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.1040 0.0796 2.1723 0.0998 0.0615 0.2126 0.0105 0.2512 :VZZ002: EFG INSIDE SPHERE 2 = -4.204471 UP TO R = 2.11000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 60.000000 :SUM : SUM OF EIGENVALUES = -103.133387997 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 76.9801229872 = 26.1522067056 sum_i Sigma_oo(i)*n(i)/2= 81.7801184643 *n/2= 81.7729226279 :EORB -0.704528614244 ------- FeSe.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.460526241 Ry :2S 001: 2S -59.385459167 Ry :2PP001: 2P* -51.087537935 Ry :2P 001: 2P -50.170127470 Ry :3S 001: 3S -6.057351849 Ry 2.ATOM Se 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 1417.413 0.000 0.000 -1417.413 :1S 002: 1S -918.025163399 Ry :2S 002: 2S -117.290944882 Ry :2PP002: 2P* -105.138510933 Ry :2P 002: 2P -102.069133458 Ry :3S 002: 3S -14.904354188 Ry :3PP002: 3P* -10.749058784 Ry :3P 002: 3P -10.317512082 Ry ------- FeSe.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.823444 0.000000 14883.055335 14888.878780 :RTO002: 2 54.269252 0.000000 39112.289193 39166.558445 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 6.6151735 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0448986 :NTO002: TOTAL CHARGE IN SPHERE 2 = 31.6461630 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 120.00000 119.99730 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 6.6176104 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0450592 :OTO002: TOTAL CHARGE IN SPHERE 2 = 31.6461356 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 120.00000 120.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0001514 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000496 :DIS : CHARGE DISTANCE ( 0.0001514 for atom 1 spin 1) 0.0001005 :BIG check (qbig,qrms,qtot) 0.505D-04 0.797D-04 0.101D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 8.77600 DISTAN 0.0000515 :CHARG: CLM CHARGE TOTAL 3.20593 DISTAN 0.0000675 :REDuction and DMIX in Broyd: 1.0998 0.2000 :INFO : Dynamic rescale 0.387D+01 :INFO : Number of Memory Steps 8 Skipping 404 :INFO : Reduction 0.8352 Expected 0.2796 Next 0.2164 All 0.8529 :INFO : Bounds 0.849D-01 0.200D+00 0.462D+00 0.849D-01 :DIRM : MEMORY 8/8 RESCALE 3.868 RED 0.835 PRED 0.280 NEXT 0.216 :INFO : DMIXM and Projections 0.849D-01 0.216D+00 :DIRP : |BROYD|= 0.340D-03 |PRATT|= 0.974D-04 ANGLE= 23.5 DEGREES :DIRB : |BROYD|= 0.767D-03 |PRATT|= 0.354D-03 ANGLE= 38.2 DEGREES MSEC1 MIXING SCHEME WITH 0.085 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 6.6176581 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0450661 :CTO002: TOTAL CHARGE IN SPHERE 2 = 31.6461049 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 120.00000 120.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14812.658685 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 369.791 0.000 0.000 369.791 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 0.000 369.791 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 369.791000000 partial forces ------- FeSe.scf0 -------- --------- :ITE929:929. ITERATION --------- :NATO : 2 INDEPENDEND AND 4 TOTAL ATOMS IN UNITCELL SUBSTANCE: FeSe LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.12881 7.12881 10.43450 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 530.28024 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 80 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.31324E+00 :EFG001: EFG = 0.44907 *10**21 V / m**2 V20 TOT/SRF= 0.38890 -0.05144 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.22453 0.00000 0.00000 -0.22453 0.00000 0.00000 0.00000 -0.22453 0.00000 0.00000 -0.22453 0.00000 0.00000 0.00000 0.44907 0.00000 0.00000 0.44907 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 Se VCOUL-ZERO = 0.13068E+00 :EFG002: EFG = -4.15295 *10**21 V / m**2 V20 TOT/SRF= -3.59656 0.01021 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 2.07647 0.00000 0.00000 2.07647 0.00000 0.00000 0.00000 2.07647 0.00000 0.00000 2.07647 0.00000 0.00000 0.00000 -4.15295 0.00000 0.00000 -4.15295 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 1788.448 0.000 0.000 1788.448 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.5513666E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.5513666E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4444285E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4444285E-03 :DEN : DENSITY INTEGRALS = -6223.969252 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.65951 0.65244 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.42729 -0.65951 -0.76778 v5,v5c,v5x 0.17317 0.65244 -0.47927 :VZERY:v0,v0c,v0x -0.69293 0.00000 -0.69293 v5,v5c,v5x -0.69293 0.00000 -0.69293 :VZERX:v0,v0c,v0x 0.07549 0.75343 -0.67794 v5,v5c,v5x 0.07549 0.75343 -0.67794 ------- FeSe.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5675 E(BOTTOM)= -3.605 E(TOP)= -3.530 LOCAL ORBITAL :E2_0001: E( 2)= 0.2400 E(BOTTOM)= -0.010 E(TOP)= 0.490 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Se :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= 0.3000 APW+lo :E2_0002: E( 2)= -3.1250 E(BOTTOM)= -3.160 E(TOP)= -3.090 LOCAL ORBITAL :E0_0002: E( 0)= -1.0100 E(BOTTOM)= -1.550 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 551LOs: 54 RKM= 7.99 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5711549 -3.5711549 -3.5626834 -3.5626834 -3.5591497 :EIG00006: -3.5572691 -3.1219291 -3.1218694 -3.1214154 -3.1213944 :EIG00011: -3.1210039 -3.1210039 -3.1209558 -3.1209558 -3.1202944 :EIG00016: -3.1202511 -0.6606927 -0.5692778 -0.0391452 0.0781673 :EIG00021: 0.0948497 0.0948497 0.1506209 0.1593323 0.1593323 :EIG00026: 0.2838610 0.2867327 0.3286744 0.3443969 0.3443969 :EIG00031: 0.3777392 0.4275920 0.5278203 0.5278203 0.5881706 :EIG00036: 0.7358926 0.7980032 0.8921144 0.8921144 0.9149944 :EIG00041: 1.2866252 1.3448976 1.3577290 1.3698432 1.3754601 :EIG00046: 1.3789884 1.3789884 1.4300489 1.4677074 1.4677074 :EIG00051: 1.5869383 1.5869383 1.6774071 1.7093448 1.8901957 :EIG00056: 1.9655063 ******************************************************** :KPT : NUMBER OF K-POINTS: 819 ------- FeSe.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00022: 22 0.082144 0.146891 2.00000000 :BAN00023: 23 0.100520 0.157934 2.00000000 :BAN00024: 24 0.121287 0.179329 2.00000000 :BAN00025: 25 0.156613 0.240112 2.00000000 :BAN00026: 26 0.201468 0.287658 2.00000000 :BAN00027: 27 0.222479 0.300129 2.00000000 :BAN00028: 28 0.224656 0.328674 2.00000000 :BAN00029: 29 0.268333 0.358329 1.92535067 :BAN00030: 30 0.268333 0.358329 1.86085840 :BAN00031: 31 0.305810 0.453941 0.11785467 :BAN00032: 32 0.306075 0.455174 0.09594717 :BAN00033: 33 0.392453 0.527820 0.00000000 :BAN00034: 34 0.392453 0.527820 0.00000000 :BAN00035: 35 0.588171 0.851680 0.00000000 :BAN00036: 36 0.695039 0.862293 0.00000000 :BAN00037: 37 0.771327 0.970636 0.00000000 Energy to separate low and high energystates: -0.08915 :NLDA : NUMBER OF ELECTRONS = 60.000 :FLDA : F E R M I - ENERGY = 0.82899 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 60.000 :FER : F E R M I - ENERGY = 0.42222 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.045877 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3851 6.4396 6.1769 0.0345 2.1286 4.3111 0.0000 1.3610 1.2257 1.2388 2.3513 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0624 -0.6213 6.0476 -3.5343 0.0564 -0.6158 0.0065 -0.7518 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3227 0.0526 0.3921 0.1027 6.1204 0.2526 0.0281 0.1455 :VZZ001: EFG INSIDE SPHERE 1 = 0.507563 UP TO R = 2.38000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.646560 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.4031 2.187010.0434 0.0107 0.7444 1.4426 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: 1.2991 -0.5904 0.0147 -0.6849 9.9819 -3.1211 0.0002 -2.7267 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.1040 0.0796 2.1723 0.0998 0.0615 0.2126 0.0105 0.2512 :VZZ002: EFG INSIDE SPHERE 2 = -4.203238 UP TO R = 2.11000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 60.000000 :SUM : SUM OF EIGENVALUES = -103.134440487 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 76.9801229872 = 26.1522067056 sum_i Sigma_oo(i)*n(i)/2= 81.7801184643 *n/2= 81.7729226279 :EORB -0.704528614244 ------- FeSe.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.460515581 Ry :2S 001: 2S -59.385459822 Ry :2PP001: 2P* -51.087537047 Ry :2P 001: 2P -50.170126720 Ry :3S 001: 3S -6.057365462 Ry 2.ATOM Se 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 1418.158 0.000 0.000 -1418.158 :1S 002: 1S -918.025170967 Ry :2S 002: 2S -117.290960299 Ry :2PP002: 2P* -105.138525015 Ry :2P 002: 2P -102.069147722 Ry :3S 002: 3S -14.904378810 Ry :3PP002: 3P* -10.749083216 Ry :3P 002: 3P -10.317536562 Ry ------- FeSe.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.823526 0.000000 14883.055593 14888.879120 :RTO002: 2 54.269815 0.000000 39112.288835 39166.558650 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 6.6150851 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0449434 :NTO002: TOTAL CHARGE IN SPHERE 2 = 31.6461624 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 120.00000 119.99730 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 6.6176581 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0450661 :OTO002: TOTAL CHARGE IN SPHERE 2 = 31.6461049 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 120.00000 120.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0001431 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000593 :DIS : CHARGE DISTANCE ( 0.0001431 for atom 1 spin 1) 0.0001012 :BIG check (qbig,qrms,qtot) 0.477D-04 0.774D-04 0.101D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 8.77603 DISTAN 0.0000363 :CHARG: CLM CHARGE TOTAL 3.20593 DISTAN 0.0000559 :REDuction and DMIX in Broyd: 1.0998 0.2000 :INFO : Dynamic rescale 0.381D+01 :INFO : Number of Memory Steps 8 Skipping 405 :INFO : Reduction 0.7687 Expected 0.2164 Next 0.1779 All 0.8189 :INFO : Bounds 0.104D+00 0.200D+00 0.562D+00 0.104D+00 :DIRM : MEMORY 8/8 RESCALE 3.810 RED 0.769 PRED 0.216 NEXT 0.178 :INFO : DMIXM and Projections 0.104D+00 0.178D+00 :DIRP : |BROYD|= 0.323D-03 |PRATT|= 0.827D-04 ANGLE= 28.0 DEGREES :DIRB : |BROYD|= 0.106D-02 |PRATT|= 0.353D-03 ANGLE= 27.9 DEGREES MSEC1 MIXING SCHEME WITH 0.104 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 6.6176562 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0450826 :CTO002: TOTAL CHARGE IN SPHERE 2 = 31.6460893 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 120.00000 120.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14812.658694 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 370.290 0.000 0.000 370.290 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 370.290 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 370.290000000 partial forces ------- FeSe.scf0 -------- --------- :ITE930:930. ITERATION --------- :NATO : 2 INDEPENDEND AND 4 TOTAL ATOMS IN UNITCELL SUBSTANCE: FeSe LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.12881 7.12881 10.43450 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 530.28024 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 80 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.31323E+00 :EFG001: EFG = 0.44249 *10**21 V / m**2 V20 TOT/SRF= 0.38321 -0.05147 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.22124 0.00000 0.00000 -0.22124 0.00000 0.00000 0.00000 -0.22124 0.00000 0.00000 -0.22124 0.00000 0.00000 0.00000 0.44249 0.00000 0.00000 0.44249 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 Se VCOUL-ZERO = 0.13067E+00 :EFG002: EFG = -4.15956 *10**21 V / m**2 V20 TOT/SRF= -3.60228 0.01020 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 2.07978 0.00000 0.00000 2.07978 0.00000 0.00000 0.00000 2.07978 0.00000 0.00000 2.07978 0.00000 0.00000 0.00000 -4.15956 0.00000 0.00000 -4.15956 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 1788.853 0.000 0.000 1788.853 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.5514445E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.5514445E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4443458E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4443458E-03 :DEN : DENSITY INTEGRALS = -6223.967955 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.65954 0.65245 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.42730 -0.65954 -0.76776 v5,v5c,v5x 0.17317 0.65245 -0.47928 :VZERY:v0,v0c,v0x -0.69293 0.00000 -0.69293 v5,v5c,v5x -0.69293 0.00000 -0.69293 :VZERX:v0,v0c,v0x 0.07548 0.75342 -0.67794 v5,v5c,v5x 0.07548 0.75342 -0.67794 ------- FeSe.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5675 E(BOTTOM)= -3.605 E(TOP)= -3.530 LOCAL ORBITAL :E2_0001: E( 2)= 0.2400 E(BOTTOM)= -0.010 E(TOP)= 0.490 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Se :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= 0.3000 APW+lo :E2_0002: E( 2)= -3.1250 E(BOTTOM)= -3.160 E(TOP)= -3.090 LOCAL ORBITAL :E0_0002: E( 0)= -1.0100 E(BOTTOM)= -1.550 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 551LOs: 54 RKM= 7.99 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5711777 -3.5711777 -3.5627063 -3.5627063 -3.5591498 :EIG00006: -3.5572692 -3.1219431 -3.1218834 -3.1214293 -3.1214084 :EIG00011: -3.1210157 -3.1210157 -3.1209676 -3.1209676 -3.1203056 :EIG00016: -3.1202622 -0.6607031 -0.5692887 -0.0391530 0.0781499 :EIG00021: 0.0948400 0.0948400 0.1505977 0.1593226 0.1593226 :EIG00026: 0.2838556 0.2867282 0.3286488 0.3443883 0.3443883 :EIG00031: 0.3777139 0.4275869 0.5278125 0.5278125 0.5881630 :EIG00036: 0.7358793 0.7979975 0.8921053 0.8921053 0.9149911 :EIG00041: 1.2866214 1.3448932 1.3577218 1.3698372 1.3754556 :EIG00046: 1.3789785 1.3789785 1.4300424 1.4677031 1.4677031 :EIG00051: 1.5869344 1.5869344 1.6774058 1.7093393 1.8901905 :EIG00056: 1.9654971 ******************************************************** :KPT : NUMBER OF K-POINTS: 819 ------- FeSe.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00022: 22 0.082134 0.146879 2.00000000 :BAN00023: 23 0.100505 0.157911 2.00000000 :BAN00024: 24 0.121275 0.179318 2.00000000 :BAN00025: 25 0.156590 0.240093 2.00000000 :BAN00026: 26 0.201456 0.287653 2.00000000 :BAN00027: 27 0.222463 0.300125 2.00000000 :BAN00028: 28 0.224647 0.328649 2.00000000 :BAN00029: 29 0.268321 0.358319 1.92533242 :BAN00030: 30 0.268321 0.358319 1.86086279 :BAN00031: 31 0.305801 0.453931 0.11785209 :BAN00032: 32 0.306066 0.455164 0.09595270 :BAN00033: 33 0.392439 0.527813 0.00000000 :BAN00034: 34 0.392439 0.527813 0.00000000 :BAN00035: 35 0.588163 0.851671 0.00000000 :BAN00036: 36 0.695034 0.862287 0.00000000 :BAN00037: 37 0.771320 0.970626 0.00000000 Energy to separate low and high energystates: -0.08915 :NLDA : NUMBER OF ELECTRONS = 60.000 :FLDA : F E R M I - ENERGY = 0.82898 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 60.000 :FER : F E R M I - ENERGY = 0.42220 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.045918 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3851 6.4396 6.1769 0.0345 2.1286 4.3111 0.0000 1.3610 1.2258 1.2389 2.3513 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0624 -0.6213 6.0476 -3.5343 0.0564 -0.6158 0.0065 -0.7518 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3227 0.0526 0.3921 0.1027 6.1205 0.2525 0.0281 0.1455 :VZZ001: EFG INSIDE SPHERE 1 = 0.514110 UP TO R = 2.38000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.646552 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.4031 2.187010.0434 0.0107 0.7444 1.4426 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: 1.2991 -0.5904 0.0147 -0.6849 9.9819 -3.1211 0.0002 -2.7268 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.1040 0.0796 2.1723 0.0998 0.0615 0.2125 0.0105 0.2512 :VZZ002: EFG INSIDE SPHERE 2 = -4.202343 UP TO R = 2.11000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 60.000000 :SUM : SUM OF EIGENVALUES = -103.135199741 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 76.9801229872 = 26.1522067056 sum_i Sigma_oo(i)*n(i)/2= 81.7801184643 *n/2= 81.7729226279 :EORB -0.704528614244 ------- FeSe.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.460521444 Ry :2S 001: 2S -59.385474093 Ry :2PP001: 2P* -51.087550314 Ry :2P 001: 2P -50.170140074 Ry :3S 001: 3S -6.057381024 Ry 2.ATOM Se 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 1418.392 0.000 0.000 -1418.392 :1S 002: 1S -918.025168083 Ry :2S 002: 2S -117.290964139 Ry :2PP002: 2P* -105.138527704 Ry :2P 002: 2P -102.069150568 Ry :3S 002: 3S -14.904391627 Ry :3PP002: 3P* -10.749095924 Ry :3P 002: 3P -10.317549358 Ry ------- FeSe.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.823556 0.000000 14883.056078 14888.879634 :RTO002: 2 54.270079 0.000000 39112.288603 39166.558682 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 6.6150191 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0449844 :NTO002: TOTAL CHARGE IN SPHERE 2 = 31.6461544 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 120.00000 119.99730 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 6.6176562 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0450826 :OTO002: TOTAL CHARGE IN SPHERE 2 = 31.6460893 :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 = 0.0000598 :DIS : CHARGE DISTANCE ( 0.0000997 for atom 1 spin 1) 0.0000798 :BIG check (qbig,qrms,qtot) 0.332D-04 0.581D-04 0.798D-04 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 8.77602 DISTAN 0.0000242 :CHARG: CLM CHARGE TOTAL 3.20593 DISTAN 0.0000356 :REDuction and DMIX in Broyd: 1.0998 0.2000 :INFO : Dynamic rescale 0.374D+01 :INFO : Number of Memory Steps 8 Skipping 406 :INFO : Reduction 0.6521 Expected 0.1779 Next 0.1574 All 0.6385 :INFO : Bounds 0.162D+00 0.200D+00 0.635D+00 0.162D+00 :DIRM : MEMORY 8/8 RESCALE 3.745 RED 0.652 PRED 0.178 NEXT 0.157 :INFO : DMIXM and Projections 0.162D+00 0.157D+00 :DIRP : |BROYD|= 0.250D-03 |PRATT|= 0.849D-04 ANGLE= 16.5 DEGREES :DIRB : |BROYD|= 0.939D-03 |PRATT|= 0.353D-03 ANGLE= 26.7 DEGREES MSEC1 MIXING SCHEME WITH 0.162 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 6.6176645 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0450677 :CTO002: TOTAL CHARGE IN SPHERE 2 = 31.6461001 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 120.00000 120.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14812.658701 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 370.461 0.000 0.000 370.461 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 370.461 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 370.461000000 partial forces ------- FeSe.scf0 -------- --------- :ITE931:931. ITERATION --------- :NATO : 2 INDEPENDEND AND 4 TOTAL ATOMS IN UNITCELL SUBSTANCE: FeSe LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.12881 7.12881 10.43450 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 530.28024 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 80 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.31323E+00 :EFG001: EFG = 0.43970 *10**21 V / m**2 V20 TOT/SRF= 0.38079 -0.05149 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.21985 0.00000 0.00000 -0.21985 0.00000 0.00000 0.00000 -0.21985 0.00000 0.00000 -0.21985 0.00000 0.00000 0.00000 0.43970 0.00000 0.00000 0.43970 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 Se VCOUL-ZERO = 0.13068E+00 :EFG002: EFG = -4.16581 *10**21 V / m**2 V20 TOT/SRF= -3.60769 0.01020 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 2.08290 0.00000 0.00000 2.08290 0.00000 0.00000 0.00000 2.08290 0.00000 0.00000 2.08290 0.00000 0.00000 0.00000 -4.16581 0.00000 0.00000 -4.16581 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 1788.257 0.000 0.000 1788.257 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.5516144E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.5516144E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4443034E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4443034E-03 :DEN : DENSITY INTEGRALS = -6223.968035 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.65956 0.65244 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.42731 -0.65956 -0.76775 v5,v5c,v5x 0.17317 0.65244 -0.47927 :VZERY:v0,v0c,v0x -0.69293 0.00000 -0.69293 v5,v5c,v5x -0.69293 0.00000 -0.69293 :VZERX:v0,v0c,v0x 0.07548 0.75342 -0.67794 v5,v5c,v5x 0.07548 0.75342 -0.67794 ------- FeSe.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5675 E(BOTTOM)= -3.605 E(TOP)= -3.530 LOCAL ORBITAL :E2_0001: E( 2)= 0.2400 E(BOTTOM)= -0.010 E(TOP)= 0.490 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Se :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= 0.3000 APW+lo :E2_0002: E( 2)= -3.1250 E(BOTTOM)= -3.160 E(TOP)= -3.090 LOCAL ORBITAL :E0_0002: E( 0)= -1.0100 E(BOTTOM)= -1.550 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 551LOs: 54 RKM= 7.99 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5711912 -3.5711912 -3.5627199 -3.5627199 -3.5591500 :EIG00006: -3.5572695 -3.1219359 -3.1218762 -3.1214221 -3.1214012 :EIG00011: -3.1210072 -3.1210072 -3.1209591 -3.1209591 -3.1202966 :EIG00016: -3.1202533 -0.6606998 -0.5692848 -0.0391546 0.0781438 :EIG00021: 0.0948404 0.0948404 0.1505875 0.1593243 0.1593243 :EIG00026: 0.2838538 0.2867256 0.3286353 0.3443856 0.3443856 :EIG00031: 0.3776998 0.4275839 0.5278115 0.5278115 0.5881654 :EIG00036: 0.7358768 0.7979970 0.8921032 0.8921032 0.9149943 :EIG00041: 1.2866190 1.3448896 1.3577218 1.3698371 1.3754533 :EIG00046: 1.3789796 1.3789796 1.4300464 1.4677028 1.4677028 :EIG00051: 1.5869323 1.5869323 1.6774060 1.7093416 1.8901917 :EIG00056: 1.9654930 ******************************************************** :KPT : NUMBER OF K-POINTS: 819 ------- FeSe.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00022: 22 0.082135 0.146879 2.00000000 :BAN00023: 23 0.100500 0.157901 2.00000000 :BAN00024: 24 0.121274 0.179320 2.00000000 :BAN00025: 25 0.156580 0.240085 2.00000000 :BAN00026: 26 0.201450 0.287651 2.00000000 :BAN00027: 27 0.222457 0.300122 2.00000000 :BAN00028: 28 0.224645 0.328635 2.00000000 :BAN00029: 29 0.268317 0.358317 1.92532190 :BAN00030: 30 0.268317 0.358317 1.86086665 :BAN00031: 31 0.305797 0.453927 0.11785407 :BAN00032: 32 0.306062 0.455160 0.09595737 :BAN00033: 33 0.392431 0.527811 0.00000000 :BAN00034: 34 0.392431 0.527811 0.00000000 :BAN00035: 35 0.588165 0.851673 0.00000000 :BAN00036: 36 0.695033 0.862285 0.00000000 :BAN00037: 37 0.771316 0.970623 0.00000000 Energy to separate low and high energystates: -0.08915 :NLDA : NUMBER OF ELECTRONS = 60.000 :FLDA : F E R M I - ENERGY = 0.82897 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 60.000 :FER : F E R M I - ENERGY = 0.42219 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.045953 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3851 6.4396 6.1770 0.0345 2.1286 4.3111 0.0000 1.3610 1.2258 1.2389 2.3512 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0624 -0.6213 6.0476 -3.5343 0.0564 -0.6158 0.0065 -0.7518 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3227 0.0526 0.3921 0.1027 6.1205 0.2525 0.0281 0.1455 :VZZ001: EFG INSIDE SPHERE 1 = 0.517971 UP TO R = 2.38000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.646531 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.4031 2.187010.0434 0.0107 0.7444 1.4426 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: 1.2991 -0.5904 0.0147 -0.6850 9.9819 -3.1211 0.0002 -2.7268 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.1040 0.0796 2.1723 0.0998 0.0615 0.2125 0.0105 0.2512 :VZZ002: EFG INSIDE SPHERE 2 = -4.202319 UP TO R = 2.11000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 60.000000 :SUM : SUM OF EIGENVALUES = -103.135206153 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 76.9801229872 = 26.1522067056 sum_i Sigma_oo(i)*n(i)/2= 81.7801184643 *n/2= 81.7729226279 :EORB -0.704528614244 ------- FeSe.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.460533751 Ry :2S 001: 2S -59.385488142 Ry :2PP001: 2P* -51.087564268 Ry :2P 001: 2P -50.170154035 Ry :3S 001: 3S -6.057390673 Ry 2.ATOM Se 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 1418.068 0.000 0.000 -1418.068 :1S 002: 1S -918.025154368 Ry :2S 002: 2S -117.290951527 Ry :2PP002: 2P* -105.138514835 Ry :2P 002: 2P -102.069137736 Ry :3S 002: 3S -14.904383369 Ry :3PP002: 3P* -10.749087691 Ry :3P 002: 3P -10.317541215 Ry ------- FeSe.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.823549 0.000000 14883.056374 14888.879924 :RTO002: 2 54.269930 0.000000 39112.288530 39166.558460 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 6.6149901 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0450201 :NTO002: TOTAL CHARGE IN SPHERE 2 = 31.6461331 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 120.00000 119.99730 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 6.6176645 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0450677 :OTO002: TOTAL CHARGE IN SPHERE 2 = 31.6461001 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 120.00000 120.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0000461 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000305 :DIS : CHARGE DISTANCE ( 0.0000461 for atom 1 spin 1) 0.0000383 :BIG check (qbig,qrms,qtot) 0.154D-04 0.276D-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 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 8.77604 DISTAN 0.0000129 :CHARG: CLM CHARGE TOTAL 3.20593 DISTAN 0.0000158 :REDuction and DMIX in Broyd: 1.0999 0.2000 :INFO : Dynamic rescale 0.379D+01 :INFO : Number of Memory Steps 8 Skipping 407 :INFO : Reduction 0.4903 Expected 0.1574 Next 0.2271 All 0.4504 :INFO : Bounds 0.325D+00 0.200D+00 0.440D+00 0.200D+00 :DIRM : MEMORY 8/8 RESCALE 3.785 RED 0.490 PRED 0.157 NEXT 0.227 :INFO : DMIXM and Projections 0.200D+00 0.227D+00 :DIRP : |BROYD|= 0.229D-03 |PRATT|= 0.562D-04 ANGLE= 16.6 DEGREES :DIRB : |BROYD|= 0.752D-03 |PRATT|= 0.196D-03 ANGLE= 28.5 DEGREES MSEC1 MIXING SCHEME WITH 0.200 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 6.6176802 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0450521 :CTO002: TOTAL CHARGE IN SPHERE 2 = 31.6461078 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 120.00000 120.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14812.658708 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 370.189 0.000 0.000 370.189 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 0.000 370.189 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 370.189000000 partial forces ------- FeSe.scf0 -------- --------- :ITE932:932. ITERATION --------- :NATO : 2 INDEPENDEND AND 4 TOTAL ATOMS IN UNITCELL SUBSTANCE: FeSe LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.12881 7.12881 10.43450 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 530.28024 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 80 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.31323E+00 :EFG001: EFG = 0.43832 *10**21 V / m**2 V20 TOT/SRF= 0.37959 -0.05152 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.21916 0.00000 0.00000 -0.21916 0.00000 0.00000 0.00000 -0.21916 0.00000 0.00000 -0.21916 0.00000 0.00000 0.00000 0.43832 0.00000 0.00000 0.43832 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 Se VCOUL-ZERO = 0.13068E+00 :EFG002: EFG = -4.17152 *10**21 V / m**2 V20 TOT/SRF= -3.61264 0.01020 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 2.08576 0.00000 0.00000 2.08576 0.00000 0.00000 0.00000 2.08576 0.00000 0.00000 2.08576 0.00000 0.00000 0.00000 -4.17152 0.00000 0.00000 -4.17152 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 1787.996 0.000 0.000 1787.996 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.5517836E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.5517836E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4442677E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4442677E-03 :DEN : DENSITY INTEGRALS = -6223.967885 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.65958 0.65244 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.42732 -0.65958 -0.76774 v5,v5c,v5x 0.17316 0.65244 -0.47927 :VZERY:v0,v0c,v0x -0.69293 0.00000 -0.69293 v5,v5c,v5x -0.69293 0.00000 -0.69293 :VZERX:v0,v0c,v0x 0.07548 0.75342 -0.67794 v5,v5c,v5x 0.07548 0.75342 -0.67794 ------- FeSe.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5675 E(BOTTOM)= -3.605 E(TOP)= -3.530 LOCAL ORBITAL :E2_0001: E( 2)= 0.2400 E(BOTTOM)= -0.010 E(TOP)= 0.490 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Se :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= 0.3000 APW+lo :E2_0002: E( 2)= -3.1250 E(BOTTOM)= -3.160 E(TOP)= -3.090 LOCAL ORBITAL :E0_0002: E( 0)= -1.0100 E(BOTTOM)= -1.550 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 551LOs: 54 RKM= 7.99 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5712039 -3.5712039 -3.5627327 -3.5627327 -3.5591532 :EIG00006: -3.5572726 -3.1219320 -3.1218723 -3.1214182 -3.1213973 :EIG00011: -3.1210020 -3.1210020 -3.1209539 -3.1209539 -3.1202910 :EIG00016: -3.1202477 -0.6606978 -0.5692824 -0.0391568 0.0781372 :EIG00021: 0.0948391 0.0948391 0.1505769 0.1593246 0.1593246 :EIG00026: 0.2838505 0.2867223 0.3286223 0.3443816 0.3443816 :EIG00031: 0.3776864 0.4275821 0.5278099 0.5278099 0.5881666 :EIG00036: 0.7358739 0.7979957 0.8921010 0.8921010 0.9149969 :EIG00041: 1.2866176 1.3448869 1.3577216 1.3698375 1.3754518 :EIG00046: 1.3789790 1.3789790 1.4300493 1.4677031 1.4677031 :EIG00051: 1.5869312 1.5869312 1.6774069 1.7093430 1.8901929 :EIG00056: 1.9654896 ******************************************************** :KPT : NUMBER OF K-POINTS: 819 ------- FeSe.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00022: 22 0.082134 0.146878 2.00000000 :BAN00023: 23 0.100495 0.157891 2.00000000 :BAN00024: 24 0.121271 0.179320 2.00000000 :BAN00025: 25 0.156570 0.240076 2.00000000 :BAN00026: 26 0.201444 0.287647 2.00000000 :BAN00027: 27 0.222450 0.300119 2.00000000 :BAN00028: 28 0.224641 0.328622 2.00000000 :BAN00029: 29 0.268310 0.358314 1.92531314 :BAN00030: 30 0.268310 0.358314 1.86087289 :BAN00031: 31 0.305792 0.453923 0.11785419 :BAN00032: 32 0.306057 0.455156 0.09595977 :BAN00033: 33 0.392423 0.527810 0.00000000 :BAN00034: 34 0.392423 0.527810 0.00000000 :BAN00035: 35 0.588167 0.851674 0.00000000 :BAN00036: 36 0.695033 0.862283 0.00000000 :BAN00037: 37 0.771312 0.970621 0.00000000 Energy to separate low and high energystates: -0.08916 :NLDA : NUMBER OF ELECTRONS = 60.000 :FLDA : F E R M I - ENERGY = 0.82897 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 60.000 :FER : F E R M I - ENERGY = 0.42219 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.045996 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3851 6.4396 6.1770 0.0345 2.1286 4.3111 0.0000 1.3610 1.2259 1.2389 2.3512 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0624 -0.6213 6.0476 -3.5343 0.0564 -0.6158 0.0065 -0.7518 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3227 0.0526 0.3921 0.1027 6.1206 0.2525 0.0281 0.1455 :VZZ001: EFG INSIDE SPHERE 1 = 0.520697 UP TO R = 2.38000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.646508 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.4031 2.187010.0434 0.0107 0.7444 1.4426 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: 1.2991 -0.5904 0.0147 -0.6850 9.9819 -3.1211 0.0002 -2.7269 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.1040 0.0796 2.1723 0.0998 0.0615 0.2125 0.0105 0.2512 :VZZ002: EFG INSIDE SPHERE 2 = -4.202092 UP TO R = 2.11000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 60.000000 :SUM : SUM OF EIGENVALUES = -103.135312350 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 76.9801229872 = 26.1522067056 sum_i Sigma_oo(i)*n(i)/2= 81.7801184643 *n/2= 81.7729226279 :EORB -0.704528614244 ------- FeSe.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.460543924 Ry :2S 001: 2S -59.385500046 Ry :2PP001: 2P* -51.087576030 Ry :2P 001: 2P -50.170165809 Ry :3S 001: 3S -6.057400617 Ry 2.ATOM Se 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 1417.955 0.000 0.000 -1417.955 :1S 002: 1S -918.025147201 Ry :2S 002: 2S -117.290944678 Ry :2PP002: 2P* -105.138507888 Ry :2P 002: 2P -102.069130802 Ry :3S 002: 3S -14.904378538 Ry :3PP002: 3P* -10.749082870 Ry :3P 002: 3P -10.317536435 Ry ------- FeSe.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.823561 0.000000 14883.056519 14888.880080 :RTO002: 2 54.269849 0.000000 39112.288489 39166.558338 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 6.6149514 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0450624 :NTO002: TOTAL CHARGE IN SPHERE 2 = 31.6461102 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 120.00000 119.99730 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 6.6176802 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0450521 :OTO002: TOTAL CHARGE IN SPHERE 2 = 31.6461078 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 120.00000 120.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0000117 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000067 :DIS : CHARGE DISTANCE ( 0.0000117 for atom 1 spin 1) 0.0000092 :BIG check (qbig,qrms,qtot) 0.391D-05 0.675D-05 0.920D-05 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 8.77608 DISTAN 0.0000040 :CHARG: CLM CHARGE TOTAL 3.20593 DISTAN 0.0000024 :REDuction and DMIX in Broyd: 1.1000 0.2000 :INFO : Dynamic rescale 0.352D+01 :INFO : Number of Memory Steps 8 Skipping 408 :INFO : Reduction 0.2442 Expected 0.2271 Next 0.8959 All 0.1676 :INFO : Bounds 0.400D+00 0.200D+00 0.112D+00 0.112D+00 :DIRM : MEMORY 8/8 RESCALE 3.521 RED 0.244 PRED 0.227 NEXT 0.896 :INFO : DMIXM and Projections 0.112D+00 0.896D+00 :DIRP : |BROYD|= 0.255D-04 |PRATT|= 0.906D-05 ANGLE= 32.2 DEGREES :DIRB : |BROYD|= 0.565D-04 |PRATT|= 0.182D-04 ANGLE= 53.5 DEGREES MSEC1 MIXING SCHEME WITH 0.112 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 6.6176769 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0450550 :CTO002: TOTAL CHARGE IN SPHERE 2 = 31.6461065 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 120.00000 120.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14812.658718 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 370.041 0.000 0.000 370.041 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 370.041 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 370.041000000 partial forces ------- FeSe.scf0 -------- --------- :ITE933:933. ITERATION --------- :NATO : 2 INDEPENDEND AND 4 TOTAL ATOMS IN UNITCELL SUBSTANCE: FeSe LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.12881 7.12881 10.43450 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 530.28024 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 80 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.31323E+00 :EFG001: EFG = 0.43836 *10**21 V / m**2 V20 TOT/SRF= 0.37963 -0.05152 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.21918 0.00000 0.00000 -0.21918 0.00000 0.00000 0.00000 -0.21918 0.00000 0.00000 -0.21918 0.00000 0.00000 0.00000 0.43836 0.00000 0.00000 0.43836 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 Se VCOUL-ZERO = 0.13068E+00 :EFG002: EFG = -4.17184 *10**21 V / m**2 V20 TOT/SRF= -3.61292 0.01020 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 2.08592 0.00000 0.00000 2.08592 0.00000 0.00000 0.00000 2.08592 0.00000 0.00000 2.08592 0.00000 0.00000 0.00000 -4.17184 0.00000 0.00000 -4.17184 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 1788.092 0.000 0.000 1788.092 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.5517901E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.5517901E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4442657E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4442657E-03 :DEN : DENSITY INTEGRALS = -6223.967804 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.65958 0.65244 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.42732 -0.65958 -0.76774 v5,v5c,v5x 0.17316 0.65244 -0.47927 :VZERY:v0,v0c,v0x -0.69293 0.00000 -0.69293 v5,v5c,v5x -0.69293 0.00000 -0.69293 :VZERX:v0,v0c,v0x 0.07548 0.75342 -0.67794 v5,v5c,v5x 0.07548 0.75342 -0.67794 ------- FeSe.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5675 E(BOTTOM)= -3.605 E(TOP)= -3.530 LOCAL ORBITAL :E2_0001: E( 2)= 0.2400 E(BOTTOM)= -0.010 E(TOP)= 0.490 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Se :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= 0.3000 APW+lo :E2_0002: E( 2)= -3.1250 E(BOTTOM)= -3.160 E(TOP)= -3.090 LOCAL ORBITAL :E0_0002: E( 0)= -1.0100 E(BOTTOM)= -1.550 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 551LOs: 54 RKM= 7.99 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5712033 -3.5712033 -3.5627321 -3.5627321 -3.5591526 :EIG00006: -3.5572720 -3.1219339 -3.1218742 -3.1214201 -3.1213992 :EIG00011: -3.1210037 -3.1210037 -3.1209556 -3.1209556 -3.1202927 :EIG00016: -3.1202493 -0.6606986 -0.5692832 -0.0391570 0.0781371 :EIG00021: 0.0948388 0.0948388 0.1505771 0.1593241 0.1593241 :EIG00026: 0.2838508 0.2867226 0.3286227 0.3443818 0.3443818 :EIG00031: 0.3776869 0.4275821 0.5278097 0.5278097 0.5881661 :EIG00036: 0.7358737 0.7979954 0.8921007 0.8921007 0.9149965 :EIG00041: 1.2866177 1.3448867 1.3577212 1.3698372 1.3754517 :EIG00046: 1.3789784 1.3789784 1.4300487 1.4677028 1.4677028 :EIG00051: 1.5869311 1.5869311 1.6774069 1.7093427 1.8901927 :EIG00056: 1.9654896 ******************************************************** :KPT : NUMBER OF K-POINTS: 819 ------- FeSe.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00022: 22 0.082133 0.146877 2.00000000 :BAN00023: 23 0.100495 0.157891 2.00000000 :BAN00024: 24 0.121271 0.179319 2.00000000 :BAN00025: 25 0.156570 0.240076 2.00000000 :BAN00026: 26 0.201445 0.287648 2.00000000 :BAN00027: 27 0.222450 0.300120 2.00000000 :BAN00028: 28 0.224641 0.328623 2.00000000 :BAN00029: 29 0.268311 0.358314 1.92531343 :BAN00030: 30 0.268311 0.358314 1.86087249 :BAN00031: 31 0.305793 0.453923 0.11785419 :BAN00032: 32 0.306058 0.455156 0.09595989 :BAN00033: 33 0.392423 0.527810 0.00000000 :BAN00034: 34 0.392423 0.527810 0.00000000 :BAN00035: 35 0.588166 0.851673 0.00000000 :BAN00036: 36 0.695033 0.862283 0.00000000 :BAN00037: 37 0.771312 0.970620 0.00000000 Energy to separate low and high energystates: -0.08916 :NLDA : NUMBER OF ELECTRONS = 60.000 :FLDA : F E R M I - ENERGY = 0.82897 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 60.000 :FER : F E R M I - ENERGY = 0.42214 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.045809 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3851 6.4397 6.1768 0.0345 2.1286 4.3111 0.0000 1.3632 1.2256 1.2384 2.3496 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0624 -0.6213 6.0476 -3.5343 0.0564 -0.6158 0.0065 -0.7518 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3227 0.0522 0.3921 0.1027 6.1203 0.2525 0.0281 0.1457 :VZZ001: EFG INSIDE SPHERE 1 = 0.441770 UP TO R = 2.38000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.646703 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.4031 2.187110.0434 0.0107 0.7442 1.4429 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: 1.2991 -0.5904 0.0147 -0.6850 9.9819 -3.1211 0.0002 -2.7269 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.1040 0.0795 2.1724 0.1000 0.0615 0.2126 0.0105 0.2512 :VZZ002: EFG INSIDE SPHERE 2 = -4.135700 UP TO R = 2.11000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 60.000000 :SUM : SUM OF EIGENVALUES = -103.134487916 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 76.992968776 = 26.1542753139 sum_i Sigma_oo(i)*n(i)/2= 81.793175876 *n/2= 81.7847779636 :EORB -0.70438302032 ------- FeSe.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.460541888 Ry :2S 001: 2S -59.385498422 Ry :2PP001: 2P* -51.087574338 Ry :2P 001: 2P -50.170164123 Ry :3S 001: 3S -6.057399986 Ry 2.ATOM Se 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 1418.022 0.000 0.000 -1418.022 :1S 002: 1S -918.025150185 Ry :2S 002: 2S -117.290947391 Ry :2PP002: 2P* -105.138510658 Ry :2P 002: 2P -102.069133564 Ry :3S 002: 3S -14.904380337 Ry :3PP002: 3P* -10.749084662 Ry :3P 002: 3P -10.317538207 Ry ------- FeSe.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.823502 0.000000 14883.056448 14888.879950 :RTO002: 2 54.271701 0.000000 39112.288511 39166.560212 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 6.6149339 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0448755 :NTO002: TOTAL CHARGE IN SPHERE 2 = 31.6463058 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 120.00000 119.99730 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 6.6176769 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0450550 :OTO002: TOTAL CHARGE IN SPHERE 2 = 31.6461065 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 120.00000 120.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0001365 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0001760 :DIS : CHARGE DISTANCE ( 0.0001760 for atom 2 spin 1) 0.0001563 :BIG check (qbig,qrms,qtot) 0.587D-04 0.111D-03 0.156D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 8.77609 DISTAN 0.0001013 :CHARG: CLM CHARGE TOTAL 3.20593 DISTAN 0.0001124 :REDuction and DMIX in Broyd: 1.0997 0.2000 :INFO : Dynamic rescale 0.347D+01 :INFO : Number of Memory Steps 8 Skipping 409 :INFO : Reduction 37.7844 Expected 0.8959 Next 0.0215 All 42.8308 :INFO : Bounds 0.558D-01 0.200D+00 0.465D+01 0.558D-01 :DIRM : MEMORY 8/8 RESCALE 3.468 RED 37.784 PRED 0.896 NEXT 0.022 :INFO : DMIXM and Projections 0.558D-01 0.215D-01 :DIRP : |BROYD|= 0.291D-04 |PRATT|= 0.113D-03 ANGLE= 43.7 DEGREES :DIRB : |BROYD|= 0.461D-04 |PRATT|= 0.389D-03 ANGLE= 58.5 DEGREES MSEC1 MIXING SCHEME WITH 0.056 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 6.6176772 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0450551 :CTO002: TOTAL CHARGE IN SPHERE 2 = 31.6461063 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 120.00000 120.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14812.657714 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 370.070 0.000 0.000 370.070 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 370.070 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 370.070000000 partial forces ------- FeSe.scf0 -------- --------- :ITE934:934. ITERATION --------- :NATO : 2 INDEPENDEND AND 4 TOTAL ATOMS IN UNITCELL SUBSTANCE: FeSe LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.12881 7.12881 10.43450 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 530.28024 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 80 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.31323E+00 :EFG001: EFG = 0.43813 *10**21 V / m**2 V20 TOT/SRF= 0.37943 -0.05152 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.21907 0.00000 0.00000 -0.21907 0.00000 0.00000 0.00000 -0.21907 0.00000 0.00000 -0.21907 0.00000 0.00000 0.00000 0.43813 0.00000 0.00000 0.43813 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 Se VCOUL-ZERO = 0.13068E+00 :EFG002: EFG = -4.17128 *10**21 V / m**2 V20 TOT/SRF= -3.61244 0.01020 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 2.08564 0.00000 0.00000 2.08564 0.00000 0.00000 0.00000 2.08564 0.00000 0.00000 2.08564 0.00000 0.00000 0.00000 -4.17128 0.00000 0.00000 -4.17128 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 1788.049 0.000 0.000 1788.049 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.5517704E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.5517704E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4442672E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4442672E-03 :DEN : DENSITY INTEGRALS = -6223.967840 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.65958 0.65244 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.42732 -0.65958 -0.76774 v5,v5c,v5x 0.17316 0.65244 -0.47927 :VZERY:v0,v0c,v0x -0.69293 0.00000 -0.69293 v5,v5c,v5x -0.69293 0.00000 -0.69293 :VZERX:v0,v0c,v0x 0.07548 0.75342 -0.67794 v5,v5c,v5x 0.07548 0.75342 -0.67794 ------- FeSe.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5675 E(BOTTOM)= -3.605 E(TOP)= -3.530 LOCAL ORBITAL :E2_0001: E( 2)= 0.2400 E(BOTTOM)= -0.010 E(TOP)= 0.490 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Se :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= 0.3000 APW+lo :E2_0002: E( 2)= -3.1250 E(BOTTOM)= -3.160 E(TOP)= -3.090 LOCAL ORBITAL :E0_0002: E( 0)= -1.0100 E(BOTTOM)= -1.550 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 551LOs: 54 RKM= 7.99 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5712035 -3.5712035 -3.5627323 -3.5627323 -3.5591526 :EIG00006: -3.5572720 -3.1219332 -3.1218735 -3.1214194 -3.1213985 :EIG00011: -3.1210032 -3.1210032 -3.1209551 -3.1209551 -3.1202922 :EIG00016: -3.1202489 -0.6606985 -0.5692832 -0.0391569 0.0781371 :EIG00021: 0.0948388 0.0948388 0.1505770 0.1593241 0.1593241 :EIG00026: 0.2838507 0.2867226 0.3286226 0.3443818 0.3443818 :EIG00031: 0.3776868 0.4275820 0.5278097 0.5278097 0.5881661 :EIG00036: 0.7358736 0.7979956 0.8921008 0.8921008 0.9149964 :EIG00041: 1.2866175 1.3448869 1.3577213 1.3698371 1.3754517 :EIG00046: 1.3789786 1.3789786 1.4300487 1.4677028 1.4677028 :EIG00051: 1.5869311 1.5869311 1.6774067 1.7093426 1.8901925 :EIG00056: 1.9654895 ******************************************************** :KPT : NUMBER OF K-POINTS: 819 ------- FeSe.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00022: 22 0.082133 0.146877 2.00000000 :BAN00023: 23 0.100495 0.157891 2.00000000 :BAN00024: 24 0.121271 0.179319 2.00000000 :BAN00025: 25 0.156570 0.240076 2.00000000 :BAN00026: 26 0.201445 0.287647 2.00000000 :BAN00027: 27 0.222450 0.300119 2.00000000 :BAN00028: 28 0.224641 0.328623 2.00000000 :BAN00029: 29 0.268311 0.358314 1.92531332 :BAN00030: 30 0.268311 0.358314 1.86087247 :BAN00031: 31 0.305792 0.453923 0.11785426 :BAN00032: 32 0.306057 0.455156 0.09595995 :BAN00033: 33 0.392423 0.527810 0.00000000 :BAN00034: 34 0.392423 0.527810 0.00000000 :BAN00035: 35 0.588166 0.851673 0.00000000 :BAN00036: 36 0.695033 0.862283 0.00000000 :BAN00037: 37 0.771312 0.970620 0.00000000 Energy to separate low and high energystates: -0.08916 :NLDA : NUMBER OF ELECTRONS = 60.000 :FLDA : F E R M I - ENERGY = 0.82897 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 60.000 :FER : F E R M I - ENERGY = 0.42214 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.045809 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3851 6.4397 6.1768 0.0345 2.1286 4.3111 0.0000 1.3632 1.2256 1.2384 2.3496 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0624 -0.6213 6.0476 -3.5343 0.0564 -0.6158 0.0065 -0.7518 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3227 0.0522 0.3921 0.1027 6.1203 0.2525 0.0281 0.1457 :VZZ001: EFG INSIDE SPHERE 1 = 0.441841 UP TO R = 2.38000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.646703 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.4031 2.187110.0434 0.0107 0.7442 1.4429 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: 1.2991 -0.5904 0.0147 -0.6850 9.9819 -3.1211 0.0002 -2.7269 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.1040 0.0795 2.1724 0.1000 0.0615 0.2126 0.0105 0.2512 :VZZ002: EFG INSIDE SPHERE 2 = -4.135739 UP TO R = 2.11000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 60.000000 :SUM : SUM OF EIGENVALUES = -103.134477999 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 76.992968776 = 26.1542753139 sum_i Sigma_oo(i)*n(i)/2= 81.793175876 *n/2= 81.7847779636 :EORB -0.70438302032 ------- FeSe.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.460542712 Ry :2S 001: 2S -59.385499134 Ry :2PP001: 2P* -51.087575073 Ry :2P 001: 2P -50.170164855 Ry :3S 001: 3S -6.057400126 Ry 2.ATOM Se 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 1417.985 0.000 0.000 -1417.985 :1S 002: 1S -918.025148278 Ry :2S 002: 2S -117.290945918 Ry :2PP002: 2P* -105.138509106 Ry :2P 002: 2P -102.069132023 Ry :3S 002: 3S -14.904379756 Ry :3PP002: 3P* -10.749084082 Ry :3P 002: 3P -10.317537643 Ry ------- FeSe.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.823501 0.000000 14883.056504 14888.880005 :RTO002: 2 54.271699 0.000000 39112.288488 39166.560187 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 6.6149335 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0448759 :NTO002: TOTAL CHARGE IN SPHERE 2 = 31.6463057 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 120.00000 119.99730 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 6.6176772 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0450551 :OTO002: TOTAL CHARGE IN SPHERE 2 = 31.6461063 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 120.00000 120.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0001371 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0001764 :DIS : CHARGE DISTANCE ( 0.0001764 for atom 2 spin 1) 0.0001568 :BIG check (qbig,qrms,qtot) 0.588D-04 0.112D-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 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 8.77608 DISTAN 0.0001002 :CHARG: CLM CHARGE TOTAL 3.20593 DISTAN 0.0001120 :REDuction and DMIX in Broyd: 1.0997 0.2000 :INFO : Dynamic rescale 0.342D+01 :INFO : Number of Memory Steps 8 Skipping 410 :INFO : Reduction 0.9934 Expected 0.0215 Next 0.0092 All 0.9964 :INFO : Bounds 0.560D-01 0.200D+00 0.108D+02 0.560D-01 :DIRM : MEMORY 8/8 RESCALE 3.422 RED 0.993 PRED 0.022 NEXT 0.009 :INFO : DMIXM and Projections 0.560D-01 0.924D-02 :DIRP : |BROYD|= 0.693D-04 |PRATT|= 0.111D-03 ANGLE= 135.4 DEGREES :DIRB : |BROYD|= 0.125D-03 |PRATT|= 0.388D-03 ANGLE= 127.6 DEGREES MSEC1 MIXING SCHEME WITH 0.056 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 6.6176697 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0450556 :CTO002: TOTAL CHARGE IN SPHERE 2 = 31.6461095 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 120.00000 120.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14812.657714 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 370.064 0.000 0.000 370.064 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 0.000 370.064 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 370.064000000 partial forces ------- FeSe.scf0 -------- --------- :ITE935:935. ITERATION --------- :NATO : 2 INDEPENDEND AND 4 TOTAL ATOMS IN UNITCELL SUBSTANCE: FeSe LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.12881 7.12881 10.43450 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 530.28024 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 80 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.31323E+00 :EFG001: EFG = 0.43866 *10**21 V / m**2 V20 TOT/SRF= 0.37989 -0.05152 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.21933 0.00000 0.00000 -0.21933 0.00000 0.00000 0.00000 -0.21933 0.00000 0.00000 -0.21933 0.00000 0.00000 0.00000 0.43866 0.00000 0.00000 0.43866 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 Se VCOUL-ZERO = 0.13068E+00 :EFG002: EFG = -4.17244 *10**21 V / m**2 V20 TOT/SRF= -3.61344 0.01020 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 2.08622 0.00000 0.00000 2.08622 0.00000 0.00000 0.00000 2.08622 0.00000 0.00000 2.08622 0.00000 0.00000 0.00000 -4.17244 0.00000 0.00000 -4.17244 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 1788.080 0.000 0.000 1788.080 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.5518224E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.5518224E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4442688E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4442688E-03 :DEN : DENSITY INTEGRALS = -6223.967822 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.65958 0.65243 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.42732 -0.65958 -0.76773 v5,v5c,v5x 0.17316 0.65243 -0.47927 :VZERY:v0,v0c,v0x -0.69293 0.00000 -0.69293 v5,v5c,v5x -0.69293 0.00000 -0.69293 :VZERX:v0,v0c,v0x 0.07548 0.75342 -0.67794 v5,v5c,v5x 0.07548 0.75342 -0.67794 ------- FeSe.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5675 E(BOTTOM)= -3.605 E(TOP)= -3.530 LOCAL ORBITAL :E2_0001: E( 2)= 0.2400 E(BOTTOM)= -0.010 E(TOP)= 0.490 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Se :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= 0.3000 APW+lo :E2_0002: E( 2)= -3.1250 E(BOTTOM)= -3.160 E(TOP)= -3.090 LOCAL ORBITAL :E0_0002: E( 0)= -1.0100 E(BOTTOM)= -1.550 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 551LOs: 54 RKM= 7.99 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5712023 -3.5712023 -3.5627311 -3.5627311 -3.5591527 :EIG00006: -3.5572721 -3.1219332 -3.1218735 -3.1214194 -3.1213985 :EIG00011: -3.1210028 -3.1210028 -3.1209547 -3.1209547 -3.1202917 :EIG00016: -3.1202484 -0.6606976 -0.5692822 -0.0391564 0.0781382 :EIG00021: 0.0948395 0.0948395 0.1505784 0.1593248 0.1593248 :EIG00026: 0.2838510 0.2867227 0.3286240 0.3443823 0.3443823 :EIG00031: 0.3776880 0.4275823 0.5278101 0.5278101 0.5881667 :EIG00036: 0.7358746 0.7979953 0.8921012 0.8921012 0.9149964 :EIG00041: 1.2866178 1.3448861 1.3577216 1.3698373 1.3754517 :EIG00046: 1.3789790 1.3789790 1.4300492 1.4677028 1.4677028 :EIG00051: 1.5869310 1.5869310 1.6774072 1.7093432 1.8901935 :EIG00056: 1.9654899 ******************************************************** :KPT : NUMBER OF K-POINTS: 819 ------- FeSe.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00022: 22 0.082134 0.146878 2.00000000 :BAN00023: 23 0.100495 0.157892 2.00000000 :BAN00024: 24 0.121272 0.179320 2.00000000 :BAN00025: 25 0.156571 0.240077 2.00000000 :BAN00026: 26 0.201445 0.287648 2.00000000 :BAN00027: 27 0.222451 0.300120 2.00000000 :BAN00028: 28 0.224642 0.328624 2.00000000 :BAN00029: 29 0.268311 0.358315 1.92531408 :BAN00030: 30 0.268311 0.358315 1.86087178 :BAN00031: 31 0.305793 0.453924 0.11785448 :BAN00032: 32 0.306058 0.455157 0.09595965 :BAN00033: 33 0.392424 0.527810 0.00000000 :BAN00034: 34 0.392424 0.527810 0.00000000 :BAN00035: 35 0.588167 0.851674 0.00000000 :BAN00036: 36 0.695033 0.862283 0.00000000 :BAN00037: 37 0.771312 0.970621 0.00000000 Energy to separate low and high energystates: -0.08916 :NLDA : NUMBER OF ELECTRONS = 60.000 :FLDA : F E R M I - ENERGY = 0.82897 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 60.000 :FER : F E R M I - ENERGY = 0.42214 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.045807 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3851 6.4397 6.1768 0.0345 2.1286 4.3111 0.0000 1.3632 1.2256 1.2384 2.3496 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0624 -0.6213 6.0476 -3.5343 0.0564 -0.6158 0.0065 -0.7518 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3227 0.0522 0.3921 0.1027 6.1203 0.2525 0.0281 0.1457 :VZZ001: EFG INSIDE SPHERE 1 = 0.441483 UP TO R = 2.38000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.646703 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.4031 2.187110.0434 0.0107 0.7442 1.4429 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: 1.2991 -0.5904 0.0147 -0.6850 9.9819 -3.1211 0.0002 -2.7269 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.1040 0.0795 2.1724 0.1000 0.0615 0.2126 0.0105 0.2512 :VZZ002: EFG INSIDE SPHERE 2 = -4.135693 UP TO R = 2.11000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 60.000000 :SUM : SUM OF EIGENVALUES = -103.134442995 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 76.992968776 = 26.1542753139 sum_i Sigma_oo(i)*n(i)/2= 81.793175876 *n/2= 81.7847779636 :EORB -0.70438302032 ------- FeSe.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.460542776 Ry :2S 001: 2S -59.385498445 Ry :2PP001: 2P* -51.087574474 Ry :2P 001: 2P -50.170164248 Ry :3S 001: 3S -6.057399370 Ry 2.ATOM Se 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 1418.035 0.000 0.000 -1418.035 :1S 002: 1S -918.025152917 Ry :2S 002: 2S -117.290948840 Ry :2PP002: 2P* -105.138512338 Ry :2P 002: 2P -102.069135212 Ry :3S 002: 3S -14.904379520 Ry :3PP002: 3P* -10.749083857 Ry :3P 002: 3P -10.317537372 Ry ------- FeSe.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.823498 0.000000 14883.056355 14888.879852 :RTO002: 2 54.271657 0.000000 39112.288585 39166.560241 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 6.6149391 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0448735 :NTO002: TOTAL CHARGE IN SPHERE 2 = 31.6463053 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 120.00000 119.99730 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 6.6176697 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0450556 :OTO002: TOTAL CHARGE IN SPHERE 2 = 31.6461095 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 120.00000 120.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0001388 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0001728 :DIS : CHARGE DISTANCE ( 0.0001728 for atom 2 spin 1) 0.0001558 :BIG check (qbig,qrms,qtot) 0.576D-04 0.111D-03 0.156D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 8.77611 DISTAN 0.0001026 :CHARG: CLM CHARGE TOTAL 3.20593 DISTAN 0.0001133 :REDuction and DMIX in Broyd: 1.0997 0.2000 :INFO : Dynamic rescale 0.339D+01 :INFO : Number of Memory Steps 8 Skipping 411 :INFO : Reduction 1.0174 Expected 0.0092 Next 0.0070 All 1.0120 :INFO : Bounds 0.553D-01 0.200D+00 0.143D+02 0.553D-01 :DIRM : MEMORY 8/8 RESCALE 3.386 RED 1.017 PRED 0.009 NEXT 0.007 :INFO : DMIXM and Projections 0.553D-01 0.699D-02 :DIRP : |BROYD|= 0.165D-04 |PRATT|= 0.111D-03 ANGLE= 113.0 DEGREES :DIRB : |BROYD|= 0.607D-04 |PRATT|= 0.388D-03 ANGLE= 133.5 DEGREES MSEC1 MIXING SCHEME WITH 0.055 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 6.6176632 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0450580 :CTO002: TOTAL CHARGE IN SPHERE 2 = 31.6461104 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 120.00000 120.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14812.657713 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 370.045 0.000 0.000 370.045 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 0.000 370.045 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 370.045000000 partial forces ------- FeSe.scf0 -------- --------- :ITE936:936. ITERATION --------- :NATO : 2 INDEPENDEND AND 4 TOTAL ATOMS IN UNITCELL SUBSTANCE: FeSe LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.12881 7.12881 10.43450 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 530.28024 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 80 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.31323E+00 :EFG001: EFG = 0.43871 *10**21 V / m**2 V20 TOT/SRF= 0.37994 -0.05151 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.21936 0.00000 0.00000 -0.21936 0.00000 0.00000 0.00000 -0.21936 0.00000 0.00000 -0.21936 0.00000 0.00000 0.00000 0.43871 0.00000 0.00000 0.43871 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 Se VCOUL-ZERO = 0.13068E+00 :EFG002: EFG = -4.17228 *10**21 V / m**2 V20 TOT/SRF= -3.61330 0.01019 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 2.08614 0.00000 0.00000 2.08614 0.00000 0.00000 0.00000 2.08614 0.00000 0.00000 2.08614 0.00000 0.00000 0.00000 -4.17228 0.00000 0.00000 -4.17228 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 1788.128 0.000 0.000 1788.128 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.5518272E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.5518272E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4442739E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4442739E-03 :DEN : DENSITY INTEGRALS = -6223.967777 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.65958 0.65243 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.42731 -0.65958 -0.76773 v5,v5c,v5x 0.17316 0.65243 -0.47927 :VZERY:v0,v0c,v0x -0.69293 0.00000 -0.69293 v5,v5c,v5x -0.69293 0.00000 -0.69293 :VZERX:v0,v0c,v0x 0.07548 0.75342 -0.67794 v5,v5c,v5x 0.07548 0.75342 -0.67794 ------- FeSe.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5675 E(BOTTOM)= -3.605 E(TOP)= -3.530 LOCAL ORBITAL :E2_0001: E( 2)= 0.2400 E(BOTTOM)= -0.010 E(TOP)= 0.490 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Se :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= 0.3000 APW+lo :E2_0002: E( 2)= -3.1250 E(BOTTOM)= -3.160 E(TOP)= -3.090 LOCAL ORBITAL :E0_0002: E( 0)= -1.0100 E(BOTTOM)= -1.550 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 551LOs: 54 RKM= 7.99 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5712017 -3.5712017 -3.5627305 -3.5627305 -3.5591532 :EIG00006: -3.5572726 -3.1219333 -3.1218736 -3.1214196 -3.1213987 :EIG00011: -3.1210030 -3.1210030 -3.1209549 -3.1209549 -3.1202919 :EIG00016: -3.1202486 -0.6606976 -0.5692822 -0.0391561 0.0781387 :EIG00021: 0.0948393 0.0948393 0.1505790 0.1593247 0.1593247 :EIG00026: 0.2838505 0.2867224 0.3286247 0.3443823 0.3443823 :EIG00031: 0.3776887 0.4275826 0.5278101 0.5278101 0.5881665 :EIG00036: 0.7358747 0.7979950 0.8921014 0.8921014 0.9149958 :EIG00041: 1.2866179 1.3448859 1.3577215 1.3698371 1.3754517 :EIG00046: 1.3789789 1.3789789 1.4300489 1.4677026 1.4677026 :EIG00051: 1.5869311 1.5869311 1.6774071 1.7093430 1.8901935 :EIG00056: 1.9654901 ******************************************************** :KPT : NUMBER OF K-POINTS: 819 ------- FeSe.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00022: 22 0.082134 0.146878 2.00000000 :BAN00023: 23 0.100496 0.157893 2.00000000 :BAN00024: 24 0.121272 0.179320 2.00000000 :BAN00025: 25 0.156572 0.240078 2.00000000 :BAN00026: 26 0.201445 0.287647 2.00000000 :BAN00027: 27 0.222451 0.300119 2.00000000 :BAN00028: 28 0.224642 0.328625 2.00000000 :BAN00029: 29 0.268311 0.358314 1.92531477 :BAN00030: 30 0.268311 0.358314 1.86087158 :BAN00031: 31 0.305793 0.453924 0.11785441 :BAN00032: 32 0.306058 0.455157 0.09595924 :BAN00033: 33 0.392424 0.527810 0.00000000 :BAN00034: 34 0.392424 0.527810 0.00000000 :BAN00035: 35 0.588167 0.851674 0.00000000 :BAN00036: 36 0.695033 0.862283 0.00000000 :BAN00037: 37 0.771312 0.970621 0.00000000 Energy to separate low and high energystates: -0.08916 :NLDA : NUMBER OF ELECTRONS = 60.000 :FLDA : F E R M I - ENERGY = 0.82897 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 60.000 :FER : F E R M I - ENERGY = 0.42214 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.045806 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3851 6.4397 6.1768 0.0345 2.1286 4.3111 0.0000 1.3632 1.2256 1.2384 2.3496 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0624 -0.6213 6.0476 -3.5343 0.0564 -0.6158 0.0065 -0.7518 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3227 0.0522 0.3921 0.1027 6.1203 0.2525 0.0281 0.1457 :VZZ001: EFG INSIDE SPHERE 1 = 0.441184 UP TO R = 2.38000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.646703 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.4031 2.187110.0434 0.0107 0.7442 1.4429 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: 1.2991 -0.5904 0.0147 -0.6850 9.9819 -3.1211 0.0002 -2.7269 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.1040 0.0795 2.1724 0.1000 0.0615 0.2126 0.0105 0.2512 :VZZ002: EFG INSIDE SPHERE 2 = -4.135644 UP TO R = 2.11000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 60.000000 :SUM : SUM OF EIGENVALUES = -103.134440734 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 76.992968776 = 26.1542753139 sum_i Sigma_oo(i)*n(i)/2= 81.793175876 *n/2= 81.7847779636 :EORB -0.70438302032 ------- FeSe.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.460544443 Ry :2S 001: 2S -59.385499075 Ry :2PP001: 2P* -51.087575238 Ry :2P 001: 2P -50.170165001 Ry :3S 001: 3S -6.057399139 Ry 2.ATOM Se 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 1418.066 0.000 0.000 -1418.066 :1S 002: 1S -918.025154578 Ry :2S 002: 2S -117.290950091 Ry :2PP002: 2P* -105.138513674 Ry :2P 002: 2P -102.069136536 Ry :3S 002: 3S -14.904379671 Ry :3PP002: 3P* -10.749084010 Ry :3P 002: 3P -10.317537507 Ry ------- FeSe.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.823499 0.000000 14883.056346 14888.879845 :RTO002: 2 54.271648 0.000000 39112.288626 39166.560274 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 6.6149413 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0448727 :NTO002: TOTAL CHARGE IN SPHERE 2 = 31.6463050 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 120.00000 119.99730 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 6.6176632 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0450580 :OTO002: TOTAL CHARGE IN SPHERE 2 = 31.6461104 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 120.00000 120.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0001414 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0001715 :DIS : CHARGE DISTANCE ( 0.0001715 for atom 2 spin 1) 0.0001564 :BIG check (qbig,qrms,qtot) 0.572D-04 0.111D-03 0.156D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 8.77611 DISTAN 0.0001030 :CHARG: CLM CHARGE TOTAL 3.20593 DISTAN 0.0001141 :REDuction and DMIX in Broyd: 1.0997 0.2000 :INFO : Dynamic rescale 0.337D+01 :INFO : Number of Memory Steps 8 Skipping 412 :INFO : Reduction 1.0055 Expected 0.0070 Next 0.0070 All 1.0070 :INFO : Bounds 0.550D-01 0.200D+00 0.143D+02 0.550D-01 :DIRM : MEMORY 8/8 RESCALE 3.365 RED 1.006 PRED 0.007 NEXT 0.007 :INFO : DMIXM and Projections 0.550D-01 0.698D-02 :DIRP : |BROYD|= 0.576D-05 |PRATT|= 0.110D-03 ANGLE= 82.5 DEGREES :DIRB : |BROYD|= 0.269D-04 |PRATT|= 0.388D-03 ANGLE= 44.1 DEGREES MSEC1 MIXING SCHEME WITH 0.055 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 6.6176634 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0450579 :CTO002: TOTAL CHARGE IN SPHERE 2 = 31.6461104 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 120.00000 120.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14812.657713 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 370.062 0.000 0.000 370.062 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 370.062 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 370.062000000 partial forces ------- FeSe.scf0 -------- --------- :ITE937:937. ITERATION --------- :NATO : 2 INDEPENDEND AND 4 TOTAL ATOMS IN UNITCELL SUBSTANCE: FeSe LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.12881 7.12881 10.43450 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 530.28024 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 80 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.31323E+00 :EFG001: EFG = 0.43863 *10**21 V / m**2 V20 TOT/SRF= 0.37987 -0.05151 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.21932 0.00000 0.00000 -0.21932 0.00000 0.00000 0.00000 -0.21932 0.00000 0.00000 -0.21932 0.00000 0.00000 0.00000 0.43863 0.00000 0.00000 0.43863 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 Se VCOUL-ZERO = 0.13068E+00 :EFG002: EFG = -4.17240 *10**21 V / m**2 V20 TOT/SRF= -3.61340 0.01019 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 2.08620 0.00000 0.00000 2.08620 0.00000 0.00000 0.00000 2.08620 0.00000 0.00000 2.08620 0.00000 0.00000 0.00000 -4.17240 0.00000 0.00000 -4.17240 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 1788.098 0.000 0.000 1788.098 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.5518265E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.5518265E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4442721E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4442721E-03 :DEN : DENSITY INTEGRALS = -6223.967799 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.65958 0.65243 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.42731 -0.65958 -0.76773 v5,v5c,v5x 0.17316 0.65243 -0.47927 :VZERY:v0,v0c,v0x -0.69293 0.00000 -0.69293 v5,v5c,v5x -0.69293 0.00000 -0.69293 :VZERX:v0,v0c,v0x 0.07548 0.75342 -0.67794 v5,v5c,v5x 0.07548 0.75342 -0.67794 ------- FeSe.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5675 E(BOTTOM)= -3.605 E(TOP)= -3.530 LOCAL ORBITAL :E2_0001: E( 2)= 0.2400 E(BOTTOM)= -0.010 E(TOP)= 0.490 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Se :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= 0.3000 APW+lo :E2_0002: E( 2)= -3.1250 E(BOTTOM)= -3.160 E(TOP)= -3.090 LOCAL ORBITAL :E0_0002: E( 0)= -1.0100 E(BOTTOM)= -1.550 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 551LOs: 54 RKM= 7.99 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5712019 -3.5712019 -3.5627307 -3.5627307 -3.5591529 :EIG00006: -3.5572723 -3.1219331 -3.1218734 -3.1214194 -3.1213984 :EIG00011: -3.1210027 -3.1210027 -3.1209546 -3.1209546 -3.1202916 :EIG00016: -3.1202483 -0.6606975 -0.5692820 -0.0391561 0.0781387 :EIG00021: 0.0948395 0.0948395 0.1505790 0.1593248 0.1593248 :EIG00026: 0.2838508 0.2867225 0.3286245 0.3443824 0.3443824 :EIG00031: 0.3776885 0.4275825 0.5278101 0.5278101 0.5881667 :EIG00036: 0.7358748 0.7979951 0.8921014 0.8921014 0.9149959 :EIG00041: 1.2866178 1.3448858 1.3577216 1.3698371 1.3754516 :EIG00046: 1.3789791 1.3789791 1.4300490 1.4677025 1.4677025 :EIG00051: 1.5869309 1.5869309 1.6774071 1.7093431 1.8901936 :EIG00056: 1.9654900 ******************************************************** :KPT : NUMBER OF K-POINTS: 819 ------- FeSe.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00022: 22 0.082134 0.146878 2.00000000 :BAN00023: 23 0.100496 0.157893 2.00000000 :BAN00024: 24 0.121272 0.179320 2.00000000 :BAN00025: 25 0.156572 0.240078 2.00000000 :BAN00026: 26 0.201445 0.287648 2.00000000 :BAN00027: 27 0.222451 0.300119 2.00000000 :BAN00028: 28 0.224642 0.328625 2.00000000 :BAN00029: 29 0.268311 0.358315 1.92531450 :BAN00030: 30 0.268311 0.358315 1.86087142 :BAN00031: 31 0.305793 0.453924 0.11785461 :BAN00032: 32 0.306058 0.455157 0.09595948 :BAN00033: 33 0.392424 0.527810 0.00000000 :BAN00034: 34 0.392424 0.527810 0.00000000 :BAN00035: 35 0.588167 0.851674 0.00000000 :BAN00036: 36 0.695033 0.862283 0.00000000 :BAN00037: 37 0.771312 0.970621 0.00000000 Energy to separate low and high energystates: -0.08916 :NLDA : NUMBER OF ELECTRONS = 60.000 :FLDA : F E R M I - ENERGY = 0.82897 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 60.000 :FER : F E R M I - ENERGY = 0.42214 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.045804 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3851 6.4397 6.1768 0.0345 2.1286 4.3111 0.0000 1.3632 1.2256 1.2384 2.3496 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0624 -0.6213 6.0476 -3.5343 0.0564 -0.6158 0.0065 -0.7518 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3227 0.0522 0.3921 0.1027 6.1203 0.2525 0.0281 0.1457 :VZZ001: EFG INSIDE SPHERE 1 = 0.441313 UP TO R = 2.38000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.646703 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.4031 2.187110.0434 0.0107 0.7442 1.4429 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: 1.2991 -0.5904 0.0147 -0.6850 9.9819 -3.1211 0.0002 -2.7269 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.1040 0.0795 2.1724 0.1000 0.0615 0.2126 0.0105 0.2512 :VZZ002: EFG INSIDE SPHERE 2 = -4.135661 UP TO R = 2.11000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 59.999997 :SUM : SUM OF EIGENVALUES = -103.134435314 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 76.992968776 = 26.1542753139 sum_i Sigma_oo(i)*n(i)/2= 81.793175876 *n/2= 81.7847779636 :EORB -0.70438302032 ------- FeSe.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.460543965 Ry :2S 001: 2S -59.385499021 Ry :2PP001: 2P* -51.087575132 Ry :2P 001: 2P -50.170164899 Ry :3S 001: 3S -6.057399197 Ry 2.ATOM Se 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 1418.050 0.000 0.000 -1418.050 :1S 002: 1S -918.025154129 Ry :2S 002: 2S -117.290949641 Ry :2PP002: 2P* -105.138513218 Ry :2P 002: 2P -102.069136081 Ry :3S 002: 3S -14.904379432 Ry :3PP002: 3P* -10.749083774 Ry :3P 002: 3P -10.317537275 Ry ------- FeSe.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.823496 0.000000 14883.056331 14888.879827 :RTO002: 2 54.271642 0.000000 39112.288619 39166.560261 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 6.6149415 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0448710 :NTO002: TOTAL CHARGE IN SPHERE 2 = 31.6463052 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 120.00000 119.99729 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 6.6176634 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0450579 :OTO002: TOTAL CHARGE IN SPHERE 2 = 31.6461104 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 120.00000 120.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0001427 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0001718 :DIS : CHARGE DISTANCE ( 0.0001718 for atom 2 spin 1) 0.0001572 :BIG check (qbig,qrms,qtot) 0.573D-04 0.112D-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 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 8.77611 DISTAN 0.0001030 :CHARG: CLM CHARGE TOTAL 3.20593 DISTAN 0.0001137 :REDuction and DMIX in Broyd: 1.0997 0.2000 :INFO : Dynamic rescale 0.334D+01 :INFO : Number of Memory Steps 8 Skipping 413 :INFO : Reduction 0.9983 Expected 0.0070 Next 0.0071 All 0.9971 :INFO : Bounds 0.551D-01 0.200D+00 0.140D+02 0.551D-01 :DIRM : MEMORY 8/8 RESCALE 3.336 RED 0.998 PRED 0.007 NEXT 0.007 :INFO : DMIXM and Projections 0.551D-01 0.714D-02 :DIRP : |BROYD|= 0.365D-05 |PRATT|= 0.109D-03 ANGLE= 69.1 DEGREES :DIRB : |BROYD|= 0.139D-04 |PRATT|= 0.387D-03 ANGLE= 99.9 DEGREES MSEC1 MIXING SCHEME WITH 0.055 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 6.6176638 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0450571 :CTO002: TOTAL CHARGE IN SPHERE 2 = 31.6461110 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 120.00000 120.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14812.657713 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 370.048 0.000 0.000 370.048 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 370.048 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 370.048000000 partial forces ------- FeSe.scf0 -------- --------- :ITE938:938. ITERATION --------- :NATO : 2 INDEPENDEND AND 4 TOTAL ATOMS IN UNITCELL SUBSTANCE: FeSe LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.12881 7.12881 10.43450 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 530.28024 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 80 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.31323E+00 :EFG001: EFG = 0.43874 *10**21 V / m**2 V20 TOT/SRF= 0.37996 -0.05151 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.21937 0.00000 0.00000 -0.21937 0.00000 0.00000 0.00000 -0.21937 0.00000 0.00000 -0.21937 0.00000 0.00000 0.00000 0.43874 0.00000 0.00000 0.43874 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 Se VCOUL-ZERO = 0.13068E+00 :EFG002: EFG = -4.17236 *10**21 V / m**2 V20 TOT/SRF= -3.61337 0.01019 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 2.08618 0.00000 0.00000 2.08618 0.00000 0.00000 0.00000 2.08618 0.00000 0.00000 2.08618 0.00000 0.00000 0.00000 -4.17236 0.00000 0.00000 -4.17236 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 1788.079 0.000 0.000 1788.079 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.5518279E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.5518279E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4442732E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4442732E-03 :DEN : DENSITY INTEGRALS = -6223.967831 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.65958 0.65243 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.42731 -0.65958 -0.76773 v5,v5c,v5x 0.17316 0.65243 -0.47927 :VZERY:v0,v0c,v0x -0.69293 0.00000 -0.69293 v5,v5c,v5x -0.69293 0.00000 -0.69293 :VZERX:v0,v0c,v0x 0.07548 0.75342 -0.67794 v5,v5c,v5x 0.07548 0.75342 -0.67794 ------- FeSe.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5675 E(BOTTOM)= -3.605 E(TOP)= -3.530 LOCAL ORBITAL :E2_0001: E( 2)= 0.2400 E(BOTTOM)= -0.010 E(TOP)= 0.490 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Se :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= 0.3000 APW+lo :E2_0002: E( 2)= -3.1250 E(BOTTOM)= -3.160 E(TOP)= -3.090 LOCAL ORBITAL :E0_0002: E( 0)= -1.0100 E(BOTTOM)= -1.550 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 551LOs: 54 RKM= 7.99 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5712014 -3.5712014 -3.5627302 -3.5627302 -3.5591527 :EIG00006: -3.5572721 -3.1219328 -3.1218731 -3.1214190 -3.1213981 :EIG00011: -3.1210024 -3.1210024 -3.1209543 -3.1209543 -3.1202914 :EIG00016: -3.1202480 -0.6606972 -0.5692817 -0.0391560 0.0781390 :EIG00021: 0.0948398 0.0948398 0.1505794 0.1593251 0.1593251 :EIG00026: 0.2838510 0.2867227 0.3286250 0.3443827 0.3443827 :EIG00031: 0.3776890 0.4275826 0.5278104 0.5278104 0.5881669 :EIG00036: 0.7358751 0.7979953 0.8921016 0.8921016 0.9149961 :EIG00041: 1.2866179 1.3448859 1.3577217 1.3698373 1.3754517 :EIG00046: 1.3789793 1.3789793 1.4300492 1.4677027 1.4677027 :EIG00051: 1.5869310 1.5869310 1.6774071 1.7093433 1.8901937 :EIG00056: 1.9654902 ******************************************************** :KPT : NUMBER OF K-POINTS: 819 ------- FeSe.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00022: 22 0.082134 0.146878 2.00000000 :BAN00023: 23 0.100496 0.157893 2.00000000 :BAN00024: 24 0.121272 0.179320 2.00000000 :BAN00025: 25 0.156572 0.240078 2.00000000 :BAN00026: 26 0.201446 0.287648 2.00000000 :BAN00027: 27 0.222452 0.300120 2.00000000 :BAN00028: 28 0.224642 0.328625 2.00000000 :BAN00029: 29 0.268312 0.358315 1.92531475 :BAN00030: 30 0.268312 0.358315 1.86087121 :BAN00031: 31 0.305793 0.453924 0.11785462 :BAN00032: 32 0.306059 0.455157 0.09595943 :BAN00033: 33 0.392424 0.527810 0.00000000 :BAN00034: 34 0.392424 0.527810 0.00000000 :BAN00035: 35 0.588167 0.851674 0.00000000 :BAN00036: 36 0.695033 0.862283 0.00000000 :BAN00037: 37 0.771312 0.970621 0.00000000 Energy to separate low and high energystates: -0.08916 :NLDA : NUMBER OF ELECTRONS = 60.000 :FLDA : F E R M I - ENERGY = 0.82897 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 60.000 :FER : F E R M I - ENERGY = 0.42214 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.045804 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3851 6.4397 6.1768 0.0345 2.1286 4.3111 0.0000 1.3632 1.2256 1.2384 2.3496 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0624 -0.6213 6.0476 -3.5343 0.0564 -0.6158 0.0065 -0.7518 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3227 0.0522 0.3921 0.1027 6.1203 0.2525 0.0281 0.1457 :VZZ001: EFG INSIDE SPHERE 1 = 0.441247 UP TO R = 2.38000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.646703 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.4031 2.187110.0434 0.0107 0.7442 1.4429 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: 1.2991 -0.5904 0.0147 -0.6850 9.9819 -3.1211 0.0002 -2.7269 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.1040 0.0795 2.1724 0.1000 0.0615 0.2126 0.0105 0.2512 :VZZ002: EFG INSIDE SPHERE 2 = -4.135694 UP TO R = 2.11000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 60.000000 :SUM : SUM OF EIGENVALUES = -103.134416264 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 76.992968776 = 26.1542753139 sum_i Sigma_oo(i)*n(i)/2= 81.793175876 *n/2= 81.7847779636 :EORB -0.70438302032 ------- FeSe.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.460543849 Ry :2S 001: 2S -59.385498637 Ry :2PP001: 2P* -51.087574781 Ry :2P 001: 2P -50.170164546 Ry :3S 001: 3S -6.057398797 Ry 2.ATOM Se 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 1418.038 0.000 0.000 -1418.038 :1S 002: 1S -918.025154177 Ry :2S 002: 2S -117.290949567 Ry :2PP002: 2P* -105.138513167 Ry :2P 002: 2P -102.069136027 Ry :3S 002: 3S -14.904379134 Ry :3PP002: 3P* -10.749083476 Ry :3P 002: 3P -10.317536975 Ry ------- FeSe.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.823496 0.000000 14883.056334 14888.879830 :RTO002: 2 54.271636 0.000000 39112.288624 39166.560260 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 6.6149433 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0448713 :NTO002: TOTAL CHARGE IN SPHERE 2 = 31.6463054 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 120.00000 119.99730 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 6.6176638 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0450571 :OTO002: TOTAL CHARGE IN SPHERE 2 = 31.6461110 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 120.00000 120.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0001415 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0001715 :DIS : CHARGE DISTANCE ( 0.0001715 for atom 2 spin 1) 0.0001565 :BIG check (qbig,qrms,qtot) 0.572D-04 0.111D-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 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 8.77611 DISTAN 0.0001028 :CHARG: CLM CHARGE TOTAL 3.20593 DISTAN 0.0001138 :REDuction and DMIX in Broyd: 1.0997 0.2000 :INFO : Dynamic rescale 0.329D+01 :INFO : Number of Memory Steps 8 Skipping 414 :INFO : Reduction 0.9996 Expected 0.0071 Next 0.0051 All 1.0005 :INFO : Bounds 0.551D-01 0.200D+00 0.196D+02 0.551D-01 :DIRM : MEMORY 8/8 RESCALE 3.286 RED 1.000 PRED 0.007 NEXT 0.005 :INFO : DMIXM and Projections 0.551D-01 0.511D-02 :DIRP : |BROYD|= 0.160D-04 |PRATT|= 0.107D-03 ANGLE= 113.2 DEGREES :DIRB : |BROYD|= 0.311D-04 |PRATT|= 0.387D-03 ANGLE= 109.1 DEGREES MSEC1 MIXING SCHEME WITH 0.055 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 6.6176658 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0450584 :CTO002: TOTAL CHARGE IN SPHERE 2 = 31.6461088 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 120.00000 120.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14812.657713 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 370.041 0.000 0.000 370.041 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 370.041 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 370.041000000 partial forces ------- FeSe.scf0 -------- --------- :ITE939:939. ITERATION --------- :NATO : 2 INDEPENDEND AND 4 TOTAL ATOMS IN UNITCELL SUBSTANCE: FeSe LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.12881 7.12881 10.43450 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 530.28024 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 80 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.31323E+00 :EFG001: EFG = 0.43889 *10**21 V / m**2 V20 TOT/SRF= 0.38009 -0.05152 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.21944 0.00000 0.00000 -0.21944 0.00000 0.00000 0.00000 -0.21944 0.00000 0.00000 -0.21944 0.00000 0.00000 0.00000 0.43889 0.00000 0.00000 0.43889 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 Se VCOUL-ZERO = 0.13068E+00 :EFG002: EFG = -4.17224 *10**21 V / m**2 V20 TOT/SRF= -3.61326 0.01019 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 2.08612 0.00000 0.00000 2.08612 0.00000 0.00000 0.00000 2.08612 0.00000 0.00000 2.08612 0.00000 0.00000 0.00000 -4.17224 0.00000 0.00000 -4.17224 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 1788.198 0.000 0.000 1788.198 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.5518283E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.5518283E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4442741E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4442741E-03 :DEN : DENSITY INTEGRALS = -6223.967722 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.65958 0.65243 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.42731 -0.65958 -0.76773 v5,v5c,v5x 0.17316 0.65243 -0.47927 :VZERY:v0,v0c,v0x -0.69293 0.00000 -0.69293 v5,v5c,v5x -0.69293 0.00000 -0.69293 :VZERX:v0,v0c,v0x 0.07548 0.75342 -0.67794 v5,v5c,v5x 0.07548 0.75342 -0.67794 ------- FeSe.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5675 E(BOTTOM)= -3.605 E(TOP)= -3.530 LOCAL ORBITAL :E2_0001: E( 2)= 0.2400 E(BOTTOM)= -0.010 E(TOP)= 0.490 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Se :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= 0.3000 APW+lo :E2_0002: E( 2)= -3.1250 E(BOTTOM)= -3.160 E(TOP)= -3.090 LOCAL ORBITAL :E0_0002: E( 0)= -1.0100 E(BOTTOM)= -1.550 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 551LOs: 54 RKM= 7.99 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5712025 -3.5712025 -3.5627313 -3.5627313 -3.5591543 :EIG00006: -3.5572737 -3.1219339 -3.1218742 -3.1214201 -3.1213992 :EIG00011: -3.1210034 -3.1210034 -3.1209553 -3.1209553 -3.1202924 :EIG00016: -3.1202490 -0.6606980 -0.5692826 -0.0391563 0.0781383 :EIG00021: 0.0948387 0.0948387 0.1505784 0.1593242 0.1593242 :EIG00026: 0.2838498 0.2867218 0.3286240 0.3443816 0.3443816 :EIG00031: 0.3776880 0.4275827 0.5278096 0.5278096 0.5881663 :EIG00036: 0.7358744 0.7979946 0.8921013 0.8921013 0.9149956 :EIG00041: 1.2866180 1.3448859 1.3577214 1.3698371 1.3754518 :EIG00046: 1.3789785 1.3789785 1.4300486 1.4677026 1.4677026 :EIG00051: 1.5869311 1.5869311 1.6774074 1.7093427 1.8901937 :EIG00056: 1.9654900 ******************************************************** :KPT : NUMBER OF K-POINTS: 819 ------- FeSe.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00022: 22 0.082133 0.146877 2.00000000 :BAN00023: 23 0.100495 0.157892 2.00000000 :BAN00024: 24 0.121271 0.179319 2.00000000 :BAN00025: 25 0.156571 0.240077 2.00000000 :BAN00026: 26 0.201445 0.287647 2.00000000 :BAN00027: 27 0.222451 0.300119 2.00000000 :BAN00028: 28 0.224641 0.328624 2.00000000 :BAN00029: 29 0.268310 0.358314 1.92531471 :BAN00030: 30 0.268310 0.358314 1.86087240 :BAN00031: 31 0.305792 0.453923 0.11785407 :BAN00032: 32 0.306057 0.455157 0.09595881 :BAN00033: 33 0.392423 0.527810 0.00000000 :BAN00034: 34 0.392423 0.527810 0.00000000 :BAN00035: 35 0.588166 0.851673 0.00000000 :BAN00036: 36 0.695033 0.862283 0.00000000 :BAN00037: 37 0.771312 0.970621 0.00000000 Energy to separate low and high energystates: -0.08916 :NLDA : NUMBER OF ELECTRONS = 60.000 :FLDA : F E R M I - ENERGY = 0.82897 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 60.000 :FER : F E R M I - ENERGY = 0.42214 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.045810 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3851 6.4397 6.1768 0.0345 2.1286 4.3111 0.0000 1.3632 1.2255 1.2384 2.3496 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0624 -0.6213 6.0476 -3.5343 0.0564 -0.6158 0.0065 -0.7518 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3227 0.0522 0.3921 0.1027 6.1203 0.2525 0.0281 0.1457 :VZZ001: EFG INSIDE SPHERE 1 = 0.441055 UP TO R = 2.38000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.646702 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.4031 2.187110.0434 0.0107 0.7442 1.4429 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: 1.2991 -0.5904 0.0147 -0.6850 9.9819 -3.1211 0.0002 -2.7269 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.1040 0.0795 2.1724 0.1000 0.0615 0.2126 0.0105 0.2512 :VZZ002: EFG INSIDE SPHERE 2 = -4.135573 UP TO R = 2.11000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 60.000000 :SUM : SUM OF EIGENVALUES = -103.134476067 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 76.992968776 = 26.1542753139 sum_i Sigma_oo(i)*n(i)/2= 81.793175876 *n/2= 81.7847779636 :EORB -0.70438302032 ------- FeSe.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.460544656 Ry :2S 001: 2S -59.385499693 Ry :2PP001: 2P* -51.087575801 Ry :2P 001: 2P -50.170165568 Ry :3S 001: 3S -6.057400005 Ry 2.ATOM Se 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 1418.112 0.000 0.000 -1418.112 :1S 002: 1S -918.025154423 Ry :2S 002: 2S -117.290950102 Ry :2PP002: 2P* -105.138513647 Ry :2P 002: 2P -102.069136514 Ry :3S 002: 3S -14.904380185 Ry :3PP002: 3P* -10.749084521 Ry :3P 002: 3P -10.317538025 Ry ------- FeSe.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.823501 0.000000 14883.056327 14888.879828 :RTO002: 2 54.271666 0.000000 39112.288617 39166.560283 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 6.6149358 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0448764 :NTO002: TOTAL CHARGE IN SPHERE 2 = 31.6463040 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 120.00000 119.99730 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 6.6176658 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0450584 :OTO002: TOTAL CHARGE IN SPHERE 2 = 31.6461088 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 120.00000 120.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0001401 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0001721 :DIS : CHARGE DISTANCE ( 0.0001721 for atom 2 spin 1) 0.0001561 :BIG check (qbig,qrms,qtot) 0.574D-04 0.111D-03 0.156D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 8.77612 DISTAN 0.0001033 :CHARG: CLM CHARGE TOTAL 3.20593 DISTAN 0.0001139 :REDuction and DMIX in Broyd: 1.0997 0.2000 :INFO : Dynamic rescale 0.324D+01 :INFO : Number of Memory Steps 8 Skipping 415 :INFO : Reduction 1.0027 Expected 0.0051 Next 0.0052 All 1.0012 :INFO : Bounds 0.550D-01 0.200D+00 0.191D+02 0.550D-01 :DIRM : MEMORY 8/8 RESCALE 3.244 RED 1.003 PRED 0.005 NEXT 0.005 :INFO : DMIXM and Projections 0.550D-01 0.525D-02 :DIRP : |BROYD|= 0.891D-05 |PRATT|= 0.106D-03 ANGLE= 47.1 DEGREES :DIRB : |BROYD|= 0.263D-04 |PRATT|= 0.387D-03 ANGLE= 24.2 DEGREES MSEC1 MIXING SCHEME WITH 0.055 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 6.6176655 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0450578 :CTO002: TOTAL CHARGE IN SPHERE 2 = 31.6461095 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 120.00000 120.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14812.657714 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 370.086 0.000 0.000 370.086 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 0.000 370.086 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 370.086000000 partial forces ------- FeSe.scf0 -------- --------- :ITE940:940. ITERATION --------- :NATO : 2 INDEPENDEND AND 4 TOTAL ATOMS IN UNITCELL SUBSTANCE: FeSe LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.12881 7.12881 10.43450 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 530.28024 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 80 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.31323E+00 :EFG001: EFG = 0.43868 *10**21 V / m**2 V20 TOT/SRF= 0.37990 -0.05152 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.21934 0.00000 0.00000 -0.21934 0.00000 0.00000 0.00000 -0.21934 0.00000 0.00000 -0.21934 0.00000 0.00000 0.00000 0.43868 0.00000 0.00000 0.43868 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 Se VCOUL-ZERO = 0.13068E+00 :EFG002: EFG = -4.17226 *10**21 V / m**2 V20 TOT/SRF= -3.61329 0.01019 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 2.08613 0.00000 0.00000 2.08613 0.00000 0.00000 0.00000 2.08613 0.00000 0.00000 2.08613 0.00000 0.00000 0.00000 -4.17226 0.00000 0.00000 -4.17226 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 1788.164 0.000 0.000 1788.164 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.5518228E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.5518228E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4442716E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4442716E-03 :DEN : DENSITY INTEGRALS = -6223.967723 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.65958 0.65243 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.42731 -0.65958 -0.76773 v5,v5c,v5x 0.17316 0.65243 -0.47927 :VZERY:v0,v0c,v0x -0.69293 0.00000 -0.69293 v5,v5c,v5x -0.69293 0.00000 -0.69293 :VZERX:v0,v0c,v0x 0.07548 0.75342 -0.67794 v5,v5c,v5x 0.07548 0.75342 -0.67794 ------- FeSe.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5675 E(BOTTOM)= -3.605 E(TOP)= -3.530 LOCAL ORBITAL :E2_0001: E( 2)= 0.2400 E(BOTTOM)= -0.010 E(TOP)= 0.490 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Se :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= 0.3000 APW+lo :E2_0002: E( 2)= -3.1250 E(BOTTOM)= -3.160 E(TOP)= -3.090 LOCAL ORBITAL :E0_0002: E( 0)= -1.0100 E(BOTTOM)= -1.550 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 551LOs: 54 RKM= 7.99 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5712030 -3.5712030 -3.5627318 -3.5627318 -3.5591539 :EIG00006: -3.5572733 -3.1219337 -3.1218740 -3.1214199 -3.1213990 :EIG00011: -3.1210033 -3.1210033 -3.1209552 -3.1209552 -3.1202922 :EIG00016: -3.1202488 -0.6606979 -0.5692825 -0.0391564 0.0781380 :EIG00021: 0.0948387 0.0948387 0.1505779 0.1593243 0.1593243 :EIG00026: 0.2838500 0.2867220 0.3286235 0.3443816 0.3443816 :EIG00031: 0.3776874 0.4275826 0.5278097 0.5278097 0.5881663 :EIG00036: 0.7358742 0.7979948 0.8921012 0.8921012 0.9149958 :EIG00041: 1.2866179 1.3448859 1.3577215 1.3698370 1.3754516 :EIG00046: 1.3789785 1.3789785 1.4300487 1.4677026 1.4677026 :EIG00051: 1.5869310 1.5869310 1.6774072 1.7093428 1.8901936 :EIG00056: 1.9654898 ******************************************************** :KPT : NUMBER OF K-POINTS: 819 ------- FeSe.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00022: 22 0.082133 0.146877 2.00000000 :BAN00023: 23 0.100495 0.157892 2.00000000 :BAN00024: 24 0.121271 0.179319 2.00000000 :BAN00025: 25 0.156571 0.240077 2.00000000 :BAN00026: 26 0.201444 0.287647 2.00000000 :BAN00027: 27 0.222450 0.300119 2.00000000 :BAN00028: 28 0.224641 0.328623 2.00000000 :BAN00029: 29 0.268310 0.358314 1.92531418 :BAN00030: 30 0.268310 0.358314 1.86087253 :BAN00031: 31 0.305792 0.453923 0.11785417 :BAN00032: 32 0.306057 0.455157 0.09595911 :BAN00033: 33 0.392423 0.527810 0.00000000 :BAN00034: 34 0.392423 0.527810 0.00000000 :BAN00035: 35 0.588166 0.851674 0.00000000 :BAN00036: 36 0.695033 0.862283 0.00000000 :BAN00037: 37 0.771312 0.970621 0.00000000 Energy to separate low and high energystates: -0.08916 :NLDA : NUMBER OF ELECTRONS = 60.000 :FLDA : F E R M I - ENERGY = 0.82897 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 60.000 :FER : F E R M I - ENERGY = 0.42214 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.045810 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3851 6.4397 6.1768 0.0345 2.1286 4.3111 0.0000 1.3632 1.2256 1.2384 2.3496 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0624 -0.6213 6.0476 -3.5343 0.0564 -0.6158 0.0065 -0.7518 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3227 0.0522 0.3921 0.1027 6.1203 0.2525 0.0281 0.1457 :VZZ001: EFG INSIDE SPHERE 1 = 0.441305 UP TO R = 2.38000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.646701 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.4031 2.187110.0434 0.0107 0.7442 1.4429 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: 1.2991 -0.5904 0.0147 -0.6850 9.9819 -3.1211 0.0002 -2.7269 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.1040 0.0795 2.1724 0.1000 0.0615 0.2126 0.0105 0.2512 :VZZ002: EFG INSIDE SPHERE 2 = -4.135590 UP TO R = 2.11000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 60.000000 :SUM : SUM OF EIGENVALUES = -103.134475543 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 76.992968776 = 26.1542753139 sum_i Sigma_oo(i)*n(i)/2= 81.793175876 *n/2= 81.7847779636 :EORB -0.70438302032 ------- FeSe.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.460544615 Ry :2S 001: 2S -59.385499870 Ry :2PP001: 2P* -51.087575953 Ry :2P 001: 2P -50.170165722 Ry :3S 001: 3S -6.057400221 Ry 2.ATOM Se 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 1418.089 0.000 0.000 -1418.089 :1S 002: 1S -918.025154408 Ry :2S 002: 2S -117.290950068 Ry :2PP002: 2P* -105.138513621 Ry :2P 002: 2P -102.069136487 Ry :3S 002: 3S -14.904379982 Ry :3PP002: 3P* -10.749084319 Ry :3P 002: 3P -10.317537819 Ry ------- FeSe.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.823502 0.000000 14883.056333 14888.879835 :RTO002: 2 54.271660 0.000000 39112.288616 39166.560275 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 6.6149355 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0448773 :NTO002: TOTAL CHARGE IN SPHERE 2 = 31.6463033 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 120.00000 119.99730 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 6.6176655 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0450578 :OTO002: TOTAL CHARGE IN SPHERE 2 = 31.6461095 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 120.00000 120.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0001394 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0001708 :DIS : CHARGE DISTANCE ( 0.0001708 for atom 2 spin 1) 0.0001551 :BIG check (qbig,qrms,qtot) 0.569D-04 0.110D-03 0.155D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 8.77611 DISTAN 0.0001029 :CHARG: CLM CHARGE TOTAL 3.20593 DISTAN 0.0001134 :REDuction and DMIX in Broyd: 1.0997 0.2000 :INFO : Dynamic rescale 0.323D+01 :INFO : Number of Memory Steps 8 Skipping 416 :INFO : Reduction 0.9959 Expected 0.0052 Next 0.0039 All 0.9957 :INFO : Bounds 0.553D-01 0.200D+00 0.258D+02 0.553D-01 :DIRM : MEMORY 8/8 RESCALE 3.227 RED 0.996 PRED 0.005 NEXT 0.004 :INFO : DMIXM and Projections 0.553D-01 0.388D-02 :DIRP : |BROYD|= 0.131D-04 |PRATT|= 0.106D-03 ANGLE= 151.9 DEGREES :DIRB : |BROYD|= 0.529D-04 |PRATT|= 0.386D-03 ANGLE= 153.6 DEGREES MSEC1 MIXING SCHEME WITH 0.055 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 6.6176666 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0450578 :CTO002: TOTAL CHARGE IN SPHERE 2 = 31.6461089 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 120.00000 120.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14812.657714 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 370.075 0.000 0.000 370.075 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 0.000 370.075 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 370.075000000 partial forces ------- FeSe.scf0 -------- --------- :ITE941:941. ITERATION --------- :NATO : 2 INDEPENDEND AND 4 TOTAL ATOMS IN UNITCELL SUBSTANCE: FeSe LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.12881 7.12881 10.43450 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 530.28024 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 80 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.31323E+00 :EFG001: EFG = 0.43892 *10**21 V / m**2 V20 TOT/SRF= 0.38011 -0.05152 V22 TOT/SRF= 0.00000 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 = 0.13068E+00 :EFG002: EFG = -4.17244 *10**21 V / m**2 V20 TOT/SRF= -3.61344 0.01019 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 2.08622 0.00000 0.00000 2.08622 0.00000 0.00000 0.00000 2.08622 0.00000 0.00000 2.08622 0.00000 0.00000 0.00000 -4.17244 0.00000 0.00000 -4.17244 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 1788.178 0.000 0.000 1788.178 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.5518349E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.5518349E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4442741E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4442741E-03 :DEN : DENSITY INTEGRALS = -6223.967739 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.65958 0.65243 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.42731 -0.65958 -0.76773 v5,v5c,v5x 0.17316 0.65243 -0.47927 :VZERY:v0,v0c,v0x -0.69293 0.00000 -0.69293 v5,v5c,v5x -0.69293 0.00000 -0.69293 :VZERX:v0,v0c,v0x 0.07548 0.75342 -0.67794 v5,v5c,v5x 0.07548 0.75342 -0.67794 ------- FeSe.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5675 E(BOTTOM)= -3.605 E(TOP)= -3.530 LOCAL ORBITAL :E2_0001: E( 2)= 0.2400 E(BOTTOM)= -0.010 E(TOP)= 0.490 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Se :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= 0.3000 APW+lo :E2_0002: E( 2)= -3.1250 E(BOTTOM)= -3.160 E(TOP)= -3.090 LOCAL ORBITAL :E0_0002: E( 0)= -1.0100 E(BOTTOM)= -1.550 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 551LOs: 54 RKM= 7.99 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5712024 -3.5712024 -3.5627312 -3.5627312 -3.5591542 :EIG00006: -3.5572736 -3.1219337 -3.1218740 -3.1214199 -3.1213990 :EIG00011: -3.1210032 -3.1210032 -3.1209551 -3.1209551 -3.1202922 :EIG00016: -3.1202488 -0.6606979 -0.5692825 -0.0391563 0.0781383 :EIG00021: 0.0948388 0.0948388 0.1505785 0.1593243 0.1593243 :EIG00026: 0.2838498 0.2867218 0.3286241 0.3443817 0.3443817 :EIG00031: 0.3776881 0.4275827 0.5278097 0.5278097 0.5881664 :EIG00036: 0.7358745 0.7979947 0.8921013 0.8921013 0.9149957 :EIG00041: 1.2866179 1.3448858 1.3577214 1.3698371 1.3754518 :EIG00046: 1.3789786 1.3789786 1.4300488 1.4677027 1.4677027 :EIG00051: 1.5869311 1.5869311 1.6774074 1.7093429 1.8901937 :EIG00056: 1.9654900 ******************************************************** :KPT : NUMBER OF K-POINTS: 819 ------- FeSe.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00022: 22 0.082133 0.146877 2.00000000 :BAN00023: 23 0.100496 0.157892 2.00000000 :BAN00024: 24 0.121271 0.179319 2.00000000 :BAN00025: 25 0.156571 0.240077 2.00000000 :BAN00026: 26 0.201445 0.287647 2.00000000 :BAN00027: 27 0.222451 0.300119 2.00000000 :BAN00028: 28 0.224641 0.328624 2.00000000 :BAN00029: 29 0.268310 0.358314 1.92531473 :BAN00030: 30 0.268310 0.358314 1.86087225 :BAN00031: 31 0.305792 0.453923 0.11785415 :BAN00032: 32 0.306057 0.455157 0.09595887 :BAN00033: 33 0.392423 0.527810 0.00000000 :BAN00034: 34 0.392423 0.527810 0.00000000 :BAN00035: 35 0.588166 0.851674 0.00000000 :BAN00036: 36 0.695033 0.862283 0.00000000 :BAN00037: 37 0.771312 0.970621 0.00000000 Energy to separate low and high energystates: -0.08916 :NLDA : NUMBER OF ELECTRONS = 60.000 :FLDA : F E R M I - ENERGY = 0.82897 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 60.000 :FER : F E R M I - ENERGY = 0.42214 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.045809 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3851 6.4397 6.1768 0.0345 2.1286 4.3111 0.0000 1.3632 1.2255 1.2384 2.3496 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0624 -0.6213 6.0476 -3.5343 0.0564 -0.6158 0.0065 -0.7518 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3227 0.0522 0.3921 0.1027 6.1203 0.2525 0.0281 0.1457 :VZZ001: EFG INSIDE SPHERE 1 = 0.441050 UP TO R = 2.38000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.646702 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.4031 2.187110.0434 0.0107 0.7442 1.4429 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: 1.2991 -0.5904 0.0147 -0.6850 9.9819 -3.1211 0.0002 -2.7269 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.1040 0.0795 2.1724 0.1000 0.0615 0.2126 0.0105 0.2512 :VZZ002: EFG INSIDE SPHERE 2 = -4.135583 UP TO R = 2.11000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 60.000000 :SUM : SUM OF EIGENVALUES = -103.134469181 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 76.992968776 = 26.1542753139 sum_i Sigma_oo(i)*n(i)/2= 81.793175876 *n/2= 81.7847779636 :EORB -0.70438302032 ------- FeSe.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.460544737 Ry :2S 001: 2S -59.385499727 Ry :2PP001: 2P* -51.087575844 Ry :2P 001: 2P -50.170165610 Ry :3S 001: 3S -6.057399946 Ry 2.ATOM Se 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 1418.101 0.000 0.000 -1418.101 :1S 002: 1S -918.025154000 Ry :2S 002: 2S -117.290949715 Ry :2PP002: 2P* -105.138513250 Ry :2P 002: 2P -102.069136119 Ry :3S 002: 3S -14.904379991 Ry :3PP002: 3P* -10.749084328 Ry :3P 002: 3P -10.317537835 Ry ------- FeSe.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.823500 0.000000 14883.056333 14888.879832 :RTO002: 2 54.271663 0.000000 39112.288610 39166.560272 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 6.6149363 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0448759 :NTO002: TOTAL CHARGE IN SPHERE 2 = 31.6463042 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 120.00000 119.99730 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 6.6176666 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0450578 :OTO002: TOTAL CHARGE IN SPHERE 2 = 31.6461089 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 120.00000 120.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0001401 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0001723 :DIS : CHARGE DISTANCE ( 0.0001723 for atom 2 spin 1) 0.0001562 :BIG check (qbig,qrms,qtot) 0.574D-04 0.111D-03 0.156D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 8.77612 DISTAN 0.0001036 :CHARG: CLM CHARGE TOTAL 3.20593 DISTAN 0.0001143 :REDuction and DMIX in Broyd: 1.0997 0.2000 :INFO : Dynamic rescale 0.338D+01 :INFO : Number of Memory Steps 8 Skipping 417 :INFO : Reduction 1.0072 Expected 0.0039 Next 0.2608 All 1.0078 :INFO : Bounds 0.548D-01 0.200D+00 0.383D+00 0.548D-01 :DIRM : MEMORY 8/8 RESCALE 3.375 RED 1.007 PRED 0.004 NEXT 0.261 :INFO : DMIXM and Projections 0.548D-01 0.261D+00 :DIRP : |BROYD|= 0.199D-02 |PRATT|= 0.110D-03 ANGLE= 28.4 DEGREES :DIRB : |BROYD|= 0.622D-02 |PRATT|= 0.388D-03 ANGLE= 23.1 DEGREES MSEC1 MIXING SCHEME WITH 0.055 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 6.6176031 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0450178 :CTO002: TOTAL CHARGE IN SPHERE 2 = 31.6461806 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 120.00000 120.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14812.657714 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 370.077 0.000 0.000 370.077 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 0.000 370.077 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 370.077000000 partial forces ------- FeSe.scf0 -------- --------- :ITE942:942. ITERATION --------- :NATO : 2 INDEPENDEND AND 4 TOTAL ATOMS IN UNITCELL SUBSTANCE: FeSe LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.12881 7.12881 10.43450 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 530.28024 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 80 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.31322E+00 :EFG001: EFG = 0.40600 *10**21 V / m**2 V20 TOT/SRF= 0.35161 -0.05153 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.20300 0.00000 0.00000 -0.20300 0.00000 0.00000 0.00000 -0.20300 0.00000 0.00000 -0.20300 0.00000 0.00000 0.00000 0.40600 0.00000 0.00000 0.40600 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 Se VCOUL-ZERO = 0.13068E+00 :EFG002: EFG = -4.14408 *10**21 V / m**2 V20 TOT/SRF= -3.58888 0.01028 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 2.07204 0.00000 0.00000 2.07204 0.00000 0.00000 0.00000 2.07204 0.00000 0.00000 2.07204 0.00000 0.00000 0.00000 -4.14408 0.00000 0.00000 -4.14408 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 1784.718 0.000 0.000 1784.718 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.5501904E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.5501904E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4439784E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4439784E-03 :DEN : DENSITY INTEGRALS = -6223.968673 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.65956 0.65244 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.42736 -0.65956 -0.76780 v5,v5c,v5x 0.17318 0.65244 -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 0.07547 0.75341 -0.67795 v5,v5c,v5x 0.07547 0.75341 -0.67795 ------- FeSe.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5675 E(BOTTOM)= -3.605 E(TOP)= -3.530 LOCAL ORBITAL :E2_0001: E( 2)= 0.2350 E(BOTTOM)= -0.010 E(TOP)= 0.480 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Se :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= 0.3000 APW+lo :E2_0002: E( 2)= -3.1250 E(BOTTOM)= -3.160 E(TOP)= -3.090 LOCAL ORBITAL :E0_0002: E( 0)= -1.0100 E(BOTTOM)= -1.550 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 551LOs: 54 RKM= 7.99 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5712612 -3.5712612 -3.5627902 -3.5627902 -3.5590883 :EIG00006: -3.5572077 -3.1219041 -3.1218445 -3.1213901 -3.1213690 :EIG00011: -3.1209819 -3.1209819 -3.1209341 -3.1209341 -3.1202724 :EIG00016: -3.1202291 -0.6606853 -0.5692806 -0.0391632 0.0781005 :EIG00021: 0.0948466 0.0948466 0.1505157 0.1593343 0.1593343 :EIG00026: 0.2838862 0.2867523 0.3285568 0.3443862 0.3443862 :EIG00031: 0.3776247 0.4275728 0.5278399 0.5278399 0.5881667 :EIG00036: 0.7359117 0.7980574 0.8920851 0.8920851 0.9150173 :EIG00041: 1.2867626 1.3449007 1.3578007 1.3700054 1.3755019 :EIG00046: 1.3789890 1.3789890 1.4300502 1.4677996 1.4677996 :EIG00051: 1.5871130 1.5871130 1.6773823 1.7094550 1.8902315 :EIG00056: 1.9661676 ******************************************************** :KPT : NUMBER OF K-POINTS: 819 ------- FeSe.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00022: 22 0.082141 0.146876 2.00000000 :BAN00023: 23 0.100469 0.157833 2.00000000 :BAN00024: 24 0.121268 0.179329 2.00000000 :BAN00025: 25 0.156512 0.240037 2.00000000 :BAN00026: 26 0.201441 0.287684 2.00000000 :BAN00027: 27 0.222417 0.300142 2.00000000 :BAN00028: 28 0.224639 0.328557 2.00000000 :BAN00029: 29 0.268315 0.358319 1.92524410 :BAN00030: 30 0.268320 0.358319 1.86089407 :BAN00031: 31 0.305797 0.453928 0.11786318 :BAN00032: 32 0.306062 0.455162 0.09599865 :BAN00033: 33 0.392421 0.527840 0.00000000 :BAN00034: 34 0.392421 0.527840 0.00000000 :BAN00035: 35 0.588167 0.851692 0.00000000 :BAN00036: 36 0.695059 0.862299 0.00000000 :BAN00037: 37 0.771334 0.970666 0.00000000 Energy to separate low and high energystates: -0.08916 :NLDA : NUMBER OF ELECTRONS = 60.000 :FLDA : F E R M I - ENERGY = 0.82895 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 60.000 :FER : F E R M I - ENERGY = 0.42213 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.045820 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3851 6.4397 6.1768 0.0345 2.1286 4.3111 0.0000 1.3630 1.2259 1.2386 2.3493 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0624 -0.6213 6.0476 -3.5343 0.0564 -0.6158 0.0065 -0.7518 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3227 0.0522 0.3921 0.1026 6.1204 0.2525 0.0281 0.1457 :VZZ001: EFG INSIDE SPHERE 1 = 0.476984 UP TO R = 2.38000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.646662 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.4031 2.187110.0434 0.0107 0.7442 1.4429 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: 1.2991 -0.5904 0.0147 -0.6849 9.9819 -3.1211 0.0002 -2.7265 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.1040 0.0795 2.1724 0.1000 0.0615 0.2125 0.0105 0.2512 :VZZ002: EFG INSIDE SPHERE 2 = -4.137665 UP TO R = 2.11000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 60.000000 :SUM : SUM OF EIGENVALUES = -103.134369068 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 76.992968776 = 26.1542753139 sum_i Sigma_oo(i)*n(i)/2= 81.793175876 *n/2= 81.7847779636 :EORB -0.70438302032 ------- FeSe.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.460514280 Ry :2S 001: 2S -59.385499218 Ry :2PP001: 2P* -51.087571521 Ry :2P 001: 2P -50.170161631 Ry :3S 001: 3S -6.057417270 Ry 2.ATOM Se 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 1415.424 0.000 0.000 -1415.424 :1S 002: 1S -918.025138450 Ry :2S 002: 2S -117.290939259 Ry :2PP002: 2P* -105.138502635 Ry :2P 002: 2P -102.069125533 Ry :3S 002: 3S -14.904354624 Ry :3PP002: 3P* -10.749058967 Ry :3P 002: 3P -10.317512155 Ry ------- FeSe.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.823702 0.000000 14883.057792 14888.881494 :RTO002: 2 54.271632 0.000000 39112.288637 39166.560269 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 6.6149937 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0448873 :NTO002: TOTAL CHARGE IN SPHERE 2 = 31.6462642 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 120.00000 119.99730 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 6.6176031 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0450178 :OTO002: TOTAL CHARGE IN SPHERE 2 = 31.6461806 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 120.00000 120.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0002404 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000731 :DIS : CHARGE DISTANCE ( 0.0002404 for atom 1 spin 1) 0.0001568 :BIG check (qbig,qrms,qtot) 0.801D-04 0.126D-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 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 8.77567 DISTAN 0.0000464 :CHARG: CLM CHARGE TOTAL 3.20594 DISTAN 0.0000388 :REDuction and DMIX in Broyd: 1.0997 0.2000 :INFO : Dynamic rescale 0.332D+01 :INFO : Number of Memory Steps 8 Skipping 418 :INFO : Reduction 0.3973 Expected 0.2608 Next 0.9602 All 0.3489 :INFO : Bounds 0.110D+00 0.200D+00 0.104D+00 0.104D+00 :DIRM : MEMORY 8/8 RESCALE 3.316 RED 0.397 PRED 0.261 NEXT 0.960 :INFO : DMIXM and Projections 0.104D+00 0.960D+00 :DIRP : |BROYD|= 0.887D-04 |PRATT|= 0.923D-04 ANGLE= 32.4 DEGREES :DIRB : |BROYD|= 0.369D-03 |PRATT|= 0.257D-03 ANGLE= 43.8 DEGREES MSEC1 MIXING SCHEME WITH 0.104 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 6.6176317 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0450001 :CTO002: TOTAL CHARGE IN SPHERE 2 = 31.6461840 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 120.00000 120.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14812.657805 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 369.294 0.000 0.000 369.294 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 0.000 369.294 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 369.294000000 partial forces ------- FeSe.scf0 -------- --------- :ITE943:943. ITERATION --------- :NATO : 2 INDEPENDEND AND 4 TOTAL ATOMS IN UNITCELL SUBSTANCE: FeSe LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.12881 7.12881 10.43450 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 530.28024 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 80 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.31321E+00 :EFG001: EFG = 0.40584 *10**21 V / m**2 V20 TOT/SRF= 0.35147 -0.05155 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.20292 0.00000 0.00000 -0.20292 0.00000 0.00000 0.00000 -0.20292 0.00000 0.00000 -0.20292 0.00000 0.00000 0.00000 0.40584 0.00000 0.00000 0.40584 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 Se VCOUL-ZERO = 0.13069E+00 :EFG002: EFG = -4.14105 *10**21 V / m**2 V20 TOT/SRF= -3.58625 0.01030 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 2.07053 0.00000 0.00000 2.07053 0.00000 0.00000 0.00000 2.07053 0.00000 0.00000 2.07053 0.00000 0.00000 0.00000 -4.14105 0.00000 0.00000 -4.14105 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 1785.089 0.000 0.000 1785.089 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.5502291E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.5502291E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4440230E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4440230E-03 :DEN : DENSITY INTEGRALS = -6223.969621 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.65958 0.65245 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.42738 -0.65958 -0.76780 v5,v5c,v5x 0.17319 0.65245 -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 0.07547 0.75342 -0.67795 v5,v5c,v5x 0.07547 0.75342 -0.67795 ------- FeSe.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5675 E(BOTTOM)= -3.605 E(TOP)= -3.530 LOCAL ORBITAL :E2_0001: E( 2)= 0.2350 E(BOTTOM)= -0.010 E(TOP)= 0.480 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Se :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= 0.3000 APW+lo :E2_0002: E( 2)= -3.1250 E(BOTTOM)= -3.160 E(TOP)= -3.090 LOCAL ORBITAL :E0_0002: E( 0)= -1.0100 E(BOTTOM)= -1.550 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 551LOs: 54 RKM= 7.99 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5712636 -3.5712636 -3.5627925 -3.5627925 -3.5590884 :EIG00006: -3.5572077 -3.1218914 -3.1218318 -3.1213774 -3.1213563 :EIG00011: -3.1209703 -3.1209703 -3.1209225 -3.1209225 -3.1202612 :EIG00016: -3.1202179 -0.6606832 -0.5692778 -0.0391625 0.0780981 :EIG00021: 0.0948461 0.0948461 0.1505109 0.1593355 0.1593355 :EIG00026: 0.2838854 0.2867529 0.3285532 0.3443856 0.3443856 :EIG00031: 0.3776212 0.4275772 0.5278431 0.5278431 0.5881677 :EIG00036: 0.7359114 0.7980590 0.8920856 0.8920856 0.9150200 :EIG00041: 1.2867669 1.3449040 1.3578035 1.3700094 1.3755046 :EIG00046: 1.3789869 1.3789869 1.4300522 1.4678045 1.4678045 :EIG00051: 1.5871180 1.5871180 1.6773855 1.7094564 1.8902340 :EIG00056: 1.9661693 ******************************************************** :KPT : NUMBER OF K-POINTS: 819 ------- FeSe.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00022: 22 0.082141 0.146877 2.00000000 :BAN00023: 23 0.100468 0.157828 2.00000000 :BAN00024: 24 0.121267 0.179330 2.00000000 :BAN00025: 25 0.156507 0.240034 2.00000000 :BAN00026: 26 0.201439 0.287683 2.00000000 :BAN00027: 27 0.222414 0.300144 2.00000000 :BAN00028: 28 0.224636 0.328553 2.00000000 :BAN00029: 29 0.268312 0.358318 1.92524130 :BAN00030: 30 0.268317 0.358318 1.86090210 :BAN00031: 31 0.305795 0.453930 0.11785950 :BAN00032: 32 0.306060 0.455164 0.09599710 :BAN00033: 33 0.392419 0.527843 0.00000000 :BAN00034: 34 0.392419 0.527843 0.00000000 :BAN00035: 35 0.588168 0.851693 0.00000000 :BAN00036: 36 0.695062 0.862303 0.00000000 :BAN00037: 37 0.771337 0.970667 0.00000000 Energy to separate low and high energystates: -0.08916 :NLDA : NUMBER OF ELECTRONS = 60.000 :FLDA : F E R M I - ENERGY = 0.82895 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 60.000 :FER : F E R M I - ENERGY = 0.42199 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.046194 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3851 6.4396 6.1772 0.0345 2.1285 4.3111 0.0000 1.3628 1.2274 1.2394 2.3477 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0624 -0.6213 6.0476 -3.5343 0.0564 -0.6157 0.0065 -0.7518 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3227 0.0522 0.3920 0.1029 6.1208 0.2524 0.0281 0.1457 :VZZ001: EFG INSIDE SPHERE 1 = 0.596181 UP TO R = 2.38000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.646183 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.4031 2.186610.0434 0.0107 0.7442 1.4424 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: 1.2991 -0.5904 0.0147 -0.6849 9.9819 -3.1211 0.0002 -2.7265 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.1040 0.0795 2.1719 0.0999 0.0616 0.2124 0.0105 0.2512 :VZZ002: EFG INSIDE SPHERE 2 = -4.167136 UP TO R = 2.11000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 60.000000 :SUM : SUM OF EIGENVALUES = -103.136085521 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 76.974813233 = 26.151527207 sum_i Sigma_oo(i)*n(i)/2= 81.775940592 *n/2= 81.7800467403 :EORB -0.70635635909 ------- FeSe.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.460511518 Ry :2S 001: 2S -59.385494025 Ry :2PP001: 2P* -51.087566503 Ry :2P 001: 2P -50.170156599 Ry :3S 001: 3S -6.057418339 Ry 2.ATOM Se 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 1415.629 0.000 0.000 -1415.629 :1S 002: 1S -918.025114121 Ry :2S 002: 2S -117.290918020 Ry :2PP002: 2P* -105.138480768 Ry :2P 002: 2P -102.069103753 Ry :3S 002: 3S -14.904342341 Ry :3PP002: 3P* -10.749046714 Ry :3P 002: 3P -10.317500077 Ry ------- FeSe.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.823863 0.000000 14883.057614 14888.881477 :RTO002: 2 54.269606 0.000000 39112.288377 39166.557983 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 6.6152046 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0452604 :NTO002: TOTAL CHARGE IN SPHERE 2 = 31.6457857 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 120.00000 119.99730 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 6.6176317 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0450001 :OTO002: TOTAL CHARGE IN SPHERE 2 = 31.6461840 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 120.00000 120.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0002558 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0003590 :DIS : CHARGE DISTANCE ( 0.0003590 for atom 2 spin 1) 0.0003074 :BIG check (qbig,qrms,qtot) 0.120D-03 0.220D-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 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 8.77570 DISTAN 0.0001020 :CHARG: CLM CHARGE TOTAL 3.20594 DISTAN 0.0001149 :REDuction and DMIX in Broyd: 1.0994 0.2000 :INFO : Dynamic rescale 0.332D+01 :INFO : Number of Memory Steps 8 Skipping 419 :INFO : Reduction 2.6097 Expected 0.9602 Next 0.2766 All 2.8766 :INFO : Bounds 0.521D-01 0.200D+00 0.362D+00 0.521D-01 :DIRM : MEMORY 8/8 RESCALE 3.317 RED 2.610 PRED 0.960 NEXT 0.277 :INFO : DMIXM and Projections 0.521D-01 0.277D+00 :DIRP : |BROYD|= 0.946D-04 |PRATT|= 0.101D-03 ANGLE= 56.0 DEGREES :DIRB : |BROYD|= 0.239D-03 |PRATT|= 0.369D-03 ANGLE= 61.9 DEGREES MSEC1 MIXING SCHEME WITH 0.052 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 6.6176191 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0450128 :CTO002: TOTAL CHARGE IN SPHERE 2 = 31.6461777 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 120.00000 120.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14812.661716 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 369.460 0.000 0.000 369.460 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 369.460 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 369.460000000 partial forces ------- FeSe.scf0 -------- --------- :ITE944:944. ITERATION --------- :NATO : 2 INDEPENDEND AND 4 TOTAL ATOMS IN UNITCELL SUBSTANCE: FeSe LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.12881 7.12881 10.43450 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 530.28024 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 80 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.31322E+00 :EFG001: EFG = 0.40820 *10**21 V / m**2 V20 TOT/SRF= 0.35351 -0.05154 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.20410 0.00000 0.00000 -0.20410 0.00000 0.00000 0.00000 -0.20410 0.00000 0.00000 -0.20410 0.00000 0.00000 0.00000 0.40820 0.00000 0.00000 0.40820 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 Se VCOUL-ZERO = 0.13068E+00 :EFG002: EFG = -4.14358 *10**21 V / m**2 V20 TOT/SRF= -3.58844 0.01028 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 2.07179 0.00000 0.00000 2.07179 0.00000 0.00000 0.00000 2.07179 0.00000 0.00000 2.07179 0.00000 0.00000 0.00000 -4.14358 0.00000 0.00000 -4.14358 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 1785.118 0.000 0.000 1785.118 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.5502917E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.5502917E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4440227E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4440227E-03 :DEN : DENSITY INTEGRALS = -6223.969076 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.65957 0.65244 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.42737 -0.65957 -0.76780 v5,v5c,v5x 0.17318 0.65244 -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 0.07547 0.75341 -0.67795 v5,v5c,v5x 0.07547 0.75341 -0.67795 ------- FeSe.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5675 E(BOTTOM)= -3.605 E(TOP)= -3.530 LOCAL ORBITAL :E2_0001: E( 2)= 0.2350 E(BOTTOM)= -0.010 E(TOP)= 0.480 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Se :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= 0.3000 APW+lo :E2_0002: E( 2)= -3.1250 E(BOTTOM)= -3.160 E(TOP)= -3.090 LOCAL ORBITAL :E0_0002: E( 0)= -1.0100 E(BOTTOM)= -1.550 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 551LOs: 54 RKM= 7.99 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5712570 -3.5712570 -3.5627859 -3.5627859 -3.5590911 :EIG00006: -3.5572104 -3.1219005 -3.1218409 -3.1213865 -3.1213655 :EIG00011: -3.1209785 -3.1209785 -3.1209308 -3.1209308 -3.1202692 :EIG00016: -3.1202259 -0.6606849 -0.5692801 -0.0391624 0.0781024 :EIG00021: 0.0948465 0.0948465 0.1505186 0.1593347 0.1593347 :EIG00026: 0.2838849 0.2867518 0.3285610 0.3443868 0.3443868 :EIG00031: 0.3776289 0.4275758 0.5278413 0.5278413 0.5881674 :EIG00036: 0.7359138 0.7980571 0.8920866 0.8920866 0.9150176 :EIG00041: 1.2867650 1.3449017 1.3578015 1.3700079 1.3755042 :EIG00046: 1.3789888 1.3789888 1.4300512 1.4678019 1.4678019 :EIG00051: 1.5871154 1.5871154 1.6773858 1.7094559 1.8902342 :EIG00056: 1.9661703 ******************************************************** :KPT : NUMBER OF K-POINTS: 819 ------- FeSe.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00022: 22 0.082141 0.146877 2.00000000 :BAN00023: 23 0.100471 0.157836 2.00000000 :BAN00024: 24 0.121268 0.179329 2.00000000 :BAN00025: 25 0.156514 0.240039 2.00000000 :BAN00026: 26 0.201442 0.287682 2.00000000 :BAN00027: 27 0.222419 0.300142 2.00000000 :BAN00028: 28 0.224639 0.328561 2.00000000 :BAN00029: 29 0.268315 0.358319 1.92524779 :BAN00030: 30 0.268319 0.358319 1.86089551 :BAN00031: 31 0.305797 0.453930 0.11786113 :BAN00032: 32 0.306062 0.455164 0.09599557 :BAN00033: 33 0.392422 0.527841 0.00000000 :BAN00034: 34 0.392422 0.527841 0.00000000 :BAN00035: 35 0.588167 0.851692 0.00000000 :BAN00036: 36 0.695062 0.862302 0.00000000 :BAN00037: 37 0.771336 0.970667 0.00000000 Energy to separate low and high energystates: -0.08916 :NLDA : NUMBER OF ELECTRONS = 60.000 :FLDA : F E R M I - ENERGY = 0.82895 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 60.000 :FER : F E R M I - ENERGY = 0.42199 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.046162 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3851 6.4396 6.1772 0.0345 2.1285 4.3110 0.0000 1.3628 1.2273 1.2393 2.3477 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0624 -0.6213 6.0476 -3.5343 0.0564 -0.6157 0.0065 -0.7518 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3227 0.0522 0.3920 0.1029 6.1208 0.2524 0.0281 0.1457 :VZZ001: EFG INSIDE SPHERE 1 = 0.593555 UP TO R = 2.38000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.646205 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.4031 2.186610.0434 0.0107 0.7442 1.4425 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: 1.2991 -0.5904 0.0147 -0.6849 9.9819 -3.1211 0.0002 -2.7265 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.1040 0.0795 2.1719 0.0999 0.0616 0.2124 0.0105 0.2513 :VZZ002: EFG INSIDE SPHERE 2 = -4.167085 UP TO R = 2.11000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 60.000000 :SUM : SUM OF EIGENVALUES = -103.136184021 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 76.974813233 = 26.151527207 sum_i Sigma_oo(i)*n(i)/2= 81.775940592 *n/2= 81.7800467403 :EORB -0.70635635909 ------- FeSe.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.460512857 Ry :2S 001: 2S -59.385494551 Ry :2PP001: 2P* -51.087567190 Ry :2P 001: 2P -50.170157271 Ry :3S 001: 3S -6.057415091 Ry 2.ATOM Se 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 1415.698 0.000 0.000 -1415.698 :1S 002: 1S -918.025130817 Ry :2S 002: 2S -117.290932098 Ry :2PP002: 2P* -105.138495314 Ry :2P 002: 2P -102.069118233 Ry :3S 002: 3S -14.904351157 Ry :3PP002: 3P* -10.749055515 Ry :3P 002: 3P -10.317508781 Ry ------- FeSe.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.823813 0.000000 14883.057545 14888.881358 :RTO002: 2 54.269641 0.000000 39112.288560 39166.558201 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 6.6152250 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0452288 :NTO002: TOTAL CHARGE IN SPHERE 2 = 31.6458071 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 120.00000 119.99730 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 6.6176191 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0450128 :OTO002: TOTAL CHARGE IN SPHERE 2 = 31.6461777 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 120.00000 120.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0002257 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0003371 :DIS : CHARGE DISTANCE ( 0.0003371 for atom 2 spin 1) 0.0002814 :BIG check (qbig,qrms,qtot) 0.112D-03 0.203D-03 0.281D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 8.77572 DISTAN 0.0000983 :CHARG: CLM CHARGE TOTAL 3.20594 DISTAN 0.0001106 :REDuction and DMIX in Broyd: 1.0994 0.2000 :INFO : Dynamic rescale 0.332D+01 :INFO : Number of Memory Steps 8 Skipping 420 :INFO : Reduction 0.9627 Expected 0.2766 Next 0.2801 All 0.9624 :INFO : Bounds 0.541D-01 0.200D+00 0.357D+00 0.541D-01 :DIRM : MEMORY 8/8 RESCALE 3.321 RED 0.963 PRED 0.277 NEXT 0.280 :INFO : DMIXM and Projections 0.541D-01 0.280D+00 :DIRP : |BROYD|= 0.832D-04 |PRATT|= 0.102D-03 ANGLE= 124.4 DEGREES :DIRB : |BROYD|= 0.293D-03 |PRATT|= 0.369D-03 ANGLE= 133.0 DEGREES MSEC1 MIXING SCHEME WITH 0.054 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 6.6176356 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0449975 :CTO002: TOTAL CHARGE IN SPHERE 2 = 31.6461848 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 120.00000 120.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14812.661709 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 369.420 0.000 0.000 369.420 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 369.420 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 369.420000000 partial forces ------- FeSe.scf0 -------- --------- :ITE945:945. ITERATION --------- :NATO : 2 INDEPENDEND AND 4 TOTAL ATOMS IN UNITCELL SUBSTANCE: FeSe LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.12881 7.12881 10.43450 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 530.28024 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 80 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.31321E+00 :EFG001: EFG = 0.40567 *10**21 V / m**2 V20 TOT/SRF= 0.35132 -0.05155 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.20284 0.00000 0.00000 -0.20284 0.00000 0.00000 0.00000 -0.20284 0.00000 0.00000 -0.20284 0.00000 0.00000 0.00000 0.40567 0.00000 0.00000 0.40567 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 Se VCOUL-ZERO = 0.13069E+00 :EFG002: EFG = -4.14077 *10**21 V / m**2 V20 TOT/SRF= -3.58601 0.01030 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 2.07039 0.00000 0.00000 2.07039 0.00000 0.00000 0.00000 2.07039 0.00000 0.00000 2.07039 0.00000 0.00000 0.00000 -4.14077 0.00000 0.00000 -4.14077 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 1785.172 0.000 0.000 1785.172 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.5502630E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.5502630E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4440350E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4440350E-03 :DEN : DENSITY INTEGRALS = -6223.969932 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.65959 0.65245 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.42739 -0.65959 -0.76780 v5,v5c,v5x 0.17319 0.65245 -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 0.07547 0.75342 -0.67795 v5,v5c,v5x 0.07547 0.75342 -0.67795 ------- FeSe.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5675 E(BOTTOM)= -3.605 E(TOP)= -3.530 LOCAL ORBITAL :E2_0001: E( 2)= 0.2350 E(BOTTOM)= -0.010 E(TOP)= 0.480 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Se :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= 0.3000 APW+lo :E2_0002: E( 2)= -3.1250 E(BOTTOM)= -3.160 E(TOP)= -3.090 LOCAL ORBITAL :E0_0002: E( 0)= -1.0100 E(BOTTOM)= -1.550 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 551LOs: 54 RKM= 7.99 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5712620 -3.5712620 -3.5627909 -3.5627909 -3.5590865 :EIG00006: -3.5572058 -3.1218887 -3.1218291 -3.1213747 -3.1213536 :EIG00011: -3.1209678 -3.1209678 -3.1209200 -3.1209200 -3.1202588 :EIG00016: -3.1202155 -0.6606827 -0.5692772 -0.0391619 0.0780986 :EIG00021: 0.0948469 0.0948469 0.1505115 0.1593362 0.1593362 :EIG00026: 0.2838864 0.2867541 0.3285543 0.3443869 0.3443869 :EIG00031: 0.3776224 0.4275785 0.5278446 0.5278446 0.5881681 :EIG00036: 0.7359120 0.7980596 0.8920860 0.8920860 0.9150205 :EIG00041: 1.2867680 1.3449046 1.3578041 1.3700105 1.3755053 :EIG00046: 1.3789868 1.3789868 1.4300526 1.4678056 1.4678056 :EIG00051: 1.5871192 1.5871192 1.6773864 1.7094570 1.8902347 :EIG00056: 1.9661703 ******************************************************** :KPT : NUMBER OF K-POINTS: 819 ------- FeSe.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00022: 22 0.082142 0.146878 2.00000000 :BAN00023: 23 0.100469 0.157829 2.00000000 :BAN00024: 24 0.121268 0.179330 2.00000000 :BAN00025: 25 0.156508 0.240035 2.00000000 :BAN00026: 26 0.201440 0.287684 2.00000000 :BAN00027: 27 0.222415 0.300145 2.00000000 :BAN00028: 28 0.224637 0.328554 2.00000000 :BAN00029: 29 0.268313 0.358319 1.92524133 :BAN00030: 30 0.268318 0.358319 1.86090206 :BAN00031: 31 0.305796 0.453931 0.11785922 :BAN00032: 32 0.306061 0.455165 0.09599739 :BAN00033: 33 0.392421 0.527845 0.00000000 :BAN00034: 34 0.392421 0.527845 0.00000000 :BAN00035: 35 0.588168 0.851693 0.00000000 :BAN00036: 36 0.695063 0.862304 0.00000000 :BAN00037: 37 0.771338 0.970668 0.00000000 Energy to separate low and high energystates: -0.08916 :NLDA : NUMBER OF ELECTRONS = 60.000 :FLDA : F E R M I - ENERGY = 0.82895 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 60.000 :FER : F E R M I - ENERGY = 0.42199 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.046192 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3851 6.4396 6.1772 0.0345 2.1285 4.3111 0.0000 1.3628 1.2274 1.2394 2.3477 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0624 -0.6213 6.0476 -3.5343 0.0564 -0.6157 0.0065 -0.7518 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3227 0.0522 0.3920 0.1029 6.1208 0.2524 0.0281 0.1457 :VZZ001: EFG INSIDE SPHERE 1 = 0.596298 UP TO R = 2.38000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.646182 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.4031 2.186610.0434 0.0107 0.7442 1.4424 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: 1.2991 -0.5904 0.0147 -0.6849 9.9819 -3.1211 0.0002 -2.7265 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.1040 0.0795 2.1719 0.0999 0.0616 0.2124 0.0105 0.2513 :VZZ002: EFG INSIDE SPHERE 2 = -4.167157 UP TO R = 2.11000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 60.000000 :SUM : SUM OF EIGENVALUES = -103.135991857 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 76.974813233 = 26.151527207 sum_i Sigma_oo(i)*n(i)/2= 81.775940592 *n/2= 81.7800467403 :EORB -0.70635635909 ------- FeSe.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.460508614 Ry :2S 001: 2S -59.385490160 Ry :2PP001: 2P* -51.087562717 Ry :2P 001: 2P -50.170152807 Ry :3S 001: 3S -6.057416443 Ry 2.ATOM Se 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 1415.677 0.000 0.000 -1415.677 :1S 002: 1S -918.025108785 Ry :2S 002: 2S -117.290913403 Ry :2PP002: 2P* -105.138476007 Ry :2P 002: 2P -102.069099012 Ry :3S 002: 3S -14.904339729 Ry :3PP002: 3P* -10.749044109 Ry :3P 002: 3P -10.317497510 Ry ------- FeSe.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.823876 0.000000 14883.057566 14888.881442 :RTO002: 2 54.269601 0.000000 39112.288322 39166.557923 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 6.6152096 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0452586 :NTO002: TOTAL CHARGE IN SPHERE 2 = 31.6457849 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 120.00000 119.99730 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 6.6176356 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0449975 :OTO002: TOTAL CHARGE IN SPHERE 2 = 31.6461848 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 120.00000 120.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0002667 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0003592 :DIS : CHARGE DISTANCE ( 0.0003592 for atom 2 spin 1) 0.0003130 :BIG check (qbig,qrms,qtot) 0.120D-03 0.224D-03 0.313D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 8.77571 DISTAN 0.0001019 :CHARG: CLM CHARGE TOTAL 3.20594 DISTAN 0.0001169 :REDuction and DMIX in Broyd: 1.0994 0.2000 :INFO : Dynamic rescale 0.333D+01 :INFO : Number of Memory Steps 8 Skipping 421 :INFO : Reduction 1.0472 Expected 0.2801 Next 0.2387 All 1.0556 :INFO : Bounds 0.513D-01 0.200D+00 0.419D+00 0.513D-01 :DIRM : MEMORY 8/8 RESCALE 3.327 RED 1.047 PRED 0.280 NEXT 0.239 :INFO : DMIXM and Projections 0.513D-01 0.239D+00 :DIRP : |BROYD|= 0.336D-03 |PRATT|= 0.100D-03 ANGLE= 134.4 DEGREES :DIRB : |BROYD|= 0.958D-03 |PRATT|= 0.369D-03 ANGLE= 141.0 DEGREES MSEC1 MIXING SCHEME WITH 0.051 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 6.6176472 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0449641 :CTO002: TOTAL CHARGE IN SPHERE 2 = 31.6462123 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 120.00000 120.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14812.661715 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 369.495 0.000 0.000 369.495 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 369.495 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 369.495000000 partial forces ------- FeSe.scf0 -------- --------- :ITE946:946. ITERATION --------- :NATO : 2 INDEPENDEND AND 4 TOTAL ATOMS IN UNITCELL SUBSTANCE: FeSe LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.12881 7.12881 10.43450 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 530.28024 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 80 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.31319E+00 :EFG001: EFG = 0.39488 *10**21 V / m**2 V20 TOT/SRF= 0.34198 -0.05155 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.19744 0.00000 0.00000 -0.19744 0.00000 0.00000 0.00000 -0.19744 0.00000 0.00000 -0.19744 0.00000 0.00000 0.00000 0.39488 0.00000 0.00000 0.39488 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 Se VCOUL-ZERO = 0.13070E+00 :EFG002: EFG = -4.13102 *10**21 V / m**2 V20 TOT/SRF= -3.57757 0.01033 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 2.06551 0.00000 0.00000 2.06551 0.00000 0.00000 0.00000 2.06551 0.00000 0.00000 2.06551 0.00000 0.00000 0.00000 -4.13102 0.00000 0.00000 -4.13102 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 1784.912 0.000 0.000 1784.912 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.5501146E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.5501146E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4440506E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4440506E-03 :DEN : DENSITY INTEGRALS = -6223.972650 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.65962 0.65248 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.42743 -0.65962 -0.76781 v5,v5c,v5x 0.17321 0.65248 -0.47927 :VZERY:v0,v0c,v0x -0.69293 0.00000 -0.69293 v5,v5c,v5x -0.69293 0.00000 -0.69293 :VZERX:v0,v0c,v0x 0.07547 0.75343 -0.67796 v5,v5c,v5x 0.07547 0.75343 -0.67796 ------- FeSe.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5675 E(BOTTOM)= -3.605 E(TOP)= -3.530 LOCAL ORBITAL :E2_0001: E( 2)= 0.2350 E(BOTTOM)= -0.010 E(TOP)= 0.480 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Se :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= 0.3000 APW+lo :E2_0002: E( 2)= -3.1250 E(BOTTOM)= -3.160 E(TOP)= -3.090 LOCAL ORBITAL :E0_0002: E( 0)= -1.0100 E(BOTTOM)= -1.550 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 551LOs: 54 RKM= 7.99 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5712655 -3.5712655 -3.5627942 -3.5627942 -3.5590522 :EIG00006: -3.5571715 -3.1218595 -3.1217999 -3.1213454 -3.1213243 :EIG00011: -3.1209418 -3.1209418 -3.1208940 -3.1208940 -3.1202339 :EIG00016: -3.1201906 -0.6606749 -0.5692672 -0.0391573 0.0780930 :EIG00021: 0.0948558 0.0948558 0.1504995 0.1593443 0.1593443 :EIG00026: 0.2839044 0.2867722 0.3285441 0.3443985 0.3443985 :EIG00031: 0.3776131 0.4275860 0.5278600 0.5278600 0.5881711 :EIG00036: 0.7359107 0.7980712 0.8920852 0.8920852 0.9150296 :EIG00041: 1.2867767 1.3449129 1.3578124 1.3700171 1.3755082 :EIG00046: 1.3789839 1.3789839 1.4300565 1.4678148 1.4678148 :EIG00051: 1.5871298 1.5871298 1.6773869 1.7094622 1.8902357 :EIG00056: 1.9661719 ******************************************************** :KPT : NUMBER OF K-POINTS: 819 ------- FeSe.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00022: 22 0.082151 0.146883 2.00000000 :BAN00023: 23 0.100468 0.157818 2.00000000 :BAN00024: 24 0.121272 0.179338 2.00000000 :BAN00025: 25 0.156496 0.240031 2.00000000 :BAN00026: 26 0.201446 0.287702 2.00000000 :BAN00027: 27 0.222410 0.300162 2.00000000 :BAN00028: 28 0.224643 0.328544 2.00000000 :BAN00029: 29 0.268317 0.358329 1.92522173 :BAN00030: 30 0.268329 0.358329 1.86090822 :BAN00031: 31 0.305810 0.453939 0.11785922 :BAN00032: 32 0.306075 0.455174 0.09601084 :BAN00033: 33 0.392428 0.527860 0.00000000 :BAN00034: 34 0.392428 0.527860 0.00000000 :BAN00035: 35 0.588171 0.851697 0.00000000 :BAN00036: 36 0.695071 0.862308 0.00000000 :BAN00037: 37 0.771342 0.970672 0.00000000 Energy to separate low and high energystates: -0.08916 :NLDA : NUMBER OF ELECTRONS = 60.000 :FLDA : F E R M I - ENERGY = 0.82896 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 60.000 :FER : F E R M I - ENERGY = 0.42199 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.046209 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3851 6.4396 6.1772 0.0345 2.1285 4.3111 0.0000 1.3628 1.2275 1.2394 2.3476 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0624 -0.6213 6.0476 -3.5343 0.0564 -0.6157 0.0065 -0.7518 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3227 0.0522 0.3920 0.1029 6.1208 0.2524 0.0281 0.1458 :VZZ001: EFG INSIDE SPHERE 1 = 0.607464 UP TO R = 2.38000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.646149 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.4031 2.186610.0434 0.0107 0.7442 1.4424 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: 1.2991 -0.5904 0.0147 -0.6849 9.9819 -3.1210 0.0002 -2.7265 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.1040 0.0795 2.1718 0.0999 0.0616 0.2124 0.0105 0.2513 :VZZ002: EFG INSIDE SPHERE 2 = -4.167822 UP TO R = 2.11000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 60.000000 :SUM : SUM OF EIGENVALUES = -103.135184793 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 76.974813233 = 26.151527207 sum_i Sigma_oo(i)*n(i)/2= 81.775940592 *n/2= 81.7800467403 :EORB -0.70635635909 ------- FeSe.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.460477832 Ry :2S 001: 2S -59.385458921 Ry :2PP001: 2P* -51.087531174 Ry :2P 001: 2P -50.170121298 Ry :3S 001: 3S -6.057405710 Ry 2.ATOM Se 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 1415.342 0.000 0.000 -1415.342 :1S 002: 1S -918.025064132 Ry :2S 002: 2S -117.290875528 Ry :2PP002: 2P* -105.138437037 Ry :2P 002: 2P -102.069060197 Ry :3S 002: 3S -14.904311979 Ry :3PP002: 3P* -10.749016407 Ry :3P 002: 3P -10.317469995 Ry ------- FeSe.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.824023 0.000000 14883.057569 14888.881592 :RTO002: 2 54.269425 0.000000 39112.287954 39166.557380 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 6.6152429 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0452754 :NTO002: TOTAL CHARGE IN SPHERE 2 = 31.6457515 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 120.00000 119.99730 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 6.6176472 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0449641 :OTO002: TOTAL CHARGE IN SPHERE 2 = 31.6462123 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 120.00000 120.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0003830 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0004090 :DIS : CHARGE DISTANCE ( 0.0004090 for atom 2 spin 1) 0.0003960 :BIG check (qbig,qrms,qtot) 0.136D-03 0.280D-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 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 8.77565 DISTAN 0.0001175 :CHARG: CLM CHARGE TOTAL 3.20594 DISTAN 0.0001396 :REDuction and DMIX in Broyd: 1.0992 0.2000 :INFO : Dynamic rescale 0.334D+01 :INFO : Number of Memory Steps 8 Skipping 422 :INFO : Reduction 1.1737 Expected 0.2387 Next 0.1776 All 1.1913 :INFO : Bounds 0.430D-01 0.200D+00 0.563D+00 0.430D-01 :DIRM : MEMORY 8/8 RESCALE 3.340 RED 1.174 PRED 0.239 NEXT 0.178 :INFO : DMIXM and Projections 0.430D-01 0.178D+00 :DIRP : |BROYD|= 0.140D-03 |PRATT|= 0.972D-04 ANGLE= 150.4 DEGREES :DIRB : |BROYD|= 0.315D-03 |PRATT|= 0.369D-03 ANGLE= 145.3 DEGREES MSEC1 MIXING SCHEME WITH 0.043 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 6.6176322 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0449602 :CTO002: TOTAL CHARGE IN SPHERE 2 = 31.6462237 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 120.00000 120.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14812.661718 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 369.570 0.000 0.000 369.570 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 369.570 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 369.570000000 partial forces ------- FeSe.scf0 -------- --------- :ITE947:947. ITERATION --------- :NATO : 2 INDEPENDEND AND 4 TOTAL ATOMS IN UNITCELL SUBSTANCE: FeSe LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.12881 7.12881 10.43450 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 530.28024 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 80 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.31319E+00 :EFG001: EFG = 0.39035 *10**21 V / m**2 V20 TOT/SRF= 0.33806 -0.05154 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.19518 0.00000 0.00000 -0.19518 0.00000 0.00000 0.00000 -0.19518 0.00000 0.00000 -0.19518 0.00000 0.00000 0.00000 0.39035 0.00000 0.00000 0.39035 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 Se VCOUL-ZERO = 0.13070E+00 :EFG002: EFG = -4.12885 *10**21 V / m**2 V20 TOT/SRF= -3.57569 0.01033 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 2.06442 0.00000 0.00000 2.06442 0.00000 0.00000 0.00000 2.06442 0.00000 0.00000 2.06442 0.00000 0.00000 0.00000 -4.12885 0.00000 0.00000 -4.12885 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 1784.641 0.000 0.000 1784.641 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.5500442E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.5500442E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4440270E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4440270E-03 :DEN : DENSITY INTEGRALS = -6223.972886 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.65963 0.65248 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.42744 -0.65963 -0.76781 v5,v5c,v5x 0.17321 0.65248 -0.47927 :VZERY:v0,v0c,v0x -0.69293 0.00000 -0.69293 v5,v5c,v5x -0.69293 0.00000 -0.69293 :VZERX:v0,v0c,v0x 0.07546 0.75343 -0.67796 v5,v5c,v5x 0.07546 0.75343 -0.67796 ------- FeSe.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5675 E(BOTTOM)= -3.605 E(TOP)= -3.530 LOCAL ORBITAL :E2_0001: E( 2)= 0.2350 E(BOTTOM)= -0.010 E(TOP)= 0.480 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Se :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= 0.3000 APW+lo :E2_0002: E( 2)= -3.1250 E(BOTTOM)= -3.160 E(TOP)= -3.090 LOCAL ORBITAL :E0_0002: E( 0)= -1.0100 E(BOTTOM)= -1.550 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 551LOs: 54 RKM= 7.99 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5712693 -3.5712693 -3.5627980 -3.5627980 -3.5590413 :EIG00006: -3.5571606 -3.1218559 -3.1217963 -3.1213416 -3.1213206 :EIG00011: -3.1209386 -3.1209386 -3.1208908 -3.1208908 -3.1202309 :EIG00016: -3.1201876 -0.6606727 -0.5692644 -0.0391558 0.0780908 :EIG00021: 0.0948583 0.0948583 0.1504946 0.1593463 0.1593463 :EIG00026: 0.2839096 0.2867770 0.3285386 0.3444012 0.3444012 :EIG00031: 0.3776077 0.4275866 0.5278632 0.5278632 0.5881716 :EIG00036: 0.7359092 0.7980740 0.8920844 0.8920844 0.9150311 :EIG00041: 1.2867775 1.3449137 1.3578142 1.3700170 1.3755076 :EIG00046: 1.3789833 1.3789833 1.4300567 1.4678156 1.4678156 :EIG00051: 1.5871312 1.5871312 1.6773856 1.7094631 1.8902352 :EIG00056: 1.9661707 ******************************************************** :KPT : NUMBER OF K-POINTS: 819 ------- FeSe.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00022: 22 0.082153 0.146883 2.00000000 :BAN00023: 23 0.100467 0.157813 2.00000000 :BAN00024: 24 0.121273 0.179340 2.00000000 :BAN00025: 25 0.156492 0.240029 2.00000000 :BAN00026: 26 0.201448 0.287707 2.00000000 :BAN00027: 27 0.222408 0.300166 2.00000000 :BAN00028: 28 0.224645 0.328539 2.00000000 :BAN00029: 29 0.268317 0.358332 1.92521546 :BAN00030: 30 0.268331 0.358332 1.86091165 :BAN00031: 31 0.305813 0.453941 0.11786297 :BAN00032: 32 0.306078 0.455175 0.09601803 :BAN00033: 33 0.392430 0.527863 0.00000000 :BAN00034: 34 0.392430 0.527863 0.00000000 :BAN00035: 35 0.588172 0.851698 0.00000000 :BAN00036: 36 0.695072 0.862308 0.00000000 :BAN00037: 37 0.771342 0.970672 0.00000000 Energy to separate low and high energystates: -0.08916 :NLDA : NUMBER OF ELECTRONS = 60.000 :FLDA : F E R M I - ENERGY = 0.82896 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 60.000 :FER : F E R M I - ENERGY = 0.42199 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.046212 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3851 6.4396 6.1772 0.0345 2.1285 4.3111 0.0000 1.3627 1.2275 1.2394 2.3475 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0624 -0.6213 6.0476 -3.5343 0.0564 -0.6157 0.0065 -0.7518 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3227 0.0522 0.3920 0.1029 6.1208 0.2524 0.0281 0.1458 :VZZ001: EFG INSIDE SPHERE 1 = 0.611853 UP TO R = 2.38000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.646140 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.4031 2.186610.0434 0.0107 0.7442 1.4424 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: 1.2991 -0.5904 0.0147 -0.6849 9.9819 -3.1210 0.0002 -2.7265 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.1040 0.0795 2.1718 0.0999 0.0616 0.2124 0.0105 0.2513 :VZZ002: EFG INSIDE SPHERE 2 = -4.167921 UP TO R = 2.11000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 60.000000 :SUM : SUM OF EIGENVALUES = -103.135074376 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 76.974813233 = 26.151527207 sum_i Sigma_oo(i)*n(i)/2= 81.775940592 *n/2= 81.7800467403 :EORB -0.70635635909 ------- FeSe.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.460473899 Ry :2S 001: 2S -59.385455259 Ry :2PP001: 2P* -51.087527435 Ry :2P 001: 2P -50.170117566 Ry :3S 001: 3S -6.057404443 Ry 2.ATOM Se 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 1415.124 0.000 0.000 -1415.124 :1S 002: 1S -918.025064450 Ry :2S 002: 2S -117.290876033 Ry :2PP002: 2P* -105.138437639 Ry :2P 002: 2P -102.069060786 Ry :3S 002: 3S -14.904308552 Ry :3PP002: 3P* -10.749012976 Ry :3P 002: 3P -10.317466486 Ry ------- FeSe.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.824048 0.000000 14883.057675 14888.881723 :RTO002: 2 54.269347 0.000000 39112.288048 39166.557394 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 6.6152541 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0452784 :NTO002: TOTAL CHARGE IN SPHERE 2 = 31.6457429 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 120.00000 119.99730 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 6.6176322 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0449602 :OTO002: TOTAL CHARGE IN SPHERE 2 = 31.6462237 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 120.00000 120.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0003984 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0004279 :DIS : CHARGE DISTANCE ( 0.0004279 for atom 2 spin 1) 0.0004132 :BIG check (qbig,qrms,qtot) 0.143D-03 0.292D-03 0.413D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 8.77562 DISTAN 0.0001248 :CHARG: CLM CHARGE TOTAL 3.20594 DISTAN 0.0001468 :REDuction and DMIX in Broyd: 1.0992 0.2000 :INFO : Dynamic rescale 0.335D+01 :INFO : Number of Memory Steps 8 Skipping 423 :INFO : Reduction 1.0569 Expected 0.1776 Next 0.1453 All 1.0522 :INFO : Bounds 0.409D-01 0.200D+00 0.688D+00 0.409D-01 :DIRM : MEMORY 8/8 RESCALE 3.350 RED 1.057 PRED 0.178 NEXT 0.145 :INFO : DMIXM and Projections 0.409D-01 0.145D+00 :DIRP : |BROYD|= 0.835D-03 |PRATT|= 0.985D-04 ANGLE= 23.1 DEGREES :DIRB : |BROYD|= 0.234D-02 |PRATT|= 0.369D-03 ANGLE= 24.3 DEGREES MSEC1 MIXING SCHEME WITH 0.041 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 6.6176967 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0450057 :CTO002: TOTAL CHARGE IN SPHERE 2 = 31.6461459 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 120.00000 120.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14812.661718 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 369.517 0.000 0.000 369.517 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 369.517 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 369.517000000 partial forces ------- FeSe.scf0 -------- --------- :ITE948:948. ITERATION --------- :NATO : 2 INDEPENDEND AND 4 TOTAL ATOMS IN UNITCELL SUBSTANCE: FeSe LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.12881 7.12881 10.43450 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 530.28024 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 80 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.31322E+00 :EFG001: EFG = 0.41958 *10**21 V / m**2 V20 TOT/SRF= 0.36336 -0.05159 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.20979 0.00000 0.00000 -0.20979 0.00000 0.00000 0.00000 -0.20979 0.00000 0.00000 -0.20979 0.00000 0.00000 0.00000 0.41958 0.00000 0.00000 0.41958 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 Se VCOUL-ZERO = 0.13068E+00 :EFG002: EFG = -4.14231 *10**21 V / m**2 V20 TOT/SRF= -3.58735 0.01032 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 2.07116 0.00000 0.00000 2.07116 0.00000 0.00000 0.00000 2.07116 0.00000 0.00000 2.07116 0.00000 0.00000 0.00000 -4.14231 0.00000 0.00000 -4.14231 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 1785.820 0.000 0.000 1785.820 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.5503118E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.5503118E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4441405E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4441405E-03 :DEN : DENSITY INTEGRALS = -6223.970457 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.65959 0.65244 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.42739 -0.65959 -0.76780 v5,v5c,v5x 0.17318 0.65244 -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 0.07547 0.75341 -0.67794 v5,v5c,v5x 0.07547 0.75341 -0.67794 ------- FeSe.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5675 E(BOTTOM)= -3.605 E(TOP)= -3.530 LOCAL ORBITAL :E2_0001: E( 2)= 0.2400 E(BOTTOM)= -0.010 E(TOP)= 0.490 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Se :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= 0.3000 APW+lo :E2_0002: E( 2)= -3.1250 E(BOTTOM)= -3.160 E(TOP)= -3.090 LOCAL ORBITAL :E0_0002: E( 0)= -1.0100 E(BOTTOM)= -1.550 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 551LOs: 54 RKM= 7.99 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5712370 -3.5712370 -3.5627657 -3.5627657 -3.5591041 :EIG00006: -3.5572235 -3.1218950 -3.1218353 -3.1213813 -3.1213604 :EIG00011: -3.1209742 -3.1209742 -3.1209261 -3.1209261 -3.1202654 :EIG00016: -3.1202221 -0.6606886 -0.5692699 -0.0391607 0.0781128 :EIG00021: 0.0948476 0.0948476 0.1505359 0.1593335 0.1593335 :EIG00026: 0.2838830 0.2867496 0.3285812 0.3443856 0.3443856 :EIG00031: 0.3776454 0.4275743 0.5278224 0.5278224 0.5881677 :EIG00036: 0.7358607 0.7980190 0.8920895 0.8920895 0.9150181 :EIG00041: 1.2866183 1.3449054 1.3577329 1.3698400 1.3754459 :EIG00046: 1.3789744 1.3789744 1.4300540 1.4677100 1.4677100 :EIG00051: 1.5869348 1.5869348 1.6773900 1.7093442 1.8901779 :EIG00056: 1.9654765 ******************************************************** :KPT : NUMBER OF K-POINTS: 819 ------- FeSe.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00022: 22 0.082143 0.146880 2.00000000 :BAN00023: 23 0.100478 0.157852 2.00000000 :BAN00024: 24 0.121271 0.179328 2.00000000 :BAN00025: 25 0.156531 0.240051 2.00000000 :BAN00026: 26 0.201446 0.287680 2.00000000 :BAN00027: 27 0.222428 0.300141 2.00000000 :BAN00028: 28 0.224640 0.328581 2.00000000 :BAN00029: 29 0.268321 0.358317 1.92526570 :BAN00030: 30 0.268321 0.358317 1.86088927 :BAN00031: 31 0.305797 0.453923 0.11785002 :BAN00032: 32 0.306062 0.455157 0.09598033 :BAN00033: 33 0.392424 0.527822 0.00000000 :BAN00034: 34 0.392424 0.527822 0.00000000 :BAN00035: 35 0.588168 0.851681 0.00000000 :BAN00036: 36 0.695028 0.862279 0.00000000 :BAN00037: 37 0.771313 0.970619 0.00000000 Energy to separate low and high energystates: -0.08916 :NLDA : NUMBER OF ELECTRONS = 60.000 :FLDA : F E R M I - ENERGY = 0.82896 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 60.000 :FER : F E R M I - ENERGY = 0.42199 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.046222 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3851 6.4396 6.1773 0.0345 2.1285 4.3110 0.0000 1.3629 1.2272 1.2393 2.3478 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0624 -0.6213 6.0476 -3.5343 0.0564 -0.6158 0.0065 -0.7518 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3227 0.0522 0.3920 0.1029 6.1208 0.2524 0.0281 0.1458 :VZZ001: EFG INSIDE SPHERE 1 = 0.583396 UP TO R = 2.38000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.646183 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.4031 2.186610.0434 0.0107 0.7442 1.4424 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: 1.2991 -0.5904 0.0147 -0.6849 9.9819 -3.1211 0.0002 -2.7267 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.1040 0.0795 2.1719 0.0999 0.0616 0.2124 0.0105 0.2513 :VZZ002: EFG INSIDE SPHERE 2 = -4.167758 UP TO R = 2.11000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 60.000000 :SUM : SUM OF EIGENVALUES = -103.135843632 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 76.974813233 = 26.151527207 sum_i Sigma_oo(i)*n(i)/2= 81.775940592 *n/2= 81.7800467403 :EORB -0.70635635909 ------- FeSe.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.460492536 Ry :2S 001: 2S -59.385475670 Ry :2PP001: 2P* -51.087548008 Ry :2P 001: 2P -50.170138118 Ry :3S 001: 3S -6.057405452 Ry 2.ATOM Se 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 1416.193 0.000 0.000 -1416.193 :1S 002: 1S -918.025096916 Ry :2S 002: 2S -117.290902282 Ry :2PP002: 2P* -105.138464262 Ry :2P 002: 2P -102.069087352 Ry :3S 002: 3S -14.904346471 Ry :3PP002: 3P* -10.749050885 Ry :3P 002: 3P -10.317504642 Ry ------- FeSe.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.823751 0.000000 14883.057064 14888.880815 :RTO002: 2 54.269454 0.000000 39112.287840 39166.557294 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 6.6151478 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0452893 :NTO002: TOTAL CHARGE IN SPHERE 2 = 31.6457851 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 120.00000 119.99730 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 6.6176967 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0450057 :OTO002: TOTAL CHARGE IN SPHERE 2 = 31.6461459 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 120.00000 120.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0004234 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0003203 :DIS : CHARGE DISTANCE ( 0.0004234 for atom 1 spin 1) 0.0003719 :BIG check (qbig,qrms,qtot) 0.141D-03 0.265D-03 0.372D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 8.77575 DISTAN 0.0000810 :CHARG: CLM CHARGE TOTAL 3.20594 DISTAN 0.0001028 :REDuction and DMIX in Broyd: 1.0993 0.2000 :INFO : Dynamic rescale 0.337D+01 :INFO : Number of Memory Steps 8 Skipping 424 :INFO : Reduction 0.6751 Expected 0.1453 Next 0.1918 All 0.6968 :INFO : Bounds 0.587D-01 0.200D+00 0.521D+00 0.587D-01 :DIRM : MEMORY 8/8 RESCALE 3.375 RED 0.675 PRED 0.145 NEXT 0.192 :INFO : DMIXM and Projections 0.587D-01 0.192D+00 :DIRP : |BROYD|= 0.705D-04 |PRATT|= 0.923D-04 ANGLE= 72.0 DEGREES :DIRB : |BROYD|= 0.357D-03 |PRATT|= 0.369D-03 ANGLE= 47.2 DEGREES MSEC1 MIXING SCHEME WITH 0.059 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 6.6176746 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0450223 :CTO002: TOTAL CHARGE IN SPHERE 2 = 31.6461404 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 120.00000 120.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14812.661628 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 369.627 0.000 0.000 369.627 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 369.627 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 369.627000000 partial forces ------- FeSe.scf0 -------- --------- :ITE949:949. ITERATION --------- :NATO : 2 INDEPENDEND AND 4 TOTAL ATOMS IN UNITCELL SUBSTANCE: FeSe LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.12881 7.12881 10.43450 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 530.28024 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 80 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.31322E+00 :EFG001: EFG = 0.42082 *10**21 V / m**2 V20 TOT/SRF= 0.36444 -0.05158 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.21041 0.00000 0.00000 -0.21041 0.00000 0.00000 0.00000 -0.21041 0.00000 0.00000 -0.21041 0.00000 0.00000 0.00000 0.42082 0.00000 0.00000 0.42082 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 Se VCOUL-ZERO = 0.13068E+00 :EFG002: EFG = -4.14491 *10**21 V / m**2 V20 TOT/SRF= -3.58959 0.01030 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 2.07245 0.00000 0.00000 2.07245 0.00000 0.00000 0.00000 2.07245 0.00000 0.00000 2.07245 0.00000 0.00000 0.00000 -4.14491 0.00000 0.00000 -4.14491 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 1785.748 0.000 0.000 1785.748 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.5503139E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.5503139E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4441147E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4441147E-03 :DEN : DENSITY INTEGRALS = -6223.968959 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.65957 0.65243 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.42737 -0.65957 -0.76780 v5,v5c,v5x 0.17318 0.65243 -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 0.07547 0.75341 -0.67794 v5,v5c,v5x 0.07547 0.75341 -0.67794 ------- FeSe.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5675 E(BOTTOM)= -3.605 E(TOP)= -3.530 LOCAL ORBITAL :E2_0001: E( 2)= 0.2350 E(BOTTOM)= -0.010 E(TOP)= 0.480 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Se :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= 0.3000 APW+lo :E2_0002: E( 2)= -3.1250 E(BOTTOM)= -3.160 E(TOP)= -3.090 LOCAL ORBITAL :E0_0002: E( 0)= -1.0100 E(BOTTOM)= -1.550 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 551LOs: 54 RKM= 7.99 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5712417 -3.5712417 -3.5627705 -3.5627705 -3.5591144 :EIG00006: -3.5572338 -3.1219082 -3.1218486 -3.1213946 -3.1213735 :EIG00011: -3.1209866 -3.1209866 -3.1209388 -3.1209388 -3.1202772 :EIG00016: -3.1202339 -0.6606913 -0.5692881 -0.0391670 0.0781093 :EIG00021: 0.0948426 0.0948426 0.1505347 0.1593309 0.1593309 :EIG00026: 0.2838771 0.2867435 0.3285800 0.3443827 0.3443827 :EIG00031: 0.3776478 0.4275734 0.5278350 0.5278350 0.5881664 :EIG00036: 0.7359197 0.7980532 0.8920885 0.8920885 0.9150167 :EIG00041: 1.2867629 1.3449029 1.3577973 1.3700100 1.3755064 :EIG00046: 1.3789917 1.3789917 1.4300518 1.4678011 1.4678011 :EIG00051: 1.5871119 1.5871119 1.6773892 1.7094541 1.8902343 :EIG00056: 1.9661748 ******************************************************** :KPT : NUMBER OF K-POINTS: 819 ------- FeSe.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00022: 22 0.082137 0.146878 2.00000000 :BAN00023: 23 0.100475 0.157851 2.00000000 :BAN00024: 24 0.121268 0.179325 2.00000000 :BAN00025: 25 0.156530 0.240049 2.00000000 :BAN00026: 26 0.201442 0.287674 2.00000000 :BAN00027: 27 0.222426 0.300135 2.00000000 :BAN00028: 28 0.224637 0.328580 2.00000000 :BAN00029: 29 0.268316 0.358316 1.92527171 :BAN00030: 30 0.268316 0.358316 1.86089440 :BAN00031: 31 0.305791 0.453929 0.11785872 :BAN00032: 32 0.306056 0.455162 0.09598283 :BAN00033: 33 0.392424 0.527835 0.00000000 :BAN00034: 34 0.392424 0.527835 0.00000000 :BAN00035: 35 0.588166 0.851691 0.00000000 :BAN00036: 36 0.695061 0.862304 0.00000000 :BAN00037: 37 0.771340 0.970669 0.00000000 Energy to separate low and high energystates: -0.08917 :NLDA : NUMBER OF ELECTRONS = 60.000 :FLDA : F E R M I - ENERGY = 0.82896 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 60.000 :FER : F E R M I - ENERGY = 0.42199 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.046131 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3851 6.4396 6.1772 0.0345 2.1285 4.3110 0.0000 1.3629 1.2272 1.2393 2.3478 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0624 -0.6213 6.0476 -3.5343 0.0564 -0.6158 0.0065 -0.7518 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3227 0.0522 0.3920 0.1029 6.1208 0.2524 0.0281 0.1457 :VZZ001: EFG INSIDE SPHERE 1 = 0.581893 UP TO R = 2.38000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.646241 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.4031 2.186710.0434 0.0107 0.7442 1.4425 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: 1.2991 -0.5904 0.0147 -0.6849 9.9819 -3.1211 0.0002 -2.7266 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.1040 0.0795 2.1719 0.0999 0.0616 0.2124 0.0105 0.2513 :VZZ002: EFG INSIDE SPHERE 2 = -4.167497 UP TO R = 2.11000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 60.000000 :SUM : SUM OF EIGENVALUES = -103.136335760 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 76.974813233 = 26.151527207 sum_i Sigma_oo(i)*n(i)/2= 81.775940592 *n/2= 81.7800467403 :EORB -0.70635635909 ------- FeSe.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.460511693 Ry :2S 001: 2S -59.385494537 Ry :2PP001: 2P* -51.087567103 Ry :2P 001: 2P -50.170157189 Ry :3S 001: 3S -6.057412895 Ry 2.ATOM Se 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 1416.194 0.000 0.000 -1416.194 :1S 002: 1S -918.025122902 Ry :2S 002: 2S -117.290924615 Ry :2PP002: 2P* -105.138487312 Ry :2P 002: 2P -102.069110302 Ry :3S 002: 3S -14.904359186 Ry :3PP002: 3P* -10.749063568 Ry :3P 002: 3P -10.317517141 Ry ------- FeSe.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.823738 0.000000 14883.057209 14888.880947 :RTO002: 2 54.269907 0.000000 39112.288145 39166.558053 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 6.6152126 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0451981 :NTO002: TOTAL CHARGE IN SPHERE 2 = 31.6458439 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 120.00000 119.99730 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 6.6176746 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0450223 :OTO002: TOTAL CHARGE IN SPHERE 2 = 31.6461404 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 120.00000 120.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0001957 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0002647 :DIS : CHARGE DISTANCE ( 0.0002647 for atom 2 spin 1) 0.0002302 :BIG check (qbig,qrms,qtot) 0.882D-04 0.165D-03 0.230D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 8.77576 DISTAN 0.0000767 :CHARG: CLM CHARGE TOTAL 3.20594 DISTAN 0.0000850 :REDuction and DMIX in Broyd: 1.0995 0.2000 :INFO : Dynamic rescale 0.338D+01 :INFO : Number of Memory Steps 8 Skipping 425 :INFO : Reduction 0.8891 Expected 0.1918 Next 0.2095 All 0.8346 :INFO : Bounds 0.703D-01 0.200D+00 0.477D+00 0.703D-01 :DIRM : MEMORY 8/8 RESCALE 3.376 RED 0.889 PRED 0.192 NEXT 0.210 :INFO : DMIXM and Projections 0.703D-01 0.210D+00 :DIRP : |BROYD|= 0.361D-03 |PRATT|= 0.105D-03 ANGLE= 23.5 DEGREES :DIRB : |BROYD|= 0.946D-03 |PRATT|= 0.369D-03 ANGLE= 24.9 DEGREES MSEC1 MIXING SCHEME WITH 0.070 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 6.6177123 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0450389 :CTO002: TOTAL CHARGE IN SPHERE 2 = 31.6461050 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 120.00000 120.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14812.661703 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 369.554 0.000 0.000 369.554 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 369.554 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 369.554000000 partial forces ------- FeSe.scf0 -------- --------- :ITE950:950. ITERATION --------- :NATO : 2 INDEPENDEND AND 4 TOTAL ATOMS IN UNITCELL SUBSTANCE: FeSe LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.12881 7.12881 10.43450 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 530.28024 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 80 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.31323E+00 :EFG001: EFG = 0.43247 *10**21 V / m**2 V20 TOT/SRF= 0.37453 -0.05161 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.21624 0.00000 0.00000 -0.21624 0.00000 0.00000 0.00000 -0.21624 0.00000 0.00000 -0.21624 0.00000 0.00000 0.00000 0.43247 0.00000 0.00000 0.43247 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 Se VCOUL-ZERO = 0.13067E+00 :EFG002: EFG = -4.14721 *10**21 V / m**2 V20 TOT/SRF= -3.59159 0.01031 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 2.07360 0.00000 0.00000 2.07360 0.00000 0.00000 0.00000 2.07360 0.00000 0.00000 2.07360 0.00000 0.00000 0.00000 -4.14721 0.00000 0.00000 -4.14721 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 1786.380 0.000 0.000 1786.380 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.5504069E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.5504069E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4442047E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4442047E-03 :DEN : DENSITY INTEGRALS = -6223.968096 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.65955 0.65242 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.42735 -0.65955 -0.76780 v5,v5c,v5x 0.17317 0.65242 -0.47925 :VZERY:v0,v0c,v0x -0.69293 0.00000 -0.69293 v5,v5c,v5x -0.69293 0.00000 -0.69293 :VZERX:v0,v0c,v0x 0.07548 0.75341 -0.67793 v5,v5c,v5x 0.07548 0.75341 -0.67793 ------- FeSe.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5675 E(BOTTOM)= -3.605 E(TOP)= -3.530 LOCAL ORBITAL :E2_0001: E( 2)= 0.2350 E(BOTTOM)= -0.010 E(TOP)= 0.480 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Se :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= 0.3000 APW+lo :E2_0002: E( 2)= -3.1250 E(BOTTOM)= -3.160 E(TOP)= -3.090 LOCAL ORBITAL :E0_0002: E( 0)= -1.0100 E(BOTTOM)= -1.550 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 551LOs: 54 RKM= 7.99 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5712270 -3.5712270 -3.5627558 -3.5627558 -3.5591381 :EIG00006: -3.5572576 -3.1219228 -3.1218632 -3.1214094 -3.1213883 :EIG00011: -3.1210008 -3.1210008 -3.1209531 -3.1209531 -3.1202912 :EIG00016: -3.1202480 -0.6606975 -0.5692963 -0.0391704 0.0781174 :EIG00021: 0.0948387 0.0948387 0.1505518 0.1593268 0.1593268 :EIG00026: 0.2838680 0.2867342 0.3285991 0.3443787 0.3443787 :EIG00031: 0.3776664 0.4275710 0.5278278 0.5278278 0.5881655 :EIG00036: 0.7359256 0.7980479 0.8920912 0.8920912 0.9150137 :EIG00041: 1.2867600 1.3449019 1.3577925 1.3700105 1.3755084 :EIG00046: 1.3789953 1.3789953 1.4300516 1.4677989 1.4677989 :EIG00051: 1.5871076 1.5871076 1.6773934 1.7094522 1.8902356 :EIG00056: 1.9661790 ******************************************************** :KPT : NUMBER OF K-POINTS: 819 ------- FeSe.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00022: 22 0.082133 0.146878 2.00000000 :BAN00023: 23 0.100480 0.157867 2.00000000 :BAN00024: 24 0.121268 0.179321 2.00000000 :BAN00025: 25 0.156546 0.240059 2.00000000 :BAN00026: 26 0.201443 0.287665 2.00000000 :BAN00027: 27 0.222435 0.300127 2.00000000 :BAN00028: 28 0.224636 0.328599 2.00000000 :BAN00029: 29 0.268313 0.358312 1.92529228 :BAN00030: 30 0.268313 0.358312 1.86088603 :BAN00031: 31 0.305786 0.453927 0.11785377 :BAN00032: 32 0.306051 0.455161 0.09596792 :BAN00033: 33 0.392425 0.527828 0.00000000 :BAN00034: 34 0.392425 0.527828 0.00000000 :BAN00035: 35 0.588165 0.851689 0.00000000 :BAN00036: 36 0.695059 0.862306 0.00000000 :BAN00037: 37 0.771341 0.970671 0.00000000 Energy to separate low and high energystates: -0.08917 :NLDA : NUMBER OF ELECTRONS = 60.000 :FLDA : F E R M I - ENERGY = 0.82896 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 60.000 :FER : F E R M I - ENERGY = 0.42200 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.046096 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3851 6.4396 6.1772 0.0345 2.1285 4.3110 0.0000 1.3630 1.2271 1.2392 2.3479 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0624 -0.6213 6.0476 -3.5343 0.0564 -0.6158 0.0065 -0.7519 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3227 0.0522 0.3920 0.1029 6.1207 0.2524 0.0281 0.1457 :VZZ001: EFG INSIDE SPHERE 1 = 0.570484 UP TO R = 2.38000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.646282 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.4031 2.186710.0434 0.0107 0.7442 1.4425 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: 1.2991 -0.5905 0.0147 -0.6850 9.9819 -3.1211 0.0002 -2.7266 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.1040 0.0795 2.1720 0.0999 0.0616 0.2124 0.0105 0.2513 :VZZ002: EFG INSIDE SPHERE 2 = -4.167717 UP TO R = 2.11000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 60.000000 :SUM : SUM OF EIGENVALUES = -103.136621678 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 76.974813233 = 26.151527207 sum_i Sigma_oo(i)*n(i)/2= 81.775940592 *n/2= 81.7800467403 :EORB -0.70635635909 ------- FeSe.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.460521231 Ry :2S 001: 2S -59.385501524 Ry :2PP001: 2P* -51.087574549 Ry :2P 001: 2P -50.170164592 Ry :3S 001: 3S -6.057411541 Ry 2.ATOM Se 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 1416.712 0.000 0.000 -1416.712 :1S 002: 1S -918.025133902 Ry :2S 002: 2S -117.290933282 Ry :2PP002: 2P* -105.138496072 Ry :2P 002: 2P -102.069119046 Ry :3S 002: 3S -14.904373896 Ry :3PP002: 3P* -10.749078276 Ry :3P 002: 3P -10.317531976 Ry ------- FeSe.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.823643 0.000000 14883.056933 14888.880575 :RTO002: 2 54.270159 0.000000 39112.288048 39166.558207 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 6.6152028 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0451630 :NTO002: TOTAL CHARGE IN SPHERE 2 = 31.6458840 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 120.00000 119.99730 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 6.6177123 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0450389 :OTO002: TOTAL CHARGE IN SPHERE 2 = 31.6461050 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 120.00000 120.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0001490 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0001961 :DIS : CHARGE DISTANCE ( 0.0001961 for atom 2 spin 1) 0.0001726 :BIG check (qbig,qrms,qtot) 0.654D-04 0.123D-03 0.173D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 8.77582 DISTAN 0.0000566 :CHARG: CLM CHARGE TOTAL 3.20594 DISTAN 0.0000626 :REDuction and DMIX in Broyd: 1.0997 0.2000 :INFO : Dynamic rescale 0.338D+01 :INFO : Number of Memory Steps 8 Skipping 426 :INFO : Reduction 0.7373 Expected 0.2095 Next 0.1438 All 0.7373 :INFO : Bounds 0.954D-01 0.200D+00 0.695D+00 0.954D-01 :DIRM : MEMORY 8/8 RESCALE 3.376 RED 0.737 PRED 0.210 NEXT 0.144 :INFO : DMIXM and Projections 0.954D-01 0.144D+00 :DIRP : |BROYD|= 0.388D-03 |PRATT|= 0.105D-03 ANGLE= 25.0 DEGREES :DIRB : |BROYD|= 0.795D-03 |PRATT|= 0.369D-03 ANGLE= 29.5 DEGREES MSEC1 MIXING SCHEME WITH 0.095 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 6.6177712 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0450453 :CTO002: TOTAL CHARGE IN SPHERE 2 = 31.6460691 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 120.00000 120.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14812.661696 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 369.668 0.000 0.000 369.668 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 369.668 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 369.668000000 partial forces ------- FeSe.scf0 -------- --------- :ITE951:951. ITERATION --------- :NATO : 2 INDEPENDEND AND 4 TOTAL ATOMS IN UNITCELL SUBSTANCE: FeSe LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.12881 7.12881 10.43450 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 530.28024 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 80 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.31324E+00 :EFG001: EFG = 0.43935 *10**21 V / m**2 V20 TOT/SRF= 0.38049 -0.05162 V22 TOT/SRF= 0.00000 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 0.43935 0.00000 0.00000 0.43935 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 Se VCOUL-ZERO = 0.13067E+00 :EFG002: EFG = -4.13830 *10**21 V / m**2 V20 TOT/SRF= -3.58387 0.01033 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 2.06915 0.00000 0.00000 2.06915 0.00000 0.00000 0.00000 2.06915 0.00000 0.00000 2.06915 0.00000 0.00000 0.00000 -4.13830 0.00000 0.00000 -4.13830 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 1787.187 0.000 0.000 1787.187 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.5504177E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.5504177E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4444071E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4444071E-03 :DEN : DENSITY INTEGRALS = -6223.966942 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.65956 0.65242 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.42737 -0.65956 -0.76781 v5,v5c,v5x 0.17317 0.65242 -0.47925 :VZERY:v0,v0c,v0x -0.69294 0.00000 -0.69294 v5,v5c,v5x -0.69294 0.00000 -0.69294 :VZERX:v0,v0c,v0x 0.07549 0.75341 -0.67792 v5,v5c,v5x 0.07549 0.75341 -0.67792 ------- FeSe.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5675 E(BOTTOM)= -3.605 E(TOP)= -3.530 LOCAL ORBITAL :E2_0001: E( 2)= 0.2400 E(BOTTOM)= -0.010 E(TOP)= 0.490 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Se :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= 0.3000 APW+lo :E2_0002: E( 2)= -3.1250 E(BOTTOM)= -3.160 E(TOP)= -3.090 LOCAL ORBITAL :E0_0002: E( 0)= -1.0100 E(BOTTOM)= -1.550 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 551LOs: 54 RKM= 7.99 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5712151 -3.5712151 -3.5627439 -3.5627439 -3.5591525 :EIG00006: -3.5572720 -3.1219356 -3.1218759 -3.1214225 -3.1214016 :EIG00011: -3.1210162 -3.1210162 -3.1209681 -3.1209681 -3.1203077 :EIG00016: -3.1202644 -0.6607005 -0.5692859 -0.0391655 0.0781280 :EIG00021: 0.0948394 0.0948394 0.1505662 0.1593258 0.1593258 :EIG00026: 0.2838634 0.2867297 0.3286135 0.3443760 0.3443760 :EIG00031: 0.3776759 0.4275693 0.5278068 0.5278068 0.5881672 :EIG00036: 0.7358713 0.7980092 0.8920966 0.8920966 0.9150123 :EIG00041: 1.2866117 1.3449044 1.3577245 1.3698404 1.3754518 :EIG00046: 1.3789838 1.3789838 1.4300544 1.4677062 1.4677062 :EIG00051: 1.5869270 1.5869270 1.6774028 1.7093409 1.8901842 :EIG00056: 1.9654843 ******************************************************** :KPT : NUMBER OF K-POINTS: 819 ------- FeSe.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00022: 22 0.082135 0.146880 2.00000000 :BAN00023: 23 0.100487 0.157881 2.00000000 :BAN00024: 24 0.121270 0.179320 2.00000000 :BAN00025: 25 0.156560 0.240068 2.00000000 :BAN00026: 26 0.201446 0.287660 2.00000000 :BAN00027: 27 0.222443 0.300124 2.00000000 :BAN00028: 28 0.224638 0.328613 2.00000000 :BAN00029: 29 0.268313 0.358309 1.92530683 :BAN00030: 30 0.268313 0.358309 1.86088522 :BAN00031: 31 0.305785 0.453918 0.11784763 :BAN00032: 32 0.306050 0.455152 0.09595660 :BAN00033: 33 0.392423 0.527807 0.00000000 :BAN00034: 34 0.392423 0.527807 0.00000000 :BAN00035: 35 0.588167 0.851678 0.00000000 :BAN00036: 36 0.695026 0.862284 0.00000000 :BAN00037: 37 0.771317 0.970622 0.00000000 Energy to separate low and high energystates: -0.08917 :NLDA : NUMBER OF ELECTRONS = 60.000 :FLDA : F E R M I - ENERGY = 0.82896 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 60.000 :FER : F E R M I - ENERGY = 0.42199 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.046171 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3851 6.4396 6.1772 0.0345 2.1285 4.3110 0.0000 1.3630 1.2270 1.2392 2.3480 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0624 -0.6213 6.0476 -3.5343 0.0564 -0.6158 0.0065 -0.7518 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3227 0.0522 0.3920 0.1029 6.1208 0.2524 0.0281 0.1457 :VZZ001: EFG INSIDE SPHERE 1 = 0.562457 UP TO R = 2.38000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.646259 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.4031 2.186710.0434 0.0107 0.7442 1.4425 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: 1.2991 -0.5904 0.0147 -0.6850 9.9819 -3.1211 0.0002 -2.7267 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.1040 0.0795 2.1720 0.0999 0.0616 0.2124 0.0105 0.2513 :VZZ002: EFG INSIDE SPHERE 2 = -4.168218 UP TO R = 2.11000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 60.000000 :SUM : SUM OF EIGENVALUES = -103.136760165 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 76.974813233 = 26.151527207 sum_i Sigma_oo(i)*n(i)/2= 81.775940592 *n/2= 81.7800467403 :EORB -0.70635635909 ------- FeSe.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.460549304 Ry :2S 001: 2S -59.385514123 Ry :2PP001: 2P* -51.087589248 Ry :2P 001: 2P -50.170179100 Ry :3S 001: 3S -6.057408653 Ry 2.ATOM Se 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 1417.272 0.000 0.000 -1417.272 :1S 002: 1S -918.025155125 Ry :2S 002: 2S -117.290950530 Ry :2PP002: 2P* -105.138513855 Ry :2P 002: 2P -102.069136754 Ry :3S 002: 3S -14.904389291 Ry :3PP002: 3P* -10.749093644 Ry :3P 002: 3P -10.317547315 Ry ------- FeSe.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.823537 0.000000 14883.056786 14888.880323 :RTO002: 2 54.270025 0.000000 39112.288279 39166.558304 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 6.6150984 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0452375 :NTO002: TOTAL CHARGE IN SPHERE 2 = 31.6458617 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 120.00000 119.99730 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 6.6177712 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0450453 :OTO002: TOTAL CHARGE IN SPHERE 2 = 31.6460691 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 120.00000 120.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0002929 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0001857 :DIS : CHARGE DISTANCE ( 0.0002929 for atom 1 spin 1) 0.0002393 :BIG check (qbig,qrms,qtot) 0.976D-04 0.173D-03 0.239D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 8.77589 DISTAN 0.0000392 :CHARG: CLM CHARGE TOTAL 3.20594 DISTAN 0.0000588 :REDuction and DMIX in Broyd: 1.0995 0.2000 :INFO : Dynamic rescale 0.349D+01 :INFO : Number of Memory Steps 8 Skipping 427 :INFO : Reduction 0.8255 Expected 0.1438 Next 0.1213 All 0.9205 :INFO : Bounds 0.104D+00 0.200D+00 0.825D+00 0.104D+00 :DIRM : MEMORY 8/8 RESCALE 3.492 RED 0.826 PRED 0.144 NEXT 0.121 :INFO : DMIXM and Projections 0.104D+00 0.121D+00 :DIRP : |BROYD|= 0.716D-03 |PRATT|= 0.817D-04 ANGLE= 29.0 DEGREES :DIRB : |BROYD|= 0.188D-02 |PRATT|= 0.370D-03 ANGLE= 28.1 DEGREES MSEC1 MIXING SCHEME WITH 0.104 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 6.6178331 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0450907 :CTO002: TOTAL CHARGE IN SPHERE 2 = 31.6459927 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 120.00000 120.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14812.661619 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 369.915 0.000 0.000 369.915 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 369.915 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 369.915000000 partial forces ------- FeSe.scf0 -------- --------- :ITE952:952. ITERATION --------- :NATO : 2 INDEPENDEND AND 4 TOTAL ATOMS IN UNITCELL SUBSTANCE: FeSe LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.12881 7.12881 10.43450 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 530.28024 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 80 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.31327E+00 :EFG001: EFG = 0.45963 *10**21 V / m**2 V20 TOT/SRF= 0.39805 -0.05164 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.22982 0.00000 0.00000 -0.22982 0.00000 0.00000 0.00000 -0.22982 0.00000 0.00000 -0.22982 0.00000 0.00000 0.00000 0.45963 0.00000 0.00000 0.45963 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 Se VCOUL-ZERO = 0.13066E+00 :EFG002: EFG = -4.13731 *10**21 V / m**2 V20 TOT/SRF= -3.58302 0.01033 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 2.06866 0.00000 0.00000 2.06866 0.00000 0.00000 0.00000 2.06866 0.00000 0.00000 2.06866 0.00000 0.00000 0.00000 -4.13731 0.00000 0.00000 -4.13731 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 1788.294 0.000 0.000 1788.294 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.5505108E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.5505108E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4446312E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4446312E-03 :DEN : DENSITY INTEGRALS = -6223.963656 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.65952 0.65239 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.42733 -0.65952 -0.76782 v5,v5c,v5x 0.17315 0.65239 -0.47924 :VZERY:v0,v0c,v0x -0.69294 0.00000 -0.69294 v5,v5c,v5x -0.69294 0.00000 -0.69294 :VZERX:v0,v0c,v0x 0.07550 0.75340 -0.67791 v5,v5c,v5x 0.07550 0.75340 -0.67791 ------- FeSe.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5675 E(BOTTOM)= -3.605 E(TOP)= -3.530 LOCAL ORBITAL :E2_0001: E( 2)= 0.2400 E(BOTTOM)= -0.010 E(TOP)= 0.490 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Se :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= 0.3000 APW+lo :E2_0002: E( 2)= -3.1250 E(BOTTOM)= -3.160 E(TOP)= -3.090 LOCAL ORBITAL :E0_0002: E( 0)= -1.0100 E(BOTTOM)= -1.550 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 551LOs: 54 RKM= 7.99 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5711901 -3.5711901 -3.5627190 -3.5627190 -3.5591994 :EIG00006: -3.5573189 -3.1219769 -3.1219172 -3.1214645 -3.1214436 :EIG00011: -3.1210580 -3.1210580 -3.1210099 -3.1210099 -3.1203495 :EIG00016: -3.1203062 -0.6607129 -0.5693026 -0.0391708 0.0781448 :EIG00021: 0.0948322 0.0948322 0.1505997 0.1593179 0.1593179 :EIG00026: 0.2838453 0.2867105 0.3286488 0.3443676 0.3443676 :EIG00031: 0.3777097 0.4275626 0.5277904 0.5277904 0.5881663 :EIG00036: 0.7358827 0.7979989 0.8921033 0.8921033 0.9150055 :EIG00041: 1.2866035 1.3449018 1.3577148 1.3698392 1.3754561 :EIG00046: 1.3789941 1.3789941 1.4300540 1.4677001 1.4677001 :EIG00051: 1.5869171 1.5869171 1.6774133 1.7093372 1.8901888 :EIG00056: 1.9654915 ******************************************************** :KPT : NUMBER OF K-POINTS: 819 ------- FeSe.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00022: 22 0.082127 0.146880 2.00000000 :BAN00023: 23 0.100497 0.157912 2.00000000 :BAN00024: 24 0.121270 0.179313 2.00000000 :BAN00025: 25 0.156591 0.240087 2.00000000 :BAN00026: 26 0.201447 0.287641 2.00000000 :BAN00027: 27 0.222460 0.300107 2.00000000 :BAN00028: 28 0.224638 0.328649 2.00000000 :BAN00029: 29 0.268308 0.358301 1.92534777 :BAN00030: 30 0.268308 0.358301 1.86087273 :BAN00031: 31 0.305774 0.453913 0.11784422 :BAN00032: 32 0.306039 0.455146 0.09593175 :BAN00033: 33 0.392424 0.527790 0.00000000 :BAN00034: 34 0.392424 0.527790 0.00000000 :BAN00035: 35 0.588166 0.851675 0.00000000 :BAN00036: 36 0.695023 0.862286 0.00000000 :BAN00037: 37 0.771320 0.970625 0.00000000 Energy to separate low and high energystates: -0.08917 :NLDA : NUMBER OF ELECTRONS = 60.000 :FLDA : F E R M I - ENERGY = 0.82896 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 60.000 :FER : F E R M I - ENERGY = 0.42200 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.046097 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3851 6.4396 6.1772 0.0345 2.1285 4.3110 0.0000 1.3631 1.2268 1.2390 2.3482 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0624 -0.6213 6.0476 -3.5343 0.0564 -0.6158 0.0065 -0.7519 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3227 0.0522 0.3920 0.1029 6.1208 0.2524 0.0281 0.1457 :VZZ001: EFG INSIDE SPHERE 1 = 0.541136 UP TO R = 2.38000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.646347 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.4031 2.186810.0434 0.0107 0.7442 1.4425 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: 1.2991 -0.5905 0.0147 -0.6850 9.9819 -3.1212 0.0002 -2.7268 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.1040 0.0795 2.1721 0.0999 0.0616 0.2124 0.0105 0.2513 :VZZ002: EFG INSIDE SPHERE 2 = -4.168754 UP TO R = 2.11000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 60.000000 :SUM : SUM OF EIGENVALUES = -103.137626225 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 76.974813233 = 26.151527207 sum_i Sigma_oo(i)*n(i)/2= 81.775940592 *n/2= 81.7800467403 :EORB -0.70635635909 ------- FeSe.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.460596627 Ry :2S 001: 2S -59.385548093 Ry :2PP001: 2P* -51.087625391 Ry :2P 001: 2P -50.170215040 Ry :3S 001: 3S -6.057409381 Ry 2.ATOM Se 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 1418.199 0.000 0.000 -1418.199 :1S 002: 1S -918.025209802 Ry :2S 002: 2S -117.290996209 Ry :2PP002: 2P* -105.138560681 Ry :2P 002: 2P -102.069183418 Ry :3S 002: 3S -14.904432129 Ry :3PP002: 3P* -10.749136429 Ry :3P 002: 3P -10.317590060 Ry ------- FeSe.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.823295 0.000000 14883.056554 14888.879849 :RTO002: 2 54.270571 0.000000 39112.288603 39166.559174 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 6.6150697 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0451639 :NTO002: TOTAL CHARGE IN SPHERE 2 = 31.6459496 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 120.00000 119.99730 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 6.6178331 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0450907 :OTO002: TOTAL CHARGE IN SPHERE 2 = 31.6459927 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 120.00000 120.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0001528 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000435 :DIS : CHARGE DISTANCE ( 0.0001528 for atom 1 spin 1) 0.0000981 :BIG check (qbig,qrms,qtot) 0.509D-04 0.794D-04 0.981D-04 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 8.77601 DISTAN 0.0000110 :CHARG: CLM CHARGE TOTAL 3.20594 DISTAN 0.0000211 :REDuction and DMIX in Broyd: 1.0998 0.2000 :INFO : Dynamic rescale 0.358D+01 :INFO : Number of Memory Steps 8 Skipping 428 :INFO : Reduction 0.3215 Expected 0.1213 Next 0.2640 All 0.3546 :INFO : Bounds 0.200D+00 0.200D+00 0.379D+00 0.200D+00 :DIRM : MEMORY 8/8 RESCALE 3.579 RED 0.322 PRED 0.121 NEXT 0.264 :INFO : DMIXM and Projections 0.200D+00 0.264D+00 :DIRP : |BROYD|= 0.653D-04 |PRATT|= 0.453D-04 ANGLE= 25.5 DEGREES :DIRB : |BROYD|= 0.134D-03 |PRATT|= 0.254D-03 ANGLE= 32.7 DEGREES MSEC1 MIXING SCHEME WITH 0.200 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 6.6178260 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0450964 :CTO002: TOTAL CHARGE IN SPHERE 2 = 31.6459906 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 120.00000 120.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14812.661606 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 370.095 0.000 0.000 370.095 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 0.000 370.095 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 370.095000000 partial forces ------- FeSe.scf0 -------- --------- :ITE953:953. ITERATION --------- :NATO : 2 INDEPENDEND AND 4 TOTAL ATOMS IN UNITCELL SUBSTANCE: FeSe LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.12881 7.12881 10.43450 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 530.28024 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 80 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.31327E+00 :EFG001: EFG = 0.45913 *10**21 V / m**2 V20 TOT/SRF= 0.39762 -0.05163 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.22956 0.00000 0.00000 -0.22956 0.00000 0.00000 0.00000 -0.22956 0.00000 0.00000 -0.22956 0.00000 0.00000 0.00000 0.45913 0.00000 0.00000 0.45913 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 Se VCOUL-ZERO = 0.13066E+00 :EFG002: EFG = -4.13763 *10**21 V / m**2 V20 TOT/SRF= -3.58329 0.01033 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 2.06882 0.00000 0.00000 2.06882 0.00000 0.00000 0.00000 2.06882 0.00000 0.00000 2.06882 0.00000 0.00000 0.00000 -4.13763 0.00000 0.00000 -4.13763 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 1788.047 0.000 0.000 1788.047 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.5504719E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.5504719E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4446203E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4446203E-03 :DEN : DENSITY INTEGRALS = -6223.963562 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.65951 0.65239 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.42733 -0.65951 -0.76782 v5,v5c,v5x 0.17315 0.65239 -0.47924 :VZERY:v0,v0c,v0x -0.69294 0.00000 -0.69294 v5,v5c,v5x -0.69294 0.00000 -0.69294 :VZERX:v0,v0c,v0x 0.07550 0.75340 -0.67791 v5,v5c,v5x 0.07550 0.75340 -0.67791 ------- FeSe.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5675 E(BOTTOM)= -3.605 E(TOP)= -3.530 LOCAL ORBITAL :E2_0001: E( 2)= 0.2400 E(BOTTOM)= -0.010 E(TOP)= 0.490 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Se :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= 0.3000 APW+lo :E2_0002: E( 2)= -3.1250 E(BOTTOM)= -3.160 E(TOP)= -3.090 LOCAL ORBITAL :E0_0002: E( 0)= -1.0100 E(BOTTOM)= -1.550 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 551LOs: 54 RKM= 7.99 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5711900 -3.5711900 -3.5627190 -3.5627190 -3.5592000 :EIG00006: -3.5573196 -3.1219780 -3.1219183 -3.1214656 -3.1214446 :EIG00011: -3.1210587 -3.1210587 -3.1210106 -3.1210106 -3.1203501 :EIG00016: -3.1203068 -0.6607129 -0.5693029 -0.0391705 0.0781460 :EIG00021: 0.0948326 0.0948326 0.1506014 0.1593179 0.1593179 :EIG00026: 0.2838450 0.2867098 0.3286497 0.3443676 0.3443676 :EIG00031: 0.3777105 0.4275612 0.5277892 0.5277892 0.5881667 :EIG00036: 0.7358830 0.7979984 0.8921038 0.8921038 0.9150044 :EIG00041: 1.2866017 1.3449008 1.3577143 1.3698379 1.3754554 :EIG00046: 1.3789957 1.3789957 1.4300537 1.4676987 1.4676987 :EIG00051: 1.5869157 1.5869157 1.6774130 1.7093369 1.8901888 :EIG00056: 1.9654909 ******************************************************** :KPT : NUMBER OF K-POINTS: 819 ------- FeSe.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00022: 22 0.082127 0.146880 2.00000000 :BAN00023: 23 0.100497 0.157914 2.00000000 :BAN00024: 24 0.121270 0.179313 2.00000000 :BAN00025: 25 0.156593 0.240088 2.00000000 :BAN00026: 26 0.201447 0.287641 2.00000000 :BAN00027: 27 0.222461 0.300106 2.00000000 :BAN00028: 28 0.224639 0.328650 2.00000000 :BAN00029: 29 0.268308 0.358302 1.92534752 :BAN00030: 30 0.268308 0.358302 1.86086857 :BAN00031: 31 0.305775 0.453913 0.11784466 :BAN00032: 32 0.306040 0.455145 0.09593144 :BAN00033: 33 0.392424 0.527789 0.00000000 :BAN00034: 34 0.392424 0.527789 0.00000000 :BAN00035: 35 0.588167 0.851675 0.00000000 :BAN00036: 36 0.695022 0.862285 0.00000000 :BAN00037: 37 0.771319 0.970625 0.00000000 Energy to separate low and high energystates: -0.08917 :NLDA : NUMBER OF ELECTRONS = 60.000 :FLDA : F E R M I - ENERGY = 0.82896 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 60.000 :FER : F E R M I - ENERGY = 0.42210 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.045960 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3851 6.4396 6.1770 0.0345 2.1286 4.3110 0.0000 1.3599 1.2236 1.2401 2.3534 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0624 -0.6213 6.0476 -3.5343 0.0564 -0.6158 0.0065 -0.7519 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3226 0.0523 0.3920 0.1029 6.1206 0.2525 0.0281 0.1456 :VZZ001: EFG INSIDE SPHERE 1 = 0.478093 UP TO R = 2.38000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.646582 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.4031 2.187010.0434 0.0107 0.7442 1.4428 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: 1.2991 -0.5905 0.0147 -0.6850 9.9819 -3.1212 0.0002 -2.7268 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.1040 0.0792 2.1723 0.0999 0.0615 0.2124 0.0105 0.2512 :VZZ002: EFG INSIDE SPHERE 2 = -4.131228 UP TO R = 2.11000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 60.000000 :SUM : SUM OF EIGENVALUES = -103.136644554 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 76.95214057 = 26.1486156787 sum_i Sigma_oo(i)*n(i)/2= 81.7576814767 *n/2= 81.7491402825 :EORB -0.705146013466 ------- FeSe.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.460599845 Ry :2S 001: 2S -59.385552696 Ry :2PP001: 2P* -51.087629903 Ry :2P 001: 2P -50.170219559 Ry :3S 001: 3S -6.057409850 Ry 2.ATOM Se 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 1418.038 0.000 0.000 -1418.038 :1S 002: 1S -918.025208037 Ry :2S 002: 2S -117.290995442 Ry :2PP002: 2P* -105.138559744 Ry :2P 002: 2P -102.069182505 Ry :3S 002: 3S -14.904432952 Ry :3PP002: 3P* -10.749137250 Ry :3P 002: 3P -10.317590905 Ry ------- FeSe.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.823150 0.000000 14883.056768 14888.879918 :RTO002: 2 54.271728 0.000000 39112.288551 39166.560279 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 6.6148737 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0450268 :NTO002: TOTAL CHARGE IN SPHERE 2 = 31.6461847 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 120.00000 119.99730 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 6.6178260 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0450964 :OTO002: TOTAL CHARGE IN SPHERE 2 = 31.6459906 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 120.00000 120.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0002546 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0001715 :DIS : CHARGE DISTANCE ( 0.0002546 for atom 1 spin 1) 0.0002131 :BIG check (qbig,qrms,qtot) 0.849D-04 0.154D-03 0.213D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 8.77599 DISTAN 0.0001185 :CHARG: CLM CHARGE TOTAL 3.20594 DISTAN 0.0002705 :REDuction and DMIX in Broyd: 1.0995 0.2000 :INFO : Dynamic rescale 0.370D+01 :INFO : Number of Memory Steps 8 Skipping 429 :INFO : Reduction 11.8535 Expected 0.2640 Next 0.0270 All 12.7760 :INFO : Bounds 0.100D+00 0.200D+00 0.370D+01 0.100D+00 :DIRM : MEMORY 8/8 RESCALE 3.696 RED 11.853 PRED 0.264 NEXT 0.027 :INFO : DMIXM and Projections 0.100D+00 0.270D-01 :DIRP : |BROYD|= 0.801D-04 |PRATT|= 0.252D-03 ANGLE= 66.7 DEGREES :DIRB : |BROYD|= 0.163D-03 |PRATT|= 0.162D-02 ANGLE= 66.4 DEGREES MSEC1 MIXING SCHEME WITH 0.100 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 6.6178144 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0450979 :CTO002: TOTAL CHARGE IN SPHERE 2 = 31.6459949 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 120.00000 120.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14812.659399 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 370.009 0.000 0.000 370.009 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 0.000 370.009 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 370.009000000 partial forces ------- FeSe.scf0 -------- --------- :ITE954:954. ITERATION --------- :NATO : 2 INDEPENDEND AND 4 TOTAL ATOMS IN UNITCELL SUBSTANCE: FeSe LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.12881 7.12881 10.43450 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 530.28024 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 80 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.31327E+00 :EFG001: EFG = 0.45944 *10**21 V / m**2 V20 TOT/SRF= 0.39788 -0.05164 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.22972 0.00000 0.00000 -0.22972 0.00000 0.00000 0.00000 -0.22972 0.00000 0.00000 -0.22972 0.00000 0.00000 0.00000 0.45944 0.00000 0.00000 0.45944 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 Se VCOUL-ZERO = 0.13066E+00 :EFG002: EFG = -4.14051 *10**21 V / m**2 V20 TOT/SRF= -3.58579 0.01032 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 2.07026 0.00000 0.00000 2.07026 0.00000 0.00000 0.00000 2.07026 0.00000 0.00000 2.07026 0.00000 0.00000 0.00000 -4.14051 0.00000 0.00000 -4.14051 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 1788.092 0.000 0.000 1788.092 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.5505166E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.5505166E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4445845E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4445845E-03 :DEN : DENSITY INTEGRALS = -6223.963330 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.65951 0.65239 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.42732 -0.65951 -0.76781 v5,v5c,v5x 0.17314 0.65239 -0.47924 :VZERY:v0,v0c,v0x -0.69294 0.00000 -0.69294 v5,v5c,v5x -0.69294 0.00000 -0.69294 :VZERX:v0,v0c,v0x 0.07550 0.75340 -0.67791 v5,v5c,v5x 0.07550 0.75340 -0.67791 ------- FeSe.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5675 E(BOTTOM)= -3.605 E(TOP)= -3.530 LOCAL ORBITAL :E2_0001: E( 2)= 0.2400 E(BOTTOM)= -0.010 E(TOP)= 0.490 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Se :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= 0.3000 APW+lo :E2_0002: E( 2)= -3.1250 E(BOTTOM)= -3.160 E(TOP)= -3.090 LOCAL ORBITAL :E0_0002: E( 0)= -1.0100 E(BOTTOM)= -1.550 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 551LOs: 54 RKM= 7.99 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5711926 -3.5711926 -3.5627216 -3.5627216 -3.5592018 :EIG00006: -3.5573214 -3.1219800 -3.1219203 -3.1214675 -3.1214466 :EIG00011: -3.1210599 -3.1210599 -3.1210118 -3.1210118 -3.1203511 :EIG00016: -3.1203077 -0.6607137 -0.5693035 -0.0391715 0.0781442 :EIG00021: 0.0948309 0.0948309 0.1505989 0.1593165 0.1593165 :EIG00026: 0.2838431 0.2867082 0.3286469 0.3443657 0.3443657 :EIG00031: 0.3777078 0.4275604 0.5277878 0.5277878 0.5881654 :EIG00036: 0.7358813 0.7979968 0.8921024 0.8921024 0.9150033 :EIG00041: 1.2866012 1.3448991 1.3577133 1.3698366 1.3754540 :EIG00046: 1.3789938 1.3789938 1.4300525 1.4676974 1.4676974 :EIG00051: 1.5869145 1.5869145 1.6774109 1.7093359 1.8901873 :EIG00056: 1.9654895 ******************************************************** :KPT : NUMBER OF K-POINTS: 819 ------- FeSe.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00022: 22 0.082126 0.146878 2.00000000 :BAN00023: 23 0.100496 0.157912 2.00000000 :BAN00024: 24 0.121268 0.179311 2.00000000 :BAN00025: 25 0.156591 0.240086 2.00000000 :BAN00026: 26 0.201445 0.287639 2.00000000 :BAN00027: 27 0.222459 0.300105 2.00000000 :BAN00028: 28 0.224637 0.328647 2.00000000 :BAN00029: 29 0.268306 0.358300 1.92535163 :BAN00030: 30 0.268306 0.358300 1.86087846 :BAN00031: 31 0.305772 0.453911 0.11785125 :BAN00032: 32 0.306037 0.455144 0.09593626 :BAN00033: 33 0.392422 0.527788 0.00000000 :BAN00034: 34 0.392422 0.527788 0.00000000 :BAN00035: 35 0.588165 0.851674 0.00000000 :BAN00036: 36 0.695021 0.862284 0.00000000 :BAN00037: 37 0.771317 0.970623 0.00000000 Energy to separate low and high energystates: -0.08917 :NLDA : NUMBER OF ELECTRONS = 60.000 :FLDA : F E R M I - ENERGY = 0.82896 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 60.000 :FER : F E R M I - ENERGY = 0.42209 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.045968 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3851 6.4396 6.1770 0.0345 2.1286 4.3110 0.0000 1.3599 1.2236 1.2401 2.3534 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0624 -0.6213 6.0476 -3.5343 0.0564 -0.6158 0.0065 -0.7519 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3226 0.0523 0.3920 0.1029 6.1206 0.2525 0.0281 0.1456 :VZZ001: EFG INSIDE SPHERE 1 = 0.478304 UP TO R = 2.38000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.646577 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.4031 2.187010.0434 0.0107 0.7442 1.4428 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: 1.2991 -0.5905 0.0147 -0.6850 9.9819 -3.1212 0.0002 -2.7268 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.1040 0.0792 2.1723 0.0999 0.0615 0.2124 0.0105 0.2512 :VZZ002: EFG INSIDE SPHERE 2 = -4.130984 UP TO R = 2.11000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 60.000000 :SUM : SUM OF EIGENVALUES = -103.136745026 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 76.95214057 = 26.1486156787 sum_i Sigma_oo(i)*n(i)/2= 81.7576814767 *n/2= 81.7491402825 :EORB -0.705146013466 ------- FeSe.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.460598549 Ry :2S 001: 2S -59.385553231 Ry :2PP001: 2P* -51.087630188 Ry :2P 001: 2P -50.170219866 Ry :3S 001: 3S -6.057412204 Ry 2.ATOM Se 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 1418.085 0.000 0.000 -1418.085 :1S 002: 1S -918.025213850 Ry :2S 002: 2S -117.291000095 Ry :2PP002: 2P* -105.138564629 Ry :2P 002: 2P -102.069187357 Ry :3S 002: 3S -14.904434429 Ry :3PP002: 3P* -10.749138723 Ry :3P 002: 3P -10.317592322 Ry ------- FeSe.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.823160 0.000000 14883.056671 14888.879831 :RTO002: 2 54.271705 0.000000 39112.288626 39166.560331 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 6.6148688 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0450346 :NTO002: TOTAL CHARGE IN SPHERE 2 = 31.6461794 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 120.00000 119.99730 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 6.6178144 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0450979 :OTO002: TOTAL CHARGE IN SPHERE 2 = 31.6459949 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 120.00000 120.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0002592 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0001618 :DIS : CHARGE DISTANCE ( 0.0002592 for atom 1 spin 1) 0.0002105 :BIG check (qbig,qrms,qtot) 0.864D-04 0.153D-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 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 8.77600 DISTAN 0.0001169 :CHARG: CLM CHARGE TOTAL 3.20594 DISTAN 0.0002695 :REDuction and DMIX in Broyd: 1.0995 0.2000 :INFO : Dynamic rescale 0.382D+01 :INFO : Number of Memory Steps 8 Skipping 430 :INFO : Reduction 0.9916 Expected 0.0270 Next 0.0166 All 0.9959 :INFO : Bounds 0.100D+00 0.200D+00 0.602D+01 0.100D+00 :DIRM : MEMORY 8/8 RESCALE 3.822 RED 0.992 PRED 0.027 NEXT 0.017 :INFO : DMIXM and Projections 0.100D+00 0.166D-01 :DIRP : |BROYD|= 0.131D-03 |PRATT|= 0.258D-03 ANGLE= 113.8 DEGREES :DIRB : |BROYD|= 0.264D-03 |PRATT|= 0.162D-02 ANGLE= 124.3 DEGREES MSEC1 MIXING SCHEME WITH 0.100 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 6.6178315 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0450925 :CTO002: TOTAL CHARGE IN SPHERE 2 = 31.6459918 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 120.00000 120.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14812.659401 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 370.007 0.000 0.000 370.007 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 0.000 370.007 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 370.007000000 partial forces ------- FeSe.scf0 -------- --------- :ITE955:955. ITERATION --------- :NATO : 2 INDEPENDEND AND 4 TOTAL ATOMS IN UNITCELL SUBSTANCE: FeSe LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.12881 7.12881 10.43450 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 530.28024 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 80 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.31327E+00 :EFG001: EFG = 0.45894 *10**21 V / m**2 V20 TOT/SRF= 0.39745 -0.05163 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.22947 0.00000 0.00000 -0.22947 0.00000 0.00000 0.00000 -0.22947 0.00000 0.00000 -0.22947 0.00000 0.00000 0.00000 0.45894 0.00000 0.00000 0.45894 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 Se VCOUL-ZERO = 0.13066E+00 :EFG002: EFG = -4.13749 *10**21 V / m**2 V20 TOT/SRF= -3.58317 0.01033 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 2.06875 0.00000 0.00000 2.06875 0.00000 0.00000 0.00000 2.06875 0.00000 0.00000 2.06875 0.00000 0.00000 0.00000 -4.13749 0.00000 0.00000 -4.13749 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 1787.902 0.000 0.000 1787.902 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.5504333E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.5504333E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4446159E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4446159E-03 :DEN : DENSITY INTEGRALS = -6223.963834 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.65951 0.65239 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.42733 -0.65951 -0.76782 v5,v5c,v5x 0.17315 0.65239 -0.47924 :VZERY:v0,v0c,v0x -0.69294 0.00000 -0.69294 v5,v5c,v5x -0.69294 0.00000 -0.69294 :VZERX:v0,v0c,v0x 0.07550 0.75341 -0.67791 v5,v5c,v5x 0.07550 0.75341 -0.67791 ------- FeSe.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5675 E(BOTTOM)= -3.605 E(TOP)= -3.530 LOCAL ORBITAL :E2_0001: E( 2)= 0.2400 E(BOTTOM)= -0.010 E(TOP)= 0.490 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Se :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= 0.3000 APW+lo :E2_0002: E( 2)= -3.1250 E(BOTTOM)= -3.160 E(TOP)= -3.090 LOCAL ORBITAL :E0_0002: E( 0)= -1.0100 E(BOTTOM)= -1.550 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 551LOs: 54 RKM= 7.99 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5711905 -3.5711905 -3.5627194 -3.5627194 -3.5592005 :EIG00006: -3.5573201 -3.1219748 -3.1219151 -3.1214623 -3.1214414 :EIG00011: -3.1210555 -3.1210555 -3.1210074 -3.1210074 -3.1203469 :EIG00016: -3.1203035 -0.6607121 -0.5693020 -0.0391702 0.0781461 :EIG00021: 0.0948329 0.0948329 0.1506011 0.1593184 0.1593184 :EIG00026: 0.2838448 0.2867097 0.3286493 0.3443673 0.3443673 :EIG00031: 0.3777101 0.4275613 0.5277894 0.5277894 0.5881673 :EIG00036: 0.7358832 0.7979989 0.8921041 0.8921041 0.9150048 :EIG00041: 1.2866018 1.3449015 1.3577150 1.3698382 1.3754556 :EIG00046: 1.3789963 1.3789963 1.4300543 1.4676991 1.4676991 :EIG00051: 1.5869161 1.5869161 1.6774130 1.7093371 1.8901890 :EIG00056: 1.9654910 ******************************************************** :KPT : NUMBER OF K-POINTS: 819 ------- FeSe.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00022: 22 0.082127 0.146880 2.00000000 :BAN00023: 23 0.100498 0.157914 2.00000000 :BAN00024: 24 0.121270 0.179313 2.00000000 :BAN00025: 25 0.156593 0.240088 2.00000000 :BAN00026: 26 0.201447 0.287641 2.00000000 :BAN00027: 27 0.222461 0.300106 2.00000000 :BAN00028: 28 0.224639 0.328649 2.00000000 :BAN00029: 29 0.268308 0.358301 1.92534748 :BAN00030: 30 0.268308 0.358301 1.86086959 :BAN00031: 31 0.305774 0.453913 0.11784480 :BAN00032: 32 0.306039 0.455145 0.09593139 :BAN00033: 33 0.392424 0.527789 0.00000000 :BAN00034: 34 0.392424 0.527789 0.00000000 :BAN00035: 35 0.588167 0.851676 0.00000000 :BAN00036: 36 0.695022 0.862285 0.00000000 :BAN00037: 37 0.771319 0.970625 0.00000000 Energy to separate low and high energystates: -0.08917 :NLDA : NUMBER OF ELECTRONS = 60.000 :FLDA : F E R M I - ENERGY = 0.82896 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 60.000 :FER : F E R M I - ENERGY = 0.42210 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.045964 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3851 6.4396 6.1770 0.0345 2.1286 4.3110 0.0000 1.3599 1.2236 1.2401 2.3534 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0624 -0.6213 6.0476 -3.5343 0.0564 -0.6158 0.0065 -0.7519 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3226 0.0523 0.3920 0.1029 6.1206 0.2525 0.0281 0.1456 :VZZ001: EFG INSIDE SPHERE 1 = 0.478106 UP TO R = 2.38000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.646579 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.4031 2.187010.0434 0.0107 0.7442 1.4428 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: 1.2991 -0.5905 0.0147 -0.6850 9.9819 -3.1212 0.0002 -2.7268 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.1040 0.0792 2.1723 0.0999 0.0615 0.2124 0.0105 0.2512 :VZZ002: EFG INSIDE SPHERE 2 = -4.131269 UP TO R = 2.11000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 60.000000 :SUM : SUM OF EIGENVALUES = -103.136579360 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 76.95214057 = 26.1486156787 sum_i Sigma_oo(i)*n(i)/2= 81.7576814767 *n/2= 81.7491402825 :EORB -0.705146013466 ------- FeSe.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.460598049 Ry :2S 001: 2S -59.385552703 Ry :2PP001: 2P* -51.087629692 Ry :2P 001: 2P -50.170219367 Ry :3S 001: 3S -6.057410352 Ry 2.ATOM Se 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 1417.930 0.000 0.000 -1417.930 :1S 002: 1S -918.025199753 Ry :2S 002: 2S -117.290988644 Ry :2PP002: 2P* -105.138552667 Ry :2P 002: 2P -102.069175467 Ry :3S 002: 3S -14.904429565 Ry :3PP002: 3P* -10.749133871 Ry :3P 002: 3P -10.317587589 Ry ------- FeSe.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.823151 0.000000 14883.056870 14888.880021 :RTO002: 2 54.271711 0.000000 39112.288439 39166.560150 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 6.6148709 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0450312 :NTO002: TOTAL CHARGE IN SPHERE 2 = 31.6461817 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 120.00000 119.99730 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 6.6178315 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0450925 :OTO002: TOTAL CHARGE IN SPHERE 2 = 31.6459918 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 120.00000 120.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0002553 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0001693 :DIS : CHARGE DISTANCE ( 0.0002553 for atom 1 spin 1) 0.0002123 :BIG check (qbig,qrms,qtot) 0.851D-04 0.153D-03 0.212D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 8.77597 DISTAN 0.0001194 :CHARG: CLM CHARGE TOTAL 3.20594 DISTAN 0.0002720 :REDuction and DMIX in Broyd: 1.0995 0.2000 :INFO : Dynamic rescale 0.395D+01 :INFO : Number of Memory Steps 8 Skipping 431 :INFO : Reduction 1.0153 Expected 0.0166 Next 0.0147 All 1.0097 :INFO : Bounds 0.994D-01 0.200D+00 0.679D+01 0.994D-01 :DIRM : MEMORY 8/8 RESCALE 3.949 RED 1.015 PRED 0.017 NEXT 0.015 :INFO : DMIXM and Projections 0.994D-01 0.147D-01 :DIRP : |BROYD|= 0.259D-04 |PRATT|= 0.270D-03 ANGLE= 138.6 DEGREES :DIRB : |BROYD|= 0.804D-04 |PRATT|= 0.163D-02 ANGLE= 153.9 DEGREES MSEC1 MIXING SCHEME WITH 0.099 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 6.6178352 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0450914 :CTO002: TOTAL CHARGE IN SPHERE 2 = 31.6459910 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 120.00000 120.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14812.659400 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 369.972 0.000 0.000 369.972 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 369.972 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 369.972000000 partial forces ------- FeSe.scf0 -------- --------- :ITE956:956. ITERATION --------- :NATO : 2 INDEPENDEND AND 4 TOTAL ATOMS IN UNITCELL SUBSTANCE: FeSe LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.12881 7.12881 10.43450 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 530.28024 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 80 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.31327E+00 :EFG001: EFG = 0.45918 *10**21 V / m**2 V20 TOT/SRF= 0.39766 -0.05163 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.22959 0.00000 0.00000 -0.22959 0.00000 0.00000 0.00000 -0.22959 0.00000 0.00000 -0.22959 0.00000 0.00000 0.00000 0.45918 0.00000 0.00000 0.45918 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 Se VCOUL-ZERO = 0.13066E+00 :EFG002: EFG = -4.13737 *10**21 V / m**2 V20 TOT/SRF= -3.58307 0.01033 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 2.06869 0.00000 0.00000 2.06869 0.00000 0.00000 0.00000 2.06869 0.00000 0.00000 2.06869 0.00000 0.00000 0.00000 -4.13737 0.00000 0.00000 -4.13737 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 1787.869 0.000 0.000 1787.869 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.5504176E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.5504176E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4446186E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4446186E-03 :DEN : DENSITY INTEGRALS = -6223.963868 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.65951 0.65239 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.42733 -0.65951 -0.76782 v5,v5c,v5x 0.17315 0.65239 -0.47924 :VZERY:v0,v0c,v0x -0.69294 0.00000 -0.69294 v5,v5c,v5x -0.69294 0.00000 -0.69294 :VZERX:v0,v0c,v0x 0.07550 0.75341 -0.67791 v5,v5c,v5x 0.07550 0.75341 -0.67791 ------- FeSe.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5675 E(BOTTOM)= -3.605 E(TOP)= -3.530 LOCAL ORBITAL :E2_0001: E( 2)= 0.2400 E(BOTTOM)= -0.010 E(TOP)= 0.490 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Se :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= 0.3000 APW+lo :E2_0002: E( 2)= -3.1250 E(BOTTOM)= -3.160 E(TOP)= -3.090 LOCAL ORBITAL :E0_0002: E( 0)= -1.0100 E(BOTTOM)= -1.550 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 551LOs: 54 RKM= 7.99 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5711902 -3.5711902 -3.5627191 -3.5627191 -3.5592012 :EIG00006: -3.5573208 -3.1219745 -3.1219148 -3.1214620 -3.1214411 :EIG00011: -3.1210552 -3.1210552 -3.1210071 -3.1210071 -3.1203466 :EIG00016: -3.1203032 -0.6607120 -0.5693019 -0.0391702 0.0781464 :EIG00021: 0.0948329 0.0948329 0.1506016 0.1593185 0.1593185 :EIG00026: 0.2838445 0.2867094 0.3286498 0.3443672 0.3443672 :EIG00031: 0.3777106 0.4275613 0.5277892 0.5277892 0.5881676 :EIG00036: 0.7358835 0.7979990 0.8921044 0.8921044 0.9150049 :EIG00041: 1.2866017 1.3449019 1.3577151 1.3698384 1.3754557 :EIG00046: 1.3789967 1.3789967 1.4300545 1.4676993 1.4676993 :EIG00051: 1.5869161 1.5869161 1.6774132 1.7093372 1.8901892 :EIG00056: 1.9654912 ******************************************************** :KPT : NUMBER OF K-POINTS: 819 ------- FeSe.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00022: 22 0.082127 0.146881 2.00000000 :BAN00023: 23 0.100498 0.157914 2.00000000 :BAN00024: 24 0.121271 0.179313 2.00000000 :BAN00025: 25 0.156593 0.240088 2.00000000 :BAN00026: 26 0.201447 0.287641 2.00000000 :BAN00027: 27 0.222461 0.300106 2.00000000 :BAN00028: 28 0.224639 0.328650 2.00000000 :BAN00029: 29 0.268308 0.358301 1.92534848 :BAN00030: 30 0.268308 0.358301 1.86087052 :BAN00031: 31 0.305774 0.453913 0.11784527 :BAN00032: 32 0.306039 0.455145 0.09593135 :BAN00033: 33 0.392424 0.527789 0.00000000 :BAN00034: 34 0.392424 0.527789 0.00000000 :BAN00035: 35 0.588168 0.851676 0.00000000 :BAN00036: 36 0.695022 0.862286 0.00000000 :BAN00037: 37 0.771320 0.970626 0.00000000 Energy to separate low and high energystates: -0.08917 :NLDA : NUMBER OF ELECTRONS = 60.000 :FLDA : F E R M I - ENERGY = 0.82896 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 60.000 :FER : F E R M I - ENERGY = 0.42210 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.045965 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3851 6.4396 6.1770 0.0345 2.1286 4.3110 0.0000 1.3599 1.2236 1.2401 2.3534 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0624 -0.6213 6.0476 -3.5343 0.0564 -0.6158 0.0065 -0.7519 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3226 0.0523 0.3920 0.1029 6.1206 0.2525 0.0281 0.1456 :VZZ001: EFG INSIDE SPHERE 1 = 0.477778 UP TO R = 2.38000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.646580 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.4031 2.187010.0434 0.0107 0.7442 1.4428 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: 1.2991 -0.5905 0.0147 -0.6850 9.9819 -3.1212 0.0002 -2.7268 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.1040 0.0792 2.1723 0.0999 0.0615 0.2124 0.0105 0.2512 :VZZ002: EFG INSIDE SPHERE 2 = -4.131280 UP TO R = 2.11000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 60.000000 :SUM : SUM OF EIGENVALUES = -103.136571788 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 76.95214057 = 26.1486156787 sum_i Sigma_oo(i)*n(i)/2= 81.7576814767 *n/2= 81.7491402825 :EORB -0.705146013466 ------- FeSe.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.460597806 Ry :2S 001: 2S -59.385552932 Ry :2PP001: 2P* -51.087629869 Ry :2P 001: 2P -50.170219548 Ry :3S 001: 3S -6.057410432 Ry 2.ATOM Se 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 1417.906 0.000 0.000 -1417.906 :1S 002: 1S -918.025198376 Ry :2S 002: 2S -117.290987543 Ry :2PP002: 2P* -105.138551509 Ry :2P 002: 2P -102.069174317 Ry :3S 002: 3S -14.904429264 Ry :3PP002: 3P* -10.749133571 Ry :3P 002: 3P -10.317587304 Ry ------- FeSe.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.823148 0.000000 14883.056902 14888.880051 :RTO002: 2 54.271716 0.000000 39112.288415 39166.560130 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 6.6148696 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0450316 :NTO002: TOTAL CHARGE IN SPHERE 2 = 31.6461820 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 120.00000 119.99730 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 6.6178352 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0450914 :OTO002: TOTAL CHARGE IN SPHERE 2 = 31.6459910 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 120.00000 120.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0002564 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0001706 :DIS : CHARGE DISTANCE ( 0.0002564 for atom 1 spin 1) 0.0002135 :BIG check (qbig,qrms,qtot) 0.855D-04 0.154D-03 0.214D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 8.77597 DISTAN 0.0001203 :CHARG: CLM CHARGE TOTAL 3.20594 DISTAN 0.0002734 :REDuction and DMIX in Broyd: 1.0995 0.2000 :INFO : Dynamic rescale 0.409D+01 :INFO : Number of Memory Steps 8 Skipping 432 :INFO : Reduction 1.0062 Expected 0.0147 Next 0.0138 All 1.0050 :INFO : Bounds 0.990D-01 0.200D+00 0.725D+01 0.990D-01 :DIRM : MEMORY 8/8 RESCALE 4.093 RED 1.006 PRED 0.015 NEXT 0.014 :INFO : DMIXM and Projections 0.990D-01 0.138D-01 :DIRP : |BROYD|= 0.496D-04 |PRATT|= 0.281D-03 ANGLE= 140.6 DEGREES :DIRB : |BROYD|= 0.165D-03 |PRATT|= 0.163D-02 ANGLE= 157.2 DEGREES MSEC1 MIXING SCHEME WITH 0.099 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 6.6178414 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0450894 :CTO002: TOTAL CHARGE IN SPHERE 2 = 31.6459899 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 120.00000 120.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14812.659400 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 369.963 0.000 0.000 369.963 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 0.000 369.963 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 369.963000000 partial forces ------- FeSe.scf0 -------- --------- :ITE957:957. ITERATION --------- :NATO : 2 INDEPENDEND AND 4 TOTAL ATOMS IN UNITCELL SUBSTANCE: FeSe LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.12881 7.12881 10.43450 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 530.28024 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 80 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.31327E+00 :EFG001: EFG = 0.45929 *10**21 V / m**2 V20 TOT/SRF= 0.39775 -0.05163 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.22964 0.00000 0.00000 -0.22964 0.00000 0.00000 0.00000 -0.22964 0.00000 0.00000 -0.22964 0.00000 0.00000 0.00000 0.45929 0.00000 0.00000 0.45929 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 Se VCOUL-ZERO = 0.13066E+00 :EFG002: EFG = -4.13655 *10**21 V / m**2 V20 TOT/SRF= -3.58236 0.01033 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 2.06828 0.00000 0.00000 2.06828 0.00000 0.00000 0.00000 2.06828 0.00000 0.00000 2.06828 0.00000 0.00000 0.00000 -4.13655 0.00000 0.00000 -4.13655 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 1787.867 0.000 0.000 1787.867 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.5503888E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.5503888E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4446303E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4446303E-03 :DEN : DENSITY INTEGRALS = -6223.963800 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.65951 0.65239 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.42733 -0.65951 -0.76782 v5,v5c,v5x 0.17315 0.65239 -0.47924 :VZERY:v0,v0c,v0x -0.69294 0.00000 -0.69294 v5,v5c,v5x -0.69294 0.00000 -0.69294 :VZERX:v0,v0c,v0x 0.07550 0.75341 -0.67791 v5,v5c,v5x 0.07550 0.75341 -0.67791 ------- FeSe.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5675 E(BOTTOM)= -3.605 E(TOP)= -3.530 LOCAL ORBITAL :E2_0001: E( 2)= 0.2400 E(BOTTOM)= -0.010 E(TOP)= 0.490 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Se :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= 0.3000 APW+lo :E2_0002: E( 2)= -3.1250 E(BOTTOM)= -3.160 E(TOP)= -3.090 LOCAL ORBITAL :E0_0002: E( 0)= -1.0100 E(BOTTOM)= -1.550 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 551LOs: 54 RKM= 7.99 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5711898 -3.5711898 -3.5627187 -3.5627187 -3.5592014 :EIG00006: -3.5573210 -3.1219752 -3.1219156 -3.1214628 -3.1214419 :EIG00011: -3.1210562 -3.1210562 -3.1210081 -3.1210081 -3.1203476 :EIG00016: -3.1203043 -0.6607118 -0.5693018 -0.0391700 0.0781468 :EIG00021: 0.0948331 0.0948331 0.1506019 0.1593188 0.1593188 :EIG00026: 0.2838448 0.2867097 0.3286504 0.3443673 0.3443673 :EIG00031: 0.3777111 0.4275616 0.5277894 0.5277894 0.5881679 :EIG00036: 0.7358839 0.7979995 0.8921047 0.8921047 0.9150054 :EIG00041: 1.2866020 1.3449028 1.3577156 1.3698389 1.3754563 :EIG00046: 1.3789973 1.3789973 1.4300548 1.4676998 1.4676998 :EIG00051: 1.5869165 1.5869165 1.6774137 1.7093374 1.8901895 :EIG00056: 1.9654916 ******************************************************** :KPT : NUMBER OF K-POINTS: 819 ------- FeSe.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00022: 22 0.082128 0.146881 2.00000000 :BAN00023: 23 0.100498 0.157915 2.00000000 :BAN00024: 24 0.121271 0.179314 2.00000000 :BAN00025: 25 0.156594 0.240088 2.00000000 :BAN00026: 26 0.201447 0.287641 2.00000000 :BAN00027: 27 0.222462 0.300106 2.00000000 :BAN00028: 28 0.224639 0.328650 2.00000000 :BAN00029: 29 0.268308 0.358301 1.92534850 :BAN00030: 30 0.268308 0.358301 1.86087046 :BAN00031: 31 0.305774 0.453913 0.11784440 :BAN00032: 32 0.306039 0.455146 0.09593049 :BAN00033: 33 0.392425 0.527789 0.00000000 :BAN00034: 34 0.392425 0.527789 0.00000000 :BAN00035: 35 0.588168 0.851676 0.00000000 :BAN00036: 36 0.695023 0.862286 0.00000000 :BAN00037: 37 0.771320 0.970626 0.00000000 Energy to separate low and high energystates: -0.08917 :NLDA : NUMBER OF ELECTRONS = 60.000 :FLDA : F E R M I - ENERGY = 0.82896 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 60.000 :FER : F E R M I - ENERGY = 0.42210 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.045965 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3851 6.4396 6.1770 0.0345 2.1286 4.3110 0.0000 1.3599 1.2236 1.2401 2.3534 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0624 -0.6213 6.0476 -3.5343 0.0564 -0.6158 0.0065 -0.7519 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3226 0.0523 0.3920 0.1029 6.1206 0.2525 0.0281 0.1456 :VZZ001: EFG INSIDE SPHERE 1 = 0.477570 UP TO R = 2.38000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.646580 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.4031 2.187010.0434 0.0107 0.7442 1.4428 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: 1.2991 -0.5905 0.0147 -0.6850 9.9819 -3.1212 0.0002 -2.7267 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.1040 0.0792 2.1723 0.0999 0.0615 0.2124 0.0105 0.2512 :VZZ002: EFG INSIDE SPHERE 2 = -4.131338 UP TO R = 2.11000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 60.000000 :SUM : SUM OF EIGENVALUES = -103.136579927 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 76.95214057 = 26.1486156787 sum_i Sigma_oo(i)*n(i)/2= 81.7576814767 *n/2= 81.7491402825 :EORB -0.705146013466 ------- FeSe.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.460598154 Ry :2S 001: 2S -59.385552962 Ry :2PP001: 2P* -51.087629942 Ry :2P 001: 2P -50.170219618 Ry :3S 001: 3S -6.057410181 Ry 2.ATOM Se 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 1417.896 0.000 0.000 -1417.896 :1S 002: 1S -918.025200815 Ry :2S 002: 2S -117.290989611 Ry :2PP002: 2P* -105.138553654 Ry :2P 002: 2P -102.069176451 Ry :3S 002: 3S -14.904430243 Ry :3PP002: 3P* -10.749134546 Ry :3P 002: 3P -10.317588257 Ry ------- FeSe.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.823148 0.000000 14883.056927 14888.880075 :RTO002: 2 54.271733 0.000000 39112.288454 39166.560187 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 6.6148670 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0450322 :NTO002: TOTAL CHARGE IN SPHERE 2 = 31.6461826 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 120.00000 119.99730 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 6.6178414 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0450894 :OTO002: TOTAL CHARGE IN SPHERE 2 = 31.6459899 :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 = 0.0001716 :DIS : CHARGE DISTANCE ( 0.0002550 for atom 1 spin 1) 0.0002133 :BIG check (qbig,qrms,qtot) 0.850D-04 0.154D-03 0.213D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 8.77597 DISTAN 0.0001219 :CHARG: CLM CHARGE TOTAL 3.20594 DISTAN 0.0002760 :REDuction and DMIX in Broyd: 1.0994 0.2000 :INFO : Dynamic rescale 0.423D+01 :INFO : Number of Memory Steps 8 Skipping 433 :INFO : Reduction 1.0116 Expected 0.0138 Next 0.0270 All 1.0097 :INFO : Bounds 0.980D-01 0.200D+00 0.371D+01 0.980D-01 :DIRM : MEMORY 8/8 RESCALE 4.228 RED 1.012 PRED 0.014 NEXT 0.027 :INFO : DMIXM and Projections 0.980D-01 0.270D-01 :DIRP : |BROYD|= 0.188D-03 |PRATT|= 0.291D-03 ANGLE= 42.4 DEGREES :DIRB : |BROYD|= 0.562D-03 |PRATT|= 0.163D-02 ANGLE= 24.1 DEGREES MSEC1 MIXING SCHEME WITH 0.098 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 6.6178172 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0450953 :CTO002: TOTAL CHARGE IN SPHERE 2 = 31.6459962 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 120.00000 120.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14812.659401 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 369.971 0.000 0.000 369.971 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 369.971 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 369.971000000 partial forces ------- FeSe.scf0 -------- --------- :ITE958:958. ITERATION --------- :NATO : 2 INDEPENDEND AND 4 TOTAL ATOMS IN UNITCELL SUBSTANCE: FeSe LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.12881 7.12881 10.43450 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 530.28024 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 80 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.31327E+00 :EFG001: EFG = 0.45869 *10**21 V / m**2 V20 TOT/SRF= 0.39724 -0.05163 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.22934 0.00000 0.00000 -0.22934 0.00000 0.00000 0.00000 -0.22934 0.00000 0.00000 -0.22934 0.00000 0.00000 0.00000 0.45869 0.00000 0.00000 0.45869 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 Se VCOUL-ZERO = 0.13066E+00 :EFG002: EFG = -4.14071 *10**21 V / m**2 V20 TOT/SRF= -3.58596 0.01032 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 2.07035 0.00000 0.00000 2.07035 0.00000 0.00000 0.00000 2.07035 0.00000 0.00000 2.07035 0.00000 0.00000 0.00000 -4.14071 0.00000 0.00000 -4.14071 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 1787.809 0.000 0.000 1787.809 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.5504787E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.5504787E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4445659E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4445659E-03 :DEN : DENSITY INTEGRALS = -6223.964007 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.65951 0.65239 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.42732 -0.65951 -0.76781 v5,v5c,v5x 0.17314 0.65239 -0.47924 :VZERY:v0,v0c,v0x -0.69294 0.00000 -0.69294 v5,v5c,v5x -0.69294 0.00000 -0.69294 :VZERX:v0,v0c,v0x 0.07550 0.75340 -0.67791 v5,v5c,v5x 0.07550 0.75340 -0.67791 ------- FeSe.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5675 E(BOTTOM)= -3.605 E(TOP)= -3.530 LOCAL ORBITAL :E2_0001: E( 2)= 0.2400 E(BOTTOM)= -0.010 E(TOP)= 0.490 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Se :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= 0.3000 APW+lo :E2_0002: E( 2)= -3.1250 E(BOTTOM)= -3.160 E(TOP)= -3.090 LOCAL ORBITAL :E0_0002: E( 0)= -1.0100 E(BOTTOM)= -1.550 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 551LOs: 54 RKM= 7.99 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5711927 -3.5711927 -3.5627217 -3.5627217 -3.5592008 :EIG00006: -3.5573204 -3.1219731 -3.1219134 -3.1214606 -3.1214396 :EIG00011: -3.1210529 -3.1210529 -3.1210048 -3.1210048 -3.1203440 :EIG00016: -3.1203007 -0.6607128 -0.5693024 -0.0391714 0.0781443 :EIG00021: 0.0948318 0.0948318 0.1505991 0.1593173 0.1593173 :EIG00026: 0.2838435 0.2867085 0.3286466 0.3443662 0.3443662 :EIG00031: 0.3777078 0.4275601 0.5277883 0.5277883 0.5881661 :EIG00036: 0.7358814 0.7979973 0.8921025 0.8921025 0.9150035 :EIG00041: 1.2866007 1.3448993 1.3577137 1.3698368 1.3754535 :EIG00046: 1.3789946 1.3789946 1.4300531 1.4676975 1.4676975 :EIG00051: 1.5869146 1.5869146 1.6774104 1.7093361 1.8901870 :EIG00056: 1.9654893 ******************************************************** :KPT : NUMBER OF K-POINTS: 819 ------- FeSe.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00022: 22 0.082126 0.146879 2.00000000 :BAN00023: 23 0.100496 0.157912 2.00000000 :BAN00024: 24 0.121269 0.179312 2.00000000 :BAN00025: 25 0.156591 0.240086 2.00000000 :BAN00026: 26 0.201445 0.287640 2.00000000 :BAN00027: 27 0.222460 0.300105 2.00000000 :BAN00028: 28 0.224637 0.328647 2.00000000 :BAN00029: 29 0.268307 0.358300 1.92534932 :BAN00030: 30 0.268307 0.358300 1.86087438 :BAN00031: 31 0.305773 0.453911 0.11784985 :BAN00032: 32 0.306038 0.455144 0.09593567 :BAN00033: 33 0.392422 0.527788 0.00000000 :BAN00034: 34 0.392422 0.527788 0.00000000 :BAN00035: 35 0.588166 0.851675 0.00000000 :BAN00036: 36 0.695021 0.862284 0.00000000 :BAN00037: 37 0.771317 0.970624 0.00000000 Energy to separate low and high energystates: -0.08917 :NLDA : NUMBER OF ELECTRONS = 60.000 :FLDA : F E R M I - ENERGY = 0.82896 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 60.000 :FER : F E R M I - ENERGY = 0.42209 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.045967 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3851 6.4396 6.1770 0.0345 2.1286 4.3110 0.0000 1.3599 1.2236 1.2401 2.3534 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0624 -0.6213 6.0476 -3.5343 0.0564 -0.6158 0.0065 -0.7519 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3226 0.0523 0.3920 0.1029 6.1206 0.2525 0.0281 0.1456 :VZZ001: EFG INSIDE SPHERE 1 = 0.478709 UP TO R = 2.38000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.646575 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.4031 2.187010.0434 0.0107 0.7442 1.4428 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: 1.2991 -0.5905 0.0147 -0.6850 9.9819 -3.1211 0.0002 -2.7268 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.1040 0.0792 2.1723 0.0999 0.0615 0.2124 0.0105 0.2512 :VZZ002: EFG INSIDE SPHERE 2 = -4.131122 UP TO R = 2.11000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 60.000000 :SUM : SUM OF EIGENVALUES = -103.136588769 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 76.95214057 = 26.1486156787 sum_i Sigma_oo(i)*n(i)/2= 81.7576814767 *n/2= 81.7491402825 :EORB -0.705146013466 ------- FeSe.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.460593082 Ry :2S 001: 2S -59.385551577 Ry :2PP001: 2P* -51.087628065 Ry :2P 001: 2P -50.170217785 Ry :3S 001: 3S -6.057411959 Ry 2.ATOM Se 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 1417.882 0.000 0.000 -1417.882 :1S 002: 1S -918.025193608 Ry :2S 002: 2S -117.290983642 Ry :2PP002: 2P* -105.138547446 Ry :2P 002: 2P -102.069170276 Ry :3S 002: 3S -14.904427180 Ry :3PP002: 3P* -10.749131495 Ry :3P 002: 3P -10.317585262 Ry ------- FeSe.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.823156 0.000000 14883.056867 14888.880024 :RTO002: 2 54.271665 0.000000 39112.288317 39166.559982 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 6.6148730 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0450340 :NTO002: TOTAL CHARGE IN SPHERE 2 = 31.6461779 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 120.00000 119.99730 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 6.6178172 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0450953 :OTO002: TOTAL CHARGE IN SPHERE 2 = 31.6459962 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 120.00000 120.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0002597 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0001630 :DIS : CHARGE DISTANCE ( 0.0002597 for atom 1 spin 1) 0.0002113 :BIG check (qbig,qrms,qtot) 0.866D-04 0.153D-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 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 8.77596 DISTAN 0.0001163 :CHARG: CLM CHARGE TOTAL 3.20594 DISTAN 0.0002671 :REDuction and DMIX in Broyd: 1.0995 0.2000 :INFO : Dynamic rescale 0.443D+01 :INFO : Number of Memory Steps 8 Skipping 434 :INFO : Reduction 0.9606 Expected 0.0270 Next 0.0271 All 0.9672 :INFO : Bounds 0.101D+00 0.200D+00 0.369D+01 0.101D+00 :DIRM : MEMORY 8/8 RESCALE 4.432 RED 0.961 PRED 0.027 NEXT 0.027 :INFO : DMIXM and Projections 0.101D+00 0.271D-01 :DIRP : |BROYD|= 0.644D-04 |PRATT|= 0.301D-03 ANGLE= 125.6 DEGREES :DIRB : |BROYD|= 0.198D-03 |PRATT|= 0.163D-02 ANGLE= 152.2 DEGREES MSEC1 MIXING SCHEME WITH 0.101 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 6.6178234 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0450927 :CTO002: TOTAL CHARGE IN SPHERE 2 = 31.6459955 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 120.00000 120.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14812.659401 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 369.927 0.000 0.000 369.927 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 369.927 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 369.927000000 partial forces ------- FeSe.scf0 -------- --------- :ITE959:959. ITERATION --------- :NATO : 2 INDEPENDEND AND 4 TOTAL ATOMS IN UNITCELL SUBSTANCE: FeSe LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.12881 7.12881 10.43450 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 530.28024 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 80 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.31327E+00 :EFG001: EFG = 0.45907 *10**21 V / m**2 V20 TOT/SRF= 0.39757 -0.05163 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.22954 0.00000 0.00000 -0.22954 0.00000 0.00000 0.00000 -0.22954 0.00000 0.00000 -0.22954 0.00000 0.00000 0.00000 0.45907 0.00000 0.00000 0.45907 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 Se VCOUL-ZERO = 0.13066E+00 :EFG002: EFG = -4.13943 *10**21 V / m**2 V20 TOT/SRF= -3.58485 0.01033 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 2.06971 0.00000 0.00000 2.06971 0.00000 0.00000 0.00000 2.06971 0.00000 0.00000 2.06971 0.00000 0.00000 0.00000 -4.13943 0.00000 0.00000 -4.13943 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 1787.885 0.000 0.000 1787.885 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.5504720E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.5504720E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4445912E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4445912E-03 :DEN : DENSITY INTEGRALS = -6223.964044 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.65951 0.65239 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.42732 -0.65951 -0.76782 v5,v5c,v5x 0.17314 0.65239 -0.47924 :VZERY:v0,v0c,v0x -0.69294 0.00000 -0.69294 v5,v5c,v5x -0.69294 0.00000 -0.69294 :VZERX:v0,v0c,v0x 0.07550 0.75340 -0.67791 v5,v5c,v5x 0.07550 0.75340 -0.67791 ------- FeSe.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5675 E(BOTTOM)= -3.605 E(TOP)= -3.530 LOCAL ORBITAL :E2_0001: E( 2)= 0.2400 E(BOTTOM)= -0.010 E(TOP)= 0.490 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Se :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= 0.3000 APW+lo :E2_0002: E( 2)= -3.1250 E(BOTTOM)= -3.160 E(TOP)= -3.090 LOCAL ORBITAL :E0_0002: E( 0)= -1.0100 E(BOTTOM)= -1.550 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 551LOs: 54 RKM= 7.99 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5711914 -3.5711914 -3.5627203 -3.5627203 -3.5592007 :EIG00006: -3.5573202 -3.1219724 -3.1219127 -3.1214599 -3.1214390 :EIG00011: -3.1210526 -3.1210526 -3.1210045 -3.1210045 -3.1203438 :EIG00016: -3.1203005 -0.6607120 -0.5693017 -0.0391706 0.0781454 :EIG00021: 0.0948324 0.0948324 0.1506002 0.1593181 0.1593181 :EIG00026: 0.2838442 0.2867092 0.3286482 0.3443668 0.3443668 :EIG00031: 0.3777091 0.4275611 0.5277891 0.5277891 0.5881669 :EIG00036: 0.7358826 0.7979981 0.8921035 0.8921035 0.9150043 :EIG00041: 1.2866017 1.3449004 1.3577146 1.3698377 1.3754547 :EIG00046: 1.3789954 1.3789954 1.4300538 1.4676985 1.4676985 :EIG00051: 1.5869156 1.5869156 1.6774117 1.7093369 1.8901883 :EIG00056: 1.9654903 ******************************************************** :KPT : NUMBER OF K-POINTS: 819 ------- FeSe.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00022: 22 0.082127 0.146880 2.00000000 :BAN00023: 23 0.100497 0.157913 2.00000000 :BAN00024: 24 0.121270 0.179313 2.00000000 :BAN00025: 25 0.156592 0.240087 2.00000000 :BAN00026: 26 0.201446 0.287640 2.00000000 :BAN00027: 27 0.222460 0.300105 2.00000000 :BAN00028: 28 0.224638 0.328648 2.00000000 :BAN00029: 29 0.268307 0.358301 1.92534848 :BAN00030: 30 0.268307 0.358301 1.86087236 :BAN00031: 31 0.305774 0.453912 0.11784699 :BAN00032: 32 0.306039 0.455145 0.09593314 :BAN00033: 33 0.392423 0.527789 0.00000000 :BAN00034: 34 0.392423 0.527789 0.00000000 :BAN00035: 35 0.588167 0.851675 0.00000000 :BAN00036: 36 0.695022 0.862285 0.00000000 :BAN00037: 37 0.771318 0.970625 0.00000000 Energy to separate low and high energystates: -0.08917 :NLDA : NUMBER OF ELECTRONS = 60.000 :FLDA : F E R M I - ENERGY = 0.82896 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 60.000 :FER : F E R M I - ENERGY = 0.42210 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.045967 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3851 6.4396 6.1770 0.0345 2.1286 4.3110 0.0000 1.3599 1.2236 1.2401 2.3534 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0624 -0.6213 6.0476 -3.5343 0.0564 -0.6158 0.0065 -0.7519 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3226 0.0523 0.3920 0.1029 6.1206 0.2525 0.0281 0.1456 :VZZ001: EFG INSIDE SPHERE 1 = 0.478313 UP TO R = 2.38000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.646575 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.4031 2.187010.0434 0.0107 0.7442 1.4428 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: 1.2991 -0.5905 0.0147 -0.6850 9.9819 -3.1211 0.0002 -2.7268 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.1040 0.0792 2.1723 0.0999 0.0615 0.2124 0.0105 0.2512 :VZZ002: EFG INSIDE SPHERE 2 = -4.131124 UP TO R = 2.11000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 60.000000 :SUM : SUM OF EIGENVALUES = -103.136545215 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 76.95214057 = 26.1486156787 sum_i Sigma_oo(i)*n(i)/2= 81.7576814767 *n/2= 81.7491402825 :EORB -0.705146013466 ------- FeSe.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.460595388 Ry :2S 001: 2S -59.385551456 Ry :2PP001: 2P* -51.087628245 Ry :2P 001: 2P -50.170217938 Ry :3S 001: 3S -6.057410971 Ry 2.ATOM Se 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 1417.931 0.000 0.000 -1417.931 :1S 002: 1S -918.025194355 Ry :2S 002: 2S -117.290983882 Ry :2PP002: 2P* -105.138547772 Ry :2P 002: 2P -102.069170590 Ry :3S 002: 3S -14.904426734 Ry :3PP002: 3P* -10.749131052 Ry :3P 002: 3P -10.317584810 Ry ------- FeSe.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.823158 0.000000 14883.056797 14888.879955 :RTO002: 2 54.271669 0.000000 39112.288370 39166.560039 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 6.6148728 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0450342 :NTO002: TOTAL CHARGE IN SPHERE 2 = 31.6461778 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 120.00000 119.99730 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 6.6178234 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0450927 :OTO002: TOTAL CHARGE IN SPHERE 2 = 31.6459955 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 120.00000 120.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0002547 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0001636 :DIS : CHARGE DISTANCE ( 0.0002547 for atom 1 spin 1) 0.0002091 :BIG check (qbig,qrms,qtot) 0.849D-04 0.151D-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 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 8.77598 DISTAN 0.0001177 :CHARG: CLM CHARGE TOTAL 3.20594 DISTAN 0.0002701 :REDuction and DMIX in Broyd: 1.0995 0.2000 :INFO : Dynamic rescale 0.467D+01 :INFO : Number of Memory Steps 8 Skipping 435 :INFO : Reduction 1.0119 Expected 0.0271 Next 0.0190 All 1.0114 :INFO : Bounds 0.100D+00 0.200D+00 0.526D+01 0.100D+00 :DIRM : MEMORY 8/8 RESCALE 4.668 RED 1.012 PRED 0.027 NEXT 0.019 :INFO : DMIXM and Projections 0.100D+00 0.190D-01 :DIRP : |BROYD|= 0.504D-03 |PRATT|= 0.317D-03 ANGLE= 26.2 DEGREES :DIRB : |BROYD|= 0.228D-02 |PRATT|= 0.164D-02 ANGLE= 18.5 DEGREES MSEC1 MIXING SCHEME WITH 0.100 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 6.6177749 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0451247 :CTO002: TOTAL CHARGE IN SPHERE 2 = 31.6459879 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 120.00000 120.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14812.659401 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 369.954 0.000 0.000 369.954 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 369.954 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 369.954000000 partial forces ------- FeSe.scf0 -------- --------- :ITE960:960. ITERATION --------- :NATO : 2 INDEPENDEND AND 4 TOTAL ATOMS IN UNITCELL SUBSTANCE: FeSe LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.12881 7.12881 10.43450 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 530.28024 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 80 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.31327E+00 :EFG001: EFG = 0.45336 *10**21 V / m**2 V20 TOT/SRF= 0.39262 -0.05161 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.22668 0.00000 0.00000 -0.22668 0.00000 0.00000 0.00000 -0.22668 0.00000 0.00000 -0.22668 0.00000 0.00000 0.00000 0.45336 0.00000 0.00000 0.45336 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 Se VCOUL-ZERO = 0.13065E+00 :EFG002: EFG = -4.13991 *10**21 V / m**2 V20 TOT/SRF= -3.58527 0.01032 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 2.06996 0.00000 0.00000 2.06996 0.00000 0.00000 0.00000 2.06996 0.00000 0.00000 2.06996 0.00000 0.00000 0.00000 -4.13991 0.00000 0.00000 -4.13991 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 1787.717 0.000 0.000 1787.717 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.5505394E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.5505394E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4444974E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4444974E-03 :DEN : DENSITY INTEGRALS = -6223.962931 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.65950 0.65238 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.42730 -0.65950 -0.76780 v5,v5c,v5x 0.17314 0.65238 -0.47925 :VZERY:v0,v0c,v0x -0.69293 0.00000 -0.69293 v5,v5c,v5x -0.69293 0.00000 -0.69293 :VZERX:v0,v0c,v0x 0.07549 0.75340 -0.67791 v5,v5c,v5x 0.07549 0.75340 -0.67791 ------- FeSe.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5675 E(BOTTOM)= -3.605 E(TOP)= -3.530 LOCAL ORBITAL :E2_0001: E( 2)= 0.2350 E(BOTTOM)= -0.010 E(TOP)= 0.480 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Se :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= 0.3000 APW+lo :E2_0002: E( 2)= -3.1250 E(BOTTOM)= -3.160 E(TOP)= -3.090 LOCAL ORBITAL :E0_0002: E( 0)= -1.0100 E(BOTTOM)= -1.550 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 551LOs: 54 RKM= 7.99 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5712034 -3.5712034 -3.5627325 -3.5627325 -3.5591995 :EIG00006: -3.5573191 -3.1219831 -3.1219235 -3.1214704 -3.1214494 :EIG00011: -3.1210632 -3.1210632 -3.1210155 -3.1210155 -3.1203542 :EIG00016: -3.1203110 -0.6607187 -0.5693236 -0.0391808 0.0781327 :EIG00021: 0.0948271 0.0948271 0.1505900 0.1593134 0.1593134 :EIG00026: 0.2838398 0.2867047 0.3286350 0.3443661 0.3443661 :EIG00031: 0.3777027 0.4275577 0.5278029 0.5278029 0.5881613 :EIG00036: 0.7359336 0.7980309 0.8920975 0.8920975 0.9150012 :EIG00041: 1.2867428 1.3448943 1.3577744 1.3700057 1.3755108 :EIG00046: 1.3790068 1.3790068 1.4300494 1.4677878 1.4677878 :EIG00051: 1.5870918 1.5870918 1.6774073 1.7094433 1.8902392 :EIG00056: 1.9661849 ******************************************************** :KPT : NUMBER OF K-POINTS: 819 ------- FeSe.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00022: 22 0.082121 0.146873 2.00000000 :BAN00023: 23 0.100487 0.157903 2.00000000 :BAN00024: 24 0.121264 0.179309 2.00000000 :BAN00025: 25 0.156582 0.240080 2.00000000 :BAN00026: 26 0.201440 0.287636 2.00000000 :BAN00027: 27 0.222453 0.300101 2.00000000 :BAN00028: 28 0.224635 0.328635 2.00000000 :BAN00029: 29 0.268301 0.358301 1.92533825 :BAN00030: 30 0.268301 0.358301 1.86086163 :BAN00031: 31 0.305771 0.453915 0.11785304 :BAN00032: 32 0.306036 0.455148 0.09594206 :BAN00033: 33 0.392421 0.527803 0.00000000 :BAN00034: 34 0.392421 0.527803 0.00000000 :BAN00035: 35 0.588161 0.851681 0.00000000 :BAN00036: 36 0.695053 0.862306 0.00000000 :BAN00037: 37 0.771341 0.970670 0.00000000 Energy to separate low and high energystates: -0.08918 :NLDA : NUMBER OF ELECTRONS = 60.000 :FLDA : F E R M I - ENERGY = 0.82896 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 60.000 :FER : F E R M I - ENERGY = 0.42210 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.045871 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3851 6.4396 6.1769 0.0345 2.1286 4.3110 0.0000 1.3599 1.2236 1.2401 2.3533 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0624 -0.6213 6.0476 -3.5343 0.0564 -0.6158 0.0065 -0.7519 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3226 0.0523 0.3920 0.1029 6.1205 0.2525 0.0281 0.1456 :VZZ001: EFG INSIDE SPHERE 1 = 0.482882 UP TO R = 2.38000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.646634 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.4031 2.187010.0434 0.0107 0.7442 1.4428 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: 1.2991 -0.5905 0.0147 -0.6850 9.9819 -3.1212 0.0002 -2.7267 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.1040 0.0792 2.1723 0.0999 0.0615 0.2124 0.0105 0.2512 :VZZ002: EFG INSIDE SPHERE 2 = -4.131355 UP TO R = 2.11000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 60.000000 :SUM : SUM OF EIGENVALUES = -103.137097934 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 76.95214057 = 26.1486156787 sum_i Sigma_oo(i)*n(i)/2= 81.7576814767 *n/2= 81.7491402825 :EORB -0.705146013466 ------- FeSe.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.460602875 Ry :2S 001: 2S -59.385565152 Ry :2PP001: 2P* -51.087641291 Ry :2P 001: 2P -50.170231039 Ry :3S 001: 3S -6.057419208 Ry 2.ATOM Se 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 1417.807 0.000 0.000 -1417.807 :1S 002: 1S -918.025202491 Ry :2S 002: 2S -117.290994079 Ry :2PP002: 2P* -105.138557684 Ry :2P 002: 2P -102.069180541 Ry :3S 002: 3S -14.904437214 Ry :3PP002: 3P* -10.749141485 Ry :3P 002: 3P -10.317595215 Ry ------- FeSe.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.823173 0.000000 14883.057485 14888.880657 :RTO002: 2 54.272154 0.000000 39112.288184 39166.560338 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 6.6149486 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0449379 :NTO002: TOTAL CHARGE IN SPHERE 2 = 31.6462361 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 120.00000 119.99730 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 6.6177749 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0451247 :OTO002: TOTAL CHARGE IN SPHERE 2 = 31.6459879 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 120.00000 120.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0004797 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0002214 :DIS : CHARGE DISTANCE ( 0.0004797 for atom 1 spin 1) 0.0003505 :BIG check (qbig,qrms,qtot) 0.160D-03 0.264D-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 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 8.77590 DISTAN 0.0001030 :CHARG: CLM CHARGE TOTAL 3.20594 DISTAN 0.0002398 :REDuction and DMIX in Broyd: 1.0993 0.2000 :INFO : Dynamic rescale 0.480D+01 :INFO : Number of Memory Steps 8 Skipping 436 :INFO : Reduction 0.8812 Expected 0.0190 Next 0.0096 All 0.8872 :INFO : Bounds 0.113D+00 0.200D+00 0.104D+02 0.113D+00 :DIRM : MEMORY 8/8 RESCALE 4.804 RED 0.881 PRED 0.019 NEXT 0.010 :INFO : DMIXM and Projections 0.113D+00 0.959D-02 :DIRP : |BROYD|= 0.349D-03 |PRATT|= 0.322D-03 ANGLE= 141.0 DEGREES :DIRB : |BROYD|= 0.131D-02 |PRATT|= 0.164D-02 ANGLE= 149.4 DEGREES MSEC1 MIXING SCHEME WITH 0.113 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 6.6178183 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0451022 :CTO002: TOTAL CHARGE IN SPHERE 2 = 31.6459887 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 120.00000 120.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14812.659475 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 369.910 0.000 0.000 369.910 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 0.000 369.910 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 369.910000000 partial forces ------- FeSe.scf0 -------- --------- :ITE961:961. ITERATION --------- :NATO : 2 INDEPENDEND AND 4 TOTAL ATOMS IN UNITCELL SUBSTANCE: FeSe LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.12881 7.12881 10.43450 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 530.28024 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 80 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.31327E+00 :EFG001: EFG = 0.45644 *10**21 V / m**2 V20 TOT/SRF= 0.39529 -0.05163 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.22822 0.00000 0.00000 -0.22822 0.00000 0.00000 0.00000 -0.22822 0.00000 0.00000 -0.22822 0.00000 0.00000 0.00000 0.45644 0.00000 0.00000 0.45644 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 Se VCOUL-ZERO = 0.13066E+00 :EFG002: EFG = -4.13641 *10**21 V / m**2 V20 TOT/SRF= -3.58224 0.01034 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 2.06820 0.00000 0.00000 2.06820 0.00000 0.00000 0.00000 2.06820 0.00000 0.00000 2.06820 0.00000 0.00000 0.00000 -4.13641 0.00000 0.00000 -4.13641 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 1787.903 0.000 0.000 1787.903 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.5504581E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.5504581E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4445854E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4445854E-03 :DEN : DENSITY INTEGRALS = -6223.963611 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.65951 0.65239 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.42732 -0.65951 -0.76781 v5,v5c,v5x 0.17315 0.65239 -0.47924 :VZERY:v0,v0c,v0x -0.69294 0.00000 -0.69294 v5,v5c,v5x -0.69294 0.00000 -0.69294 :VZERX:v0,v0c,v0x 0.07550 0.75341 -0.67791 v5,v5c,v5x 0.07550 0.75341 -0.67791 ------- FeSe.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5675 E(BOTTOM)= -3.605 E(TOP)= -3.530 LOCAL ORBITAL :E2_0001: E( 2)= 0.2400 E(BOTTOM)= -0.010 E(TOP)= 0.490 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Se :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= 0.3000 APW+lo :E2_0002: E( 2)= -3.1250 E(BOTTOM)= -3.160 E(TOP)= -3.090 LOCAL ORBITAL :E0_0002: E( 0)= -1.0100 E(BOTTOM)= -1.550 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 551LOs: 54 RKM= 7.99 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5711946 -3.5711946 -3.5627236 -3.5627236 -3.5591985 :EIG00006: -3.5573181 -3.1219771 -3.1219175 -3.1214646 -3.1214437 :EIG00011: -3.1210582 -3.1210582 -3.1210101 -3.1210101 -3.1203498 :EIG00016: -3.1203064 -0.6607147 -0.5693045 -0.0391727 0.0781416 :EIG00021: 0.0948316 0.0948316 0.1505970 0.1593167 0.1593167 :EIG00026: 0.2838436 0.2867086 0.3286435 0.3443669 0.3443669 :EIG00031: 0.3777058 0.4275594 0.5277885 0.5277885 0.5881649 :EIG00036: 0.7358791 0.7979972 0.8921016 0.8921016 0.9150033 :EIG00041: 1.2865994 1.3448994 1.3577122 1.3698369 1.3754532 :EIG00046: 1.3789936 1.3789936 1.4300530 1.4676976 1.4676976 :EIG00051: 1.5869148 1.5869148 1.6774113 1.7093348 1.8901862 :EIG00056: 1.9654890 ******************************************************** :KPT : NUMBER OF K-POINTS: 819 ------- FeSe.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00022: 22 0.082126 0.146878 2.00000000 :BAN00023: 23 0.100494 0.157910 2.00000000 :BAN00024: 24 0.121268 0.179312 2.00000000 :BAN00025: 25 0.156589 0.240085 2.00000000 :BAN00026: 26 0.201445 0.287640 2.00000000 :BAN00027: 27 0.222458 0.300105 2.00000000 :BAN00028: 28 0.224637 0.328644 2.00000000 :BAN00029: 29 0.268306 0.358301 1.92534489 :BAN00030: 30 0.268306 0.358301 1.86086926 :BAN00031: 31 0.305774 0.453910 0.11784862 :BAN00032: 32 0.306039 0.455143 0.09593705 :BAN00033: 33 0.392422 0.527789 0.00000000 :BAN00034: 34 0.392422 0.527789 0.00000000 :BAN00035: 35 0.588165 0.851673 0.00000000 :BAN00036: 36 0.695021 0.862283 0.00000000 :BAN00037: 37 0.771317 0.970623 0.00000000 Energy to separate low and high energystates: -0.08917 :NLDA : NUMBER OF ELECTRONS = 60.000 :FLDA : F E R M I - ENERGY = 0.82896 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 60.000 :FER : F E R M I - ENERGY = 0.42209 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.045965 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3851 6.4396 6.1770 0.0345 2.1286 4.3110 0.0000 1.3599 1.2236 1.2401 2.3534 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0624 -0.6213 6.0476 -3.5343 0.0564 -0.6158 0.0065 -0.7519 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3226 0.0523 0.3920 0.1029 6.1206 0.2525 0.0281 0.1456 :VZZ001: EFG INSIDE SPHERE 1 = 0.480106 UP TO R = 2.38000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.646580 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.4031 2.187010.0434 0.0107 0.7442 1.4428 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: 1.2991 -0.5905 0.0147 -0.6850 9.9819 -3.1212 0.0002 -2.7268 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.1040 0.0792 2.1723 0.0999 0.0615 0.2124 0.0105 0.2512 :VZZ002: EFG INSIDE SPHERE 2 = -4.131462 UP TO R = 2.11000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 60.000000 :SUM : SUM OF EIGENVALUES = -103.136721773 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 76.95214057 = 26.1486156787 sum_i Sigma_oo(i)*n(i)/2= 81.7576814767 *n/2= 81.7491402825 :EORB -0.705146013466 ------- FeSe.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.460596680 Ry :2S 001: 2S -59.385554091 Ry :2PP001: 2P* -51.087630736 Ry :2P 001: 2P -50.170220441 Ry :3S 001: 3S -6.057412475 Ry 2.ATOM Se 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 1417.912 0.000 0.000 -1417.912 :1S 002: 1S -918.025199774 Ry :2S 002: 2S -117.290989902 Ry :2PP002: 2P* -105.138553725 Ry :2P 002: 2P -102.069176553 Ry :3S 002: 3S -14.904432205 Ry :3PP002: 3P* -10.749136496 Ry :3P 002: 3P -10.317590227 Ry ------- FeSe.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.823156 0.000000 14883.057127 14888.880283 :RTO002: 2 54.271746 0.000000 39112.288317 39166.560063 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 6.6148686 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0450321 :NTO002: TOTAL CHARGE IN SPHERE 2 = 31.6461820 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 120.00000 119.99730 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 6.6178183 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0451022 :OTO002: TOTAL CHARGE IN SPHERE 2 = 31.6459887 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 120.00000 120.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0002614 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0001718 :DIS : CHARGE DISTANCE ( 0.0002614 for atom 1 spin 1) 0.0002166 :BIG check (qbig,qrms,qtot) 0.871D-04 0.156D-03 0.217D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 8.77594 DISTAN 0.0001116 :CHARG: CLM CHARGE TOTAL 3.20594 DISTAN 0.0002532 :REDuction and DMIX in Broyd: 1.0995 0.2000 :INFO : Dynamic rescale 0.485D+01 :INFO : Number of Memory Steps 8 Skipping 437 :INFO : Reduction 1.0701 Expected 0.0096 Next 0.0898 All 1.0573 :INFO : Bounds 0.107D+00 0.200D+00 0.111D+01 0.107D+00 :DIRM : MEMORY 8/8 RESCALE 4.854 RED 1.070 PRED 0.010 NEXT 0.090 :INFO : DMIXM and Projections 0.107D+00 0.898D-01 :DIRP : |BROYD|= 0.321D-02 |PRATT|= 0.333D-03 ANGLE= 18.8 DEGREES :DIRB : |BROYD|= 0.142D-01 |PRATT|= 0.164D-02 ANGLE= 13.5 DEGREES MSEC1 MIXING SCHEME WITH 0.107 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 6.6175714 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0452133 :CTO002: TOTAL CHARGE IN SPHERE 2 = 31.6460010 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 120.00000 120.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14812.659401 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 369.991 0.000 0.000 369.991 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 369.991 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 369.991000000 partial forces ------- FeSe.scf0 -------- --------- :ITE962:962. ITERATION --------- :NATO : 2 INDEPENDEND AND 4 TOTAL ATOMS IN UNITCELL SUBSTANCE: FeSe LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.12881 7.12881 10.43450 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 530.28024 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 80 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.31321E+00 :EFG001: EFG = 0.42738 *10**21 V / m**2 V20 TOT/SRF= 0.37012 -0.05162 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.21369 0.00000 0.00000 -0.21369 0.00000 0.00000 0.00000 -0.21369 0.00000 0.00000 -0.21369 0.00000 0.00000 0.00000 0.42738 0.00000 0.00000 0.42738 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 Se VCOUL-ZERO = 0.13064E+00 :EFG002: EFG = -4.13342 *10**21 V / m**2 V20 TOT/SRF= -3.57964 0.01038 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 2.06671 0.00000 0.00000 2.06671 0.00000 0.00000 0.00000 2.06671 0.00000 0.00000 2.06671 0.00000 0.00000 0.00000 -4.13342 0.00000 0.00000 -4.13342 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 1788.526 0.000 0.000 1788.526 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.5511673E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.5511673E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4440703E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4440703E-03 :DEN : DENSITY INTEGRALS = -6223.962706 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.65956 0.65241 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.42726 -0.65956 -0.76770 v5,v5c,v5x 0.17315 0.65241 -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 0.07548 0.75339 -0.67792 v5,v5c,v5x 0.07548 0.75339 -0.67792 ------- FeSe.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5675 E(BOTTOM)= -3.605 E(TOP)= -3.530 LOCAL ORBITAL :E2_0001: E( 2)= 0.2350 E(BOTTOM)= -0.010 E(TOP)= 0.480 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Se :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= 0.3000 APW+lo :E2_0002: E( 2)= -3.1250 E(BOTTOM)= -3.160 E(TOP)= -3.090 LOCAL ORBITAL :E0_0002: E( 0)= -1.0100 E(BOTTOM)= -1.550 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 551LOs: 54 RKM= 7.99 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5712433 -3.5712433 -3.5627722 -3.5627722 -3.5591601 :EIG00006: -3.5572795 -3.1219863 -3.1219267 -3.1214730 -3.1214519 :EIG00011: -3.1210696 -3.1210696 -3.1210219 -3.1210219 -3.1203624 :EIG00016: -3.1203191 -0.6607409 -0.5693432 -0.0392054 0.0780820 :EIG00021: 0.0948173 0.0948173 0.1505419 0.1592980 0.1592980 :EIG00026: 0.2838356 0.2867022 0.3285716 0.3443680 0.3443680 :EIG00031: 0.3776565 0.4275441 0.5278051 0.5278051 0.5881344 :EIG00036: 0.7358903 0.7980138 0.8920676 0.8920676 0.9149878 :EIG00041: 1.2867247 1.3448679 1.3577475 1.3699945 1.3754837 :EIG00046: 1.3789677 1.3789677 1.4300361 1.4677748 1.4677748 :EIG00051: 1.5870834 1.5870834 1.6773849 1.7094211 1.8902086 :EIG00056: 1.9661647 ******************************************************** :KPT : NUMBER OF K-POINTS: 819 ------- FeSe.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00022: 22 0.082111 0.146845 2.00000000 :BAN00023: 23 0.100445 0.157857 2.00000000 :BAN00024: 24 0.121245 0.179293 2.00000000 :BAN00025: 25 0.156536 0.240049 2.00000000 :BAN00026: 26 0.201419 0.287632 2.00000000 :BAN00027: 27 0.222417 0.300098 2.00000000 :BAN00028: 28 0.224623 0.328572 2.00000000 :BAN00029: 29 0.268282 0.358300 1.92529132 :BAN00030: 30 0.268282 0.358300 1.86083644 :BAN00031: 31 0.305777 0.453898 0.11787460 :BAN00032: 32 0.306043 0.455132 0.09599489 :BAN00033: 33 0.392400 0.527805 0.00000000 :BAN00034: 34 0.392400 0.527805 0.00000000 :BAN00035: 35 0.588134 0.851656 0.00000000 :BAN00036: 36 0.695046 0.862285 0.00000000 :BAN00037: 37 0.771316 0.970642 0.00000000 Energy to separate low and high energystates: -0.08921 :NLDA : NUMBER OF ELECTRONS = 60.000 :FLDA : F E R M I - ENERGY = 0.82894 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 60.000 :FER : F E R M I - ENERGY = 0.42207 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.045886 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3851 6.4396 6.1769 0.0345 2.1286 4.3110 0.0000 1.3598 1.2240 1.2402 2.3529 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0624 -0.6213 6.0476 -3.5343 0.0564 -0.6158 0.0065 -0.7519 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3227 0.0522 0.3920 0.1029 6.1205 0.2525 0.0281 0.1455 :VZZ001: EFG INSIDE SPHERE 1 = 0.508243 UP TO R = 2.38000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.646601 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.4031 2.187010.0434 0.0107 0.7442 1.4428 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: 1.2991 -0.5905 0.0147 -0.6850 9.9819 -3.1212 0.0002 -2.7271 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.1040 0.0792 2.1723 0.0999 0.0615 0.2124 0.0105 0.2512 :VZZ002: EFG INSIDE SPHERE 2 = -4.132972 UP TO R = 2.11000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 60.000000 :SUM : SUM OF EIGENVALUES = -103.137964633 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 76.95214057 = 26.1486156787 sum_i Sigma_oo(i)*n(i)/2= 81.7576814767 *n/2= 81.7491402825 :EORB -0.705146013466 ------- FeSe.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.460551755 Ry :2S 001: 2S -59.385539696 Ry :2PP001: 2P* -51.087612073 Ry :2P 001: 2P -50.170202163 Ry :3S 001: 3S -6.057431027 Ry 2.ATOM Se 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 1418.232 0.000 0.000 -1418.232 :1S 002: 1S -918.025190853 Ry :2S 002: 2S -117.290990842 Ry :2PP002: 2P* -105.138553131 Ry :2P 002: 2P -102.069176171 Ry :3S 002: 3S -14.904442276 Ry :3PP002: 3P* -10.749146490 Ry :3P 002: 3P -10.317600313 Ry ------- FeSe.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.823389 0.000000 14883.058516 14888.881905 :RTO002: 2 54.272150 0.000000 39112.287171 39166.559321 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 6.6149843 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0449527 :NTO002: TOTAL CHARGE IN SPHERE 2 = 31.6462035 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 120.00000 119.99730 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 6.6175714 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0452133 :OTO002: TOTAL CHARGE IN SPHERE 2 = 31.6460010 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 120.00000 120.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0004832 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0001796 :DIS : CHARGE DISTANCE ( 0.0004832 for atom 1 spin 1) 0.0003314 :BIG check (qbig,qrms,qtot) 0.161D-03 0.258D-03 0.331D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 8.77571 DISTAN 0.0000407 :CHARG: CLM CHARGE TOTAL 3.20591 DISTAN 0.0000659 :REDuction and DMIX in Broyd: 1.0993 0.2000 :INFO : Dynamic rescale 0.475D+01 :INFO : Number of Memory Steps 8 Skipping 438 :INFO : Reduction 0.3166 Expected 0.0898 Next 0.3107 All 0.2650 :INFO : Bounds 0.214D+00 0.200D+00 0.322D+00 0.200D+00 :DIRM : MEMORY 8/8 RESCALE 4.746 RED 0.317 PRED 0.090 NEXT 0.311 :INFO : DMIXM and Projections 0.200D+00 0.311D+00 :DIRP : |BROYD|= 0.317D-03 |PRATT|= 0.222D-03 ANGLE= 33.4 DEGREES :DIRB : |BROYD|= 0.662D-03 |PRATT|= 0.812D-03 ANGLE= 23.0 DEGREES MSEC1 MIXING SCHEME WITH 0.200 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 6.6175945 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0451750 :CTO002: TOTAL CHARGE IN SPHERE 2 = 31.6460278 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 120.00000 120.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14812.659478 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 370.294 0.000 0.000 370.294 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 0.000 370.294 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 370.294000000 partial forces ------- FeSe.scf0 -------- --------- :ITE963:963. ITERATION --------- :NATO : 2 INDEPENDEND AND 4 TOTAL ATOMS IN UNITCELL SUBSTANCE: FeSe LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.12881 7.12881 10.43450 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 530.28024 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 80 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.31321E+00 :EFG001: EFG = 0.42837 *10**21 V / m**2 V20 TOT/SRF= 0.37098 -0.05163 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.21419 0.00000 0.00000 -0.21419 0.00000 0.00000 0.00000 -0.21419 0.00000 0.00000 -0.21419 0.00000 0.00000 0.00000 0.42837 0.00000 0.00000 0.42837 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 Se VCOUL-ZERO = 0.13065E+00 :EFG002: EFG = -4.12269 *10**21 V / m**2 V20 TOT/SRF= -3.57035 0.01040 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 2.06134 0.00000 0.00000 2.06134 0.00000 0.00000 0.00000 2.06134 0.00000 0.00000 2.06134 0.00000 0.00000 0.00000 -4.12269 0.00000 0.00000 -4.12269 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 1788.635 0.000 0.000 1788.635 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.5511163E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.5511163E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4441340E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4441340E-03 :DEN : DENSITY INTEGRALS = -6223.964875 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.65959 0.65241 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.42729 -0.65959 -0.76771 v5,v5c,v5x 0.17315 0.65241 -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 0.07548 0.75340 -0.67791 v5,v5c,v5x 0.07548 0.75340 -0.67791 ------- FeSe.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5675 E(BOTTOM)= -3.605 E(TOP)= -3.530 LOCAL ORBITAL :E2_0001: E( 2)= 0.2350 E(BOTTOM)= -0.010 E(TOP)= 0.480 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Se :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= 0.3000 APW+lo :E2_0002: E( 2)= -3.1250 E(BOTTOM)= -3.160 E(TOP)= -3.090 LOCAL ORBITAL :E0_0002: E( 0)= -1.0100 E(BOTTOM)= -1.550 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 551LOs: 54 RKM= 7.99 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5712326 -3.5712326 -3.5627614 -3.5627614 -3.5591478 :EIG00006: -3.5572672 -3.1219600 -3.1219004 -3.1214469 -3.1214258 :EIG00011: -3.1210465 -3.1210465 -3.1209987 -3.1209987 -3.1203402 :EIG00016: -3.1202969 -0.6607292 -0.5693299 -0.0391988 0.0780887 :EIG00021: 0.0948270 0.0948270 0.1505486 0.1593087 0.1593087 :EIG00026: 0.2838455 0.2867122 0.3285804 0.3443774 0.3443774 :EIG00031: 0.3776658 0.4275528 0.5278181 0.5278181 0.5881424 :EIG00036: 0.7358994 0.7980217 0.8920734 0.8920734 0.9149956 :EIG00041: 1.2867328 1.3448744 1.3577573 1.3700045 1.3754893 :EIG00046: 1.3789720 1.3789720 1.4300449 1.4677845 1.4677845 :EIG00051: 1.5870927 1.5870927 1.6773925 1.7094284 1.8902176 :EIG00056: 1.9661726 ******************************************************** :KPT : NUMBER OF K-POINTS: 819 ------- FeSe.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00022: 22 0.082121 0.146856 2.00000000 :BAN00023: 23 0.100454 0.157864 2.00000000 :BAN00024: 24 0.121254 0.179304 2.00000000 :BAN00025: 25 0.156543 0.240057 2.00000000 :BAN00026: 26 0.201428 0.287642 2.00000000 :BAN00027: 27 0.222424 0.300108 2.00000000 :BAN00028: 28 0.224630 0.328580 2.00000000 :BAN00029: 29 0.268291 0.358309 1.92529193 :BAN00030: 30 0.268291 0.358309 1.86083911 :BAN00031: 31 0.305787 0.453909 0.11787352 :BAN00032: 32 0.306052 0.455143 0.09599545 :BAN00033: 33 0.392410 0.527818 0.00000000 :BAN00034: 34 0.392410 0.527818 0.00000000 :BAN00035: 35 0.588142 0.851664 0.00000000 :BAN00036: 36 0.695055 0.862293 0.00000000 :BAN00037: 37 0.771323 0.970651 0.00000000 Energy to separate low and high energystates: -0.08920 :NLDA : NUMBER OF ELECTRONS = 60.000 :FLDA : F E R M I - ENERGY = 0.82895 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 60.000 :FER : F E R M I - ENERGY = 0.42204 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.045988 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3851 6.4396 6.1770 0.0345 2.1286 4.3111 0.0000 1.3618 1.2262 1.2399 2.3491 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0624 -0.6213 6.0476 -3.5343 0.0564 -0.6158 0.0065 -0.7519 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3226 0.0523 0.3920 0.1028 6.1206 0.2525 0.0281 0.1455 :VZZ001: EFG INSIDE SPHERE 1 = 0.558467 UP TO R = 2.38000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.646653 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.4031 2.187110.0433 0.0107 0.7444 1.4427 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: 1.2991 -0.5905 0.0147 -0.6850 9.9819 -3.1211 0.0002 -2.7270 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.1040 0.0793 2.1724 0.0999 0.0615 0.2124 0.0105 0.2512 :VZZ002: EFG INSIDE SPHERE 2 = -4.180347 UP TO R = 2.11000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 60.000000 :SUM : SUM OF EIGENVALUES = -103.136984482 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 76.9679628214 = 26.1506466816 sum_i Sigma_oo(i)*n(i)/2= 81.7703405082 *n/2= 81.8020720935 :EORB -0.710601018596 ------- FeSe.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.460540548 Ry :2S 001: 2S -59.385517205 Ry :2PP001: 2P* -51.087590726 Ry :2P 001: 2P -50.170180719 Ry :3S 001: 3S -6.057418750 Ry 2.ATOM Se 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 1418.322 0.000 0.000 -1418.322 :1S 002: 1S -918.025169976 Ry :2S 002: 2S -117.290967554 Ry :2PP002: 2P* -105.138530239 Ry :2P 002: 2P -102.069153226 Ry :3S 002: 3S -14.904417590 Ry :3PP002: 3P* -10.749121909 Ry :3P 002: 3P -10.317575768 Ry ------- FeSe.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.823061 0.000000 14883.057639 14888.880700 :RTO002: 2 54.271852 0.000000 39112.287432 39166.559284 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 6.6146768 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0450545 :NTO002: TOTAL CHARGE IN SPHERE 2 = 31.6462554 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 120.00000 119.99730 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 6.6175945 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0451750 :OTO002: TOTAL CHARGE IN SPHERE 2 = 31.6460278 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 120.00000 120.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0005052 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0002086 :DIS : CHARGE DISTANCE ( 0.0005052 for atom 1 spin 1) 0.0003569 :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 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 8.77581 DISTAN 0.0000803 :CHARG: CLM CHARGE TOTAL 3.20591 DISTAN 0.0001990 :REDuction and DMIX in Broyd: 1.0993 0.2000 :INFO : Dynamic rescale 0.476D+01 :INFO : Number of Memory Steps 8 Skipping 439 :INFO : Reduction 2.5521 Expected 0.3107 Next 0.1025 All 2.9553 :INFO : Bounds 0.100D+00 0.200D+00 0.976D+00 0.100D+00 :DIRM : MEMORY 8/8 RESCALE 4.764 RED 2.552 PRED 0.311 NEXT 0.102 :INFO : DMIXM and Projections 0.100D+00 0.102D+00 :DIRP : |BROYD|= 0.464D-03 |PRATT|= 0.220D-03 ANGLE= 43.3 DEGREES :DIRB : |BROYD|= 0.225D-02 |PRATT|= 0.120D-02 ANGLE= 20.7 DEGREES MSEC1 MIXING SCHEME WITH 0.100 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 6.6176280 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0451599 :CTO002: TOTAL CHARGE IN SPHERE 2 = 31.6460261 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 120.00000 120.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14812.664836 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 370.313 0.000 0.000 370.313 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 370.313 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 370.313000000 partial forces ------- FeSe.scf0 -------- --------- :ITE964:964. ITERATION --------- :NATO : 2 INDEPENDEND AND 4 TOTAL ATOMS IN UNITCELL SUBSTANCE: FeSe LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.12881 7.12881 10.43450 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 530.28024 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 80 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.31321E+00 :EFG001: EFG = 0.43354 *10**21 V / m**2 V20 TOT/SRF= 0.37545 -0.05164 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.21677 0.00000 0.00000 -0.21677 0.00000 0.00000 0.00000 -0.21677 0.00000 0.00000 -0.21677 0.00000 0.00000 0.00000 0.43354 0.00000 0.00000 0.43354 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 Se VCOUL-ZERO = 0.13065E+00 :EFG002: EFG = -4.12571 *10**21 V / m**2 V20 TOT/SRF= -3.57297 0.01039 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 2.06286 0.00000 0.00000 2.06286 0.00000 0.00000 0.00000 2.06286 0.00000 0.00000 2.06286 0.00000 0.00000 0.00000 -4.12571 0.00000 0.00000 -4.12571 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 1788.774 0.000 0.000 1788.774 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.5510522E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.5510522E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4442036E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4442036E-03 :DEN : DENSITY INTEGRALS = -6223.965428 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.65958 0.65241 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.42730 -0.65958 -0.76772 v5,v5c,v5x 0.17316 0.65241 -0.47925 :VZERY:v0,v0c,v0x -0.69293 0.00000 -0.69293 v5,v5c,v5x -0.69293 0.00000 -0.69293 :VZERX:v0,v0c,v0x 0.07549 0.75340 -0.67791 v5,v5c,v5x 0.07549 0.75340 -0.67791 ------- FeSe.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5675 E(BOTTOM)= -3.605 E(TOP)= -3.530 LOCAL ORBITAL :E2_0001: E( 2)= 0.2350 E(BOTTOM)= -0.010 E(TOP)= 0.480 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Se :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= 0.3000 APW+lo :E2_0002: E( 2)= -3.1250 E(BOTTOM)= -3.160 E(TOP)= -3.090 LOCAL ORBITAL :E0_0002: E( 0)= -1.0100 E(BOTTOM)= -1.550 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 551LOs: 54 RKM= 7.99 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5712195 -3.5712195 -3.5627482 -3.5627482 -3.5591498 :EIG00006: -3.5572692 -3.1219595 -3.1218999 -3.1214465 -3.1214254 :EIG00011: -3.1210451 -3.1210451 -3.1209974 -3.1209974 -3.1203385 :EIG00016: -3.1202952 -0.6607269 -0.5693279 -0.0391948 0.0780982 :EIG00021: 0.0948291 0.0948291 0.1505592 0.1593109 0.1593109 :EIG00026: 0.2838494 0.2867159 0.3285960 0.3443799 0.3443799 :EIG00031: 0.3776789 0.4275572 0.5278201 0.5278201 0.5881454 :EIG00036: 0.7359074 0.7980254 0.8920778 0.8920778 0.9149980 :EIG00041: 1.2867383 1.3448803 1.3577615 1.3700076 1.3754945 :EIG00046: 1.3789763 1.3789763 1.4300457 1.4677878 1.4677878 :EIG00051: 1.5870957 1.5870957 1.6773954 1.7094318 1.8902213 :EIG00056: 1.9661778 ******************************************************** :KPT : NUMBER OF K-POINTS: 819 ------- FeSe.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00022: 22 0.082123 0.146861 2.00000000 :BAN00023: 23 0.100462 0.157874 2.00000000 :BAN00024: 24 0.121258 0.179306 2.00000000 :BAN00025: 25 0.156553 0.240065 2.00000000 :BAN00026: 26 0.201434 0.287646 2.00000000 :BAN00027: 27 0.222431 0.300112 2.00000000 :BAN00028: 28 0.224633 0.328596 2.00000000 :BAN00029: 29 0.268297 0.358312 1.92530265 :BAN00030: 30 0.268297 0.358312 1.86084221 :BAN00031: 31 0.305790 0.453915 0.11786871 :BAN00032: 32 0.306055 0.455148 0.09598643 :BAN00033: 33 0.392418 0.527820 0.00000000 :BAN00034: 34 0.392418 0.527820 0.00000000 :BAN00035: 35 0.588145 0.851667 0.00000000 :BAN00036: 36 0.695058 0.862298 0.00000000 :BAN00037: 37 0.771329 0.970656 0.00000000 Energy to separate low and high energystates: -0.08919 :NLDA : NUMBER OF ELECTRONS = 60.000 :FLDA : F E R M I - ENERGY = 0.82896 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 60.000 :FER : F E R M I - ENERGY = 0.42205 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.045968 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3851 6.4396 6.1770 0.0345 2.1286 4.3111 0.0000 1.3618 1.2261 1.2399 2.3492 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0624 -0.6213 6.0476 -3.5343 0.0564 -0.6158 0.0065 -0.7519 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3226 0.0523 0.3920 0.1028 6.1206 0.2525 0.0281 0.1455 :VZZ001: EFG INSIDE SPHERE 1 = 0.553627 UP TO R = 2.38000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.646665 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.4031 2.187110.0433 0.0107 0.7444 1.4427 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: 1.2991 -0.5905 0.0147 -0.6850 9.9819 -3.1211 0.0002 -2.7269 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.1040 0.0793 2.1724 0.0999 0.0615 0.2124 0.0105 0.2512 :VZZ002: EFG INSIDE SPHERE 2 = -4.180040 UP TO R = 2.11000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 60.000000 :SUM : SUM OF EIGENVALUES = -103.136733719 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 76.9679628214 = 26.1506466816 sum_i Sigma_oo(i)*n(i)/2= 81.7703405082 *n/2= 81.8020720935 :EORB -0.710601018596 ------- FeSe.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.460529200 Ry :2S 001: 2S -59.385504496 Ry :2PP001: 2P* -51.087578119 Ry :2P 001: 2P -50.170168105 Ry :3S 001: 3S -6.057410256 Ry 2.ATOM Se 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 1418.409 0.000 0.000 -1418.409 :1S 002: 1S -918.025170140 Ry :2S 002: 2S -117.290966850 Ry :2PP002: 2P* -105.138529653 Ry :2P 002: 2P -102.069152623 Ry :3S 002: 3S -14.904416590 Ry :3PP002: 3P* -10.749120913 Ry :3P 002: 3P -10.317574773 Ry ------- FeSe.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.823057 0.000000 14883.057313 14888.880370 :RTO002: 2 54.271901 0.000000 39112.287521 39166.559422 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 6.6146917 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0450352 :NTO002: TOTAL CHARGE IN SPHERE 2 = 31.6462673 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 120.00000 119.99730 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 6.6176280 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0451599 :OTO002: TOTAL CHARGE IN SPHERE 2 = 31.6460261 :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 = 0.0002210 :DIS : CHARGE DISTANCE ( 0.0004645 for atom 1 spin 1) 0.0003427 :BIG check (qbig,qrms,qtot) 0.155D-03 0.257D-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 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 8.77585 DISTAN 0.0000692 :CHARG: CLM CHARGE TOTAL 3.20592 DISTAN 0.0001610 :REDuction and DMIX in Broyd: 1.0993 0.2000 :INFO : Dynamic rescale 0.477D+01 :INFO : Number of Memory Steps 8 Skipping 440 :INFO : Reduction 0.8359 Expected 0.1025 Next 0.1070 All 0.8111 :INFO : Bounds 0.123D+00 0.200D+00 0.935D+00 0.123D+00 :DIRM : MEMORY 8/8 RESCALE 4.769 RED 0.836 PRED 0.102 NEXT 0.107 :INFO : DMIXM and Projections 0.123D+00 0.107D+00 :DIRP : |BROYD|= 0.243D-03 |PRATT|= 0.234D-03 ANGLE= 130.0 DEGREES :DIRB : |BROYD|= 0.130D-02 |PRATT|= 0.120D-02 ANGLE= 158.8 DEGREES MSEC1 MIXING SCHEME WITH 0.123 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 6.6176101 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0451721 :CTO002: TOTAL CHARGE IN SPHERE 2 = 31.6460228 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 120.00000 120.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14812.664832 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 370.365 0.000 0.000 370.365 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 370.365 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 370.365000000 partial forces ------- FeSe.scf0 -------- --------- :ITE965:965. ITERATION --------- :NATO : 2 INDEPENDEND AND 4 TOTAL ATOMS IN UNITCELL SUBSTANCE: FeSe LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.12881 7.12881 10.43450 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 530.28024 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 80 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.31322E+00 :EFG001: EFG = 0.43016 *10**21 V / m**2 V20 TOT/SRF= 0.37253 -0.05163 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.21508 0.00000 0.00000 -0.21508 0.00000 0.00000 0.00000 -0.21508 0.00000 0.00000 -0.21508 0.00000 0.00000 0.00000 0.43016 0.00000 0.00000 0.43016 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 Se VCOUL-ZERO = 0.13065E+00 :EFG002: EFG = -4.12222 *10**21 V / m**2 V20 TOT/SRF= -3.56995 0.01040 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 2.06111 0.00000 0.00000 2.06111 0.00000 0.00000 0.00000 2.06111 0.00000 0.00000 2.06111 0.00000 0.00000 0.00000 -4.12222 0.00000 0.00000 -4.12222 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 1788.506 0.000 0.000 1788.506 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.5510436E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.5510436E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4441719E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4441719E-03 :DEN : DENSITY INTEGRALS = -6223.964809 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.65958 0.65240 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.42729 -0.65958 -0.76772 v5,v5c,v5x 0.17315 0.65240 -0.47925 :VZERY:v0,v0c,v0x -0.69293 0.00000 -0.69293 v5,v5c,v5x -0.69293 0.00000 -0.69293 :VZERX:v0,v0c,v0x 0.07549 0.75340 -0.67791 v5,v5c,v5x 0.07549 0.75340 -0.67791 ------- FeSe.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5675 E(BOTTOM)= -3.605 E(TOP)= -3.530 LOCAL ORBITAL :E2_0001: E( 2)= 0.2350 E(BOTTOM)= -0.010 E(TOP)= 0.480 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Se :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= 0.3000 APW+lo :E2_0002: E( 2)= -3.1250 E(BOTTOM)= -3.160 E(TOP)= -3.090 LOCAL ORBITAL :E0_0002: E( 0)= -1.0100 E(BOTTOM)= -1.550 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 551LOs: 54 RKM= 7.99 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5712281 -3.5712281 -3.5627569 -3.5627569 -3.5591484 :EIG00006: -3.5572678 -3.1219621 -3.1219025 -3.1214490 -3.1214279 :EIG00011: -3.1210485 -3.1210485 -3.1210007 -3.1210007 -3.1203421 :EIG00016: -3.1202988 -0.6607280 -0.5693291 -0.0391971 0.0780933 :EIG00021: 0.0948288 0.0948288 0.1505539 0.1593101 0.1593101 :EIG00026: 0.2838477 0.2867136 0.3285867 0.3443787 0.3443787 :EIG00031: 0.3776708 0.4275529 0.5278181 0.5278181 0.5881445 :EIG00036: 0.7359033 0.7980234 0.8920757 0.8920757 0.9149968 :EIG00041: 1.2867332 1.3448761 1.3577588 1.3700050 1.3754911 :EIG00046: 1.3789759 1.3789759 1.4300460 1.4677849 1.4677849 :EIG00051: 1.5870926 1.5870926 1.6773944 1.7094301 1.8902198 :EIG00056: 1.9661742 ******************************************************** :KPT : NUMBER OF K-POINTS: 819 ------- FeSe.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00022: 22 0.082123 0.146858 2.00000000 :BAN00023: 23 0.100457 0.157869 2.00000000 :BAN00024: 24 0.121257 0.179306 2.00000000 :BAN00025: 25 0.156548 0.240061 2.00000000 :BAN00026: 26 0.201431 0.287644 2.00000000 :BAN00027: 27 0.222428 0.300109 2.00000000 :BAN00028: 28 0.224633 0.328587 2.00000000 :BAN00029: 29 0.268295 0.358311 1.92529574 :BAN00030: 30 0.268295 0.358311 1.86083832 :BAN00031: 31 0.305789 0.453910 0.11787313 :BAN00032: 32 0.306054 0.455144 0.09599281 :BAN00033: 33 0.392413 0.527818 0.00000000 :BAN00034: 34 0.392413 0.527818 0.00000000 :BAN00035: 35 0.588144 0.851666 0.00000000 :BAN00036: 36 0.695056 0.862294 0.00000000 :BAN00037: 37 0.771325 0.970653 0.00000000 Energy to separate low and high energystates: -0.08920 :NLDA : NUMBER OF ELECTRONS = 60.000 :FLDA : F E R M I - ENERGY = 0.82895 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 60.000 :FER : F E R M I - ENERGY = 0.42205 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.045973 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3851 6.4396 6.1770 0.0345 2.1286 4.3111 0.0000 1.3618 1.2262 1.2399 2.3491 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0624 -0.6213 6.0476 -3.5343 0.0564 -0.6158 0.0065 -0.7519 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3226 0.0523 0.3920 0.1028 6.1206 0.2525 0.0281 0.1455 :VZZ001: EFG INSIDE SPHERE 1 = 0.556804 UP TO R = 2.38000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.646665 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.4031 2.187110.0433 0.0107 0.7444 1.4427 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: 1.2991 -0.5905 0.0147 -0.6850 9.9819 -3.1211 0.0002 -2.7270 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.1040 0.0793 2.1724 0.0999 0.0615 0.2124 0.0105 0.2512 :VZZ002: EFG INSIDE SPHERE 2 = -4.180390 UP TO R = 2.11000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 60.000000 :SUM : SUM OF EIGENVALUES = -103.136926088 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 76.9679628214 = 26.1506466816 sum_i Sigma_oo(i)*n(i)/2= 81.7703405082 *n/2= 81.8020720935 :EORB -0.710601018596 ------- FeSe.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.460543470 Ry :2S 001: 2S -59.385518257 Ry :2PP001: 2P* -51.087592071 Ry :2P 001: 2P -50.170182037 Ry :3S 001: 3S -6.057416116 Ry 2.ATOM Se 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 1418.252 0.000 0.000 -1418.252 :1S 002: 1S -918.025173999 Ry :2S 002: 2S -117.290970597 Ry :2PP002: 2P* -105.138533432 Ry :2P 002: 2P -102.069156398 Ry :3S 002: 3S -14.904419680 Ry :3PP002: 3P* -10.749124000 Ry :3P 002: 3P -10.317577846 Ry ------- FeSe.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.823026 0.000000 14883.057554 14888.880579 :RTO002: 2 54.271874 0.000000 39112.287541 39166.559415 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 6.6146836 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0450394 :NTO002: TOTAL CHARGE IN SPHERE 2 = 31.6462671 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 120.00000 119.99730 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 6.6176101 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0451721 :OTO002: TOTAL CHARGE IN SPHERE 2 = 31.6460228 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 120.00000 120.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0005090 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0002231 :DIS : CHARGE DISTANCE ( 0.0005090 for atom 1 spin 1) 0.0003661 :BIG check (qbig,qrms,qtot) 0.170D-03 0.278D-03 0.366D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 8.77582 DISTAN 0.0000755 :CHARG: CLM CHARGE TOTAL 3.20592 DISTAN 0.0001841 :REDuction and DMIX in Broyd: 1.0993 0.2000 :INFO : Dynamic rescale 0.479D+01 :INFO : Number of Memory Steps 8 Skipping 441 :INFO : Reduction 1.1172 Expected 0.1070 Next 0.1110 All 1.1414 :INFO : Bounds 0.108D+00 0.200D+00 0.901D+00 0.108D+00 :DIRM : MEMORY 8/8 RESCALE 4.787 RED 1.117 PRED 0.107 NEXT 0.111 :INFO : DMIXM and Projections 0.108D+00 0.111D+00 :DIRP : |BROYD|= 0.220D-03 |PRATT|= 0.225D-03 ANGLE= 38.4 DEGREES :DIRB : |BROYD|= 0.131D-02 |PRATT|= 0.120D-02 ANGLE= 13.5 DEGREES MSEC1 MIXING SCHEME WITH 0.108 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 6.6176201 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0451524 :CTO002: TOTAL CHARGE IN SPHERE 2 = 31.6460376 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 120.00000 120.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14812.664833 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 370.254 0.000 0.000 370.254 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 370.254 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 370.254000000 partial forces ------- FeSe.scf0 -------- --------- :ITE966:966. ITERATION --------- :NATO : 2 INDEPENDEND AND 4 TOTAL ATOMS IN UNITCELL SUBSTANCE: FeSe LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.12881 7.12881 10.43450 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 530.28024 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 80 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.31321E+00 :EFG001: EFG = 0.43397 *10**21 V / m**2 V20 TOT/SRF= 0.37583 -0.05164 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.21698 0.00000 0.00000 -0.21698 0.00000 0.00000 0.00000 -0.21698 0.00000 0.00000 -0.21698 0.00000 0.00000 0.00000 0.43397 0.00000 0.00000 0.43397 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 Se VCOUL-ZERO = 0.13065E+00 :EFG002: EFG = -4.12969 *10**21 V / m**2 V20 TOT/SRF= -3.57642 0.01039 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 2.06485 0.00000 0.00000 2.06485 0.00000 0.00000 0.00000 2.06485 0.00000 0.00000 2.06485 0.00000 0.00000 0.00000 -4.12969 0.00000 0.00000 -4.12969 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 1788.940 0.000 0.000 1788.940 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.5511551E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.5511551E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4441766E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4441766E-03 :DEN : DENSITY INTEGRALS = -6223.966024 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.65959 0.65242 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.42731 -0.65959 -0.76772 v5,v5c,v5x 0.17316 0.65242 -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 0.07548 0.75340 -0.67791 v5,v5c,v5x 0.07548 0.75340 -0.67791 ------- FeSe.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5675 E(BOTTOM)= -3.605 E(TOP)= -3.530 LOCAL ORBITAL :E2_0001: E( 2)= 0.2400 E(BOTTOM)= -0.010 E(TOP)= 0.490 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Se :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= 0.3000 APW+lo :E2_0002: E( 2)= -3.1250 E(BOTTOM)= -3.160 E(TOP)= -3.090 LOCAL ORBITAL :E0_0002: E( 0)= -1.0100 E(BOTTOM)= -1.550 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 551LOs: 54 RKM= 7.99 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5712159 -3.5712159 -3.5627446 -3.5627446 -3.5591491 :EIG00006: -3.5572685 -3.1219549 -3.1218952 -3.1214416 -3.1214207 :EIG00011: -3.1210392 -3.1210392 -3.1209911 -3.1209911 -3.1203326 :EIG00016: -3.1202892 -0.6607259 -0.5693115 -0.0391889 0.0781024 :EIG00021: 0.0948301 0.0948301 0.1505611 0.1593105 0.1593105 :EIG00026: 0.2838487 0.2867164 0.3285974 0.3443782 0.3443782 :EIG00031: 0.3776766 0.4275575 0.5278033 0.5278033 0.5881448 :EIG00036: 0.7358470 0.7979870 0.8920783 0.8920783 0.9149953 :EIG00041: 1.2865929 1.3448797 1.3576951 1.3698347 1.3754325 :EIG00046: 1.3789574 1.3789574 1.4300450 1.4676937 1.4676937 :EIG00051: 1.5869164 1.5869164 1.6773939 1.7093200 1.8901636 :EIG00056: 1.9654782 ******************************************************** :KPT : NUMBER OF K-POINTS: 819 ------- FeSe.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00022: 22 0.082125 0.146861 2.00000000 :BAN00023: 23 0.100464 0.157876 2.00000000 :BAN00024: 24 0.121258 0.179305 2.00000000 :BAN00025: 25 0.156555 0.240066 2.00000000 :BAN00026: 26 0.201434 0.287645 2.00000000 :BAN00027: 27 0.222432 0.300112 2.00000000 :BAN00028: 28 0.224633 0.328597 2.00000000 :BAN00029: 29 0.268298 0.358309 1.92530503 :BAN00030: 30 0.268298 0.358309 1.86084560 :BAN00031: 31 0.305790 0.453907 0.11786519 :BAN00032: 32 0.306055 0.455140 0.09598418 :BAN00033: 33 0.392414 0.527803 0.00000000 :BAN00034: 34 0.392414 0.527803 0.00000000 :BAN00035: 35 0.588145 0.851655 0.00000000 :BAN00036: 36 0.695022 0.862271 0.00000000 :BAN00037: 37 0.771300 0.970604 0.00000000 Energy to separate low and high energystates: -0.08919 :NLDA : NUMBER OF ELECTRONS = 60.000 :FLDA : F E R M I - ENERGY = 0.82896 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 60.000 :FER : F E R M I - ENERGY = 0.42204 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.046069 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3851 6.4396 6.1771 0.0345 2.1286 4.3111 0.0000 1.3619 1.2261 1.2399 2.3492 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0624 -0.6213 6.0476 -3.5343 0.0564 -0.6158 0.0065 -0.7519 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3226 0.0523 0.3920 0.1028 6.1207 0.2525 0.0281 0.1455 :VZZ001: EFG INSIDE SPHERE 1 = 0.552627 UP TO R = 2.38000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.646602 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.4031 2.187110.0433 0.0107 0.7444 1.4427 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: 1.2991 -0.5905 0.0147 -0.6850 9.9819 -3.1211 0.0002 -2.7271 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.1040 0.0793 2.1724 0.0999 0.0615 0.2124 0.0105 0.2512 :VZZ002: EFG INSIDE SPHERE 2 = -4.179586 UP TO R = 2.11000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 60.000000 :SUM : SUM OF EIGENVALUES = -103.136500381 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 76.9679628214 = 26.1506466816 sum_i Sigma_oo(i)*n(i)/2= 81.7703405082 *n/2= 81.8020720935 :EORB -0.710601018596 ------- FeSe.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.460517445 Ry :2S 001: 2S -59.385493741 Ry :2PP001: 2P* -51.087567111 Ry :2P 001: 2P -50.170157121 Ry :3S 001: 3S -6.057407067 Ry 2.ATOM Se 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 1418.503 0.000 0.000 -1418.503 :1S 002: 1S -918.025163498 Ry :2S 002: 2S -117.290961338 Ry :2PP002: 2P* -105.138523997 Ry :2P 002: 2P -102.069146987 Ry :3S 002: 3S -14.904411317 Ry :3PP002: 3P* -10.749115637 Ry :3P 002: 3P -10.317569497 Ry ------- FeSe.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.823062 0.000000 14883.057298 14888.880360 :RTO002: 2 54.271433 0.000000 39112.287415 39166.558848 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 6.6146155 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0451356 :NTO002: TOTAL CHARGE IN SPHERE 2 = 31.6462049 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 120.00000 119.99730 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 6.6176201 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0451524 :OTO002: TOTAL CHARGE IN SPHERE 2 = 31.6460376 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 120.00000 120.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0002513 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0001543 :DIS : CHARGE DISTANCE ( 0.0002513 for atom 1 spin 1) 0.0002028 :BIG check (qbig,qrms,qtot) 0.838D-04 0.147D-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 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 8.77587 DISTAN 0.0000661 :CHARG: CLM CHARGE TOTAL 3.20592 DISTAN 0.0001530 :REDuction and DMIX in Broyd: 1.0996 0.2000 :INFO : Dynamic rescale 0.479D+01 :INFO : Number of Memory Steps 8 Skipping 442 :INFO : Reduction 0.8537 Expected 0.1110 Next 0.1208 All 0.8328 :INFO : Bounds 0.130D+00 0.200D+00 0.828D+00 0.130D+00 :DIRM : MEMORY 8/8 RESCALE 4.793 RED 0.854 PRED 0.111 NEXT 0.121 :INFO : DMIXM and Projections 0.130D+00 0.121D+00 :DIRP : |BROYD|= 0.180D-03 |PRATT|= 0.237D-03 ANGLE= 91.1 DEGREES :DIRB : |BROYD|= 0.586D-03 |PRATT|= 0.120D-02 ANGLE= 125.2 DEGREES MSEC1 MIXING SCHEME WITH 0.130 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 6.6175778 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0451818 :CTO002: TOTAL CHARGE IN SPHERE 2 = 31.6460294 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 120.00000 120.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14812.664759 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 370.437 0.000 0.000 370.437 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 370.437 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 370.437000000 partial forces ------- FeSe.scf0 -------- --------- :ITE967:967. ITERATION --------- :NATO : 2 INDEPENDEND AND 4 TOTAL ATOMS IN UNITCELL SUBSTANCE: FeSe LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.12881 7.12881 10.43450 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 530.28024 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 80 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.31322E+00 :EFG001: EFG = 0.43162 *10**21 V / m**2 V20 TOT/SRF= 0.37379 -0.05160 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.21581 0.00000 0.00000 -0.21581 0.00000 0.00000 0.00000 -0.21581 0.00000 0.00000 -0.21581 0.00000 0.00000 0.00000 0.43162 0.00000 0.00000 0.43162 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 Se VCOUL-ZERO = 0.13065E+00 :EFG002: EFG = -4.13218 *10**21 V / m**2 V20 TOT/SRF= -3.57857 0.01036 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 2.06609 0.00000 0.00000 2.06609 0.00000 0.00000 0.00000 2.06609 0.00000 0.00000 2.06609 0.00000 0.00000 0.00000 -4.13218 0.00000 0.00000 -4.13218 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 1788.304 0.000 0.000 1788.304 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.5511316E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.5511316E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4441227E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4441227E-03 :DEN : DENSITY INTEGRALS = -6223.964570 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.65956 0.65240 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.42727 -0.65956 -0.76772 v5,v5c,v5x 0.17315 0.65240 -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 0.07548 0.75340 -0.67792 v5,v5c,v5x 0.07548 0.75340 -0.67792 ------- FeSe.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5675 E(BOTTOM)= -3.605 E(TOP)= -3.530 LOCAL ORBITAL :E2_0001: E( 2)= 0.2350 E(BOTTOM)= -0.010 E(TOP)= 0.480 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Se :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= 0.3000 APW+lo :E2_0002: E( 2)= -3.1250 E(BOTTOM)= -3.160 E(TOP)= -3.090 LOCAL ORBITAL :E0_0002: E( 0)= -1.0100 E(BOTTOM)= -1.550 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 551LOs: 54 RKM= 7.99 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5712244 -3.5712244 -3.5627533 -3.5627533 -3.5591555 :EIG00006: -3.5572749 -3.1219661 -3.1219065 -3.1214528 -3.1214318 :EIG00011: -3.1210493 -3.1210493 -3.1210016 -3.1210016 -3.1203420 :EIG00016: -3.1202987 -0.6607283 -0.5693298 -0.0391947 0.0780989 :EIG00021: 0.0948267 0.0948267 0.1505595 0.1593083 0.1593083 :EIG00026: 0.2838441 0.2867105 0.3285931 0.3443763 0.3443763 :EIG00031: 0.3776758 0.4275533 0.5278143 0.5278143 0.5881442 :EIG00036: 0.7359051 0.7980210 0.8920774 0.8920774 0.9149926 :EIG00041: 1.2867337 1.3448740 1.3577582 1.3700013 1.3754909 :EIG00046: 1.3789773 1.3789773 1.4300424 1.4677816 1.4677816 :EIG00051: 1.5870905 1.5870905 1.6773922 1.7094300 1.8902199 :EIG00056: 1.9661738 ******************************************************** :KPT : NUMBER OF K-POINTS: 819 ------- FeSe.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00022: 22 0.082120 0.146858 2.00000000 :BAN00023: 23 0.100461 0.157874 2.00000000 :BAN00024: 24 0.121256 0.179304 2.00000000 :BAN00025: 25 0.156553 0.240064 2.00000000 :BAN00026: 26 0.201431 0.287641 2.00000000 :BAN00027: 27 0.222431 0.300106 2.00000000 :BAN00028: 28 0.224632 0.328593 2.00000000 :BAN00029: 29 0.268295 0.358309 1.92530251 :BAN00030: 30 0.268295 0.358309 1.86083752 :BAN00031: 31 0.305786 0.453910 0.11787259 :BAN00032: 32 0.306051 0.455144 0.09598739 :BAN00033: 33 0.392414 0.527814 0.00000000 :BAN00034: 34 0.392414 0.527814 0.00000000 :BAN00035: 35 0.588144 0.851666 0.00000000 :BAN00036: 36 0.695053 0.862293 0.00000000 :BAN00037: 37 0.771324 0.970653 0.00000000 Energy to separate low and high energystates: -0.08919 :NLDA : NUMBER OF ELECTRONS = 60.000 :FLDA : F E R M I - ENERGY = 0.82895 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 60.000 :FER : F E R M I - ENERGY = 0.42205 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.045962 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3851 6.4396 6.1770 0.0345 2.1286 4.3110 0.0000 1.3619 1.2261 1.2399 2.3492 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0624 -0.6213 6.0476 -3.5343 0.0564 -0.6158 0.0065 -0.7519 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3226 0.0523 0.3920 0.1028 6.1206 0.2525 0.0281 0.1455 :VZZ001: EFG INSIDE SPHERE 1 = 0.553643 UP TO R = 2.38000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.646671 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.4031 2.187110.0433 0.0107 0.7444 1.4427 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: 1.2991 -0.5905 0.0147 -0.6850 9.9819 -3.1211 0.0002 -2.7270 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.1040 0.0793 2.1724 0.0999 0.0615 0.2124 0.0105 0.2512 :VZZ002: EFG INSIDE SPHERE 2 = -4.179500 UP TO R = 2.11000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 60.000000 :SUM : SUM OF EIGENVALUES = -103.136957543 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 76.9679628214 = 26.1506466816 sum_i Sigma_oo(i)*n(i)/2= 81.7703405082 *n/2= 81.8020720935 :EORB -0.710601018596 ------- FeSe.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.460549015 Ry :2S 001: 2S -59.385525086 Ry :2PP001: 2P* -51.087598866 Ry :2P 001: 2P -50.170188833 Ry :3S 001: 3S -6.057416401 Ry 2.ATOM Se 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 1418.135 0.000 0.000 -1418.135 :1S 002: 1S -918.025174881 Ry :2S 002: 2S -117.290973239 Ry :2PP002: 2P* -105.138535867 Ry :2P 002: 2P -102.069158862 Ry :3S 002: 3S -14.904421597 Ry :3PP002: 3P* -10.749125888 Ry :3P 002: 3P -10.317579699 Ry ------- FeSe.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.822988 0.000000 14883.057930 14888.880918 :RTO002: 2 54.271831 0.000000 39112.287450 39166.559281 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 6.6146919 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0450290 :NTO002: TOTAL CHARGE IN SPHERE 2 = 31.6462734 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 120.00000 119.99730 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 6.6175778 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0451818 :OTO002: TOTAL CHARGE IN SPHERE 2 = 31.6460294 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 120.00000 120.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0005346 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0002208 :DIS : CHARGE DISTANCE ( 0.0005346 for atom 1 spin 1) 0.0003777 :BIG check (qbig,qrms,qtot) 0.178D-03 0.289D-03 0.378D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 8.77583 DISTAN 0.0000692 :CHARG: CLM CHARGE TOTAL 3.20592 DISTAN 0.0001692 :REDuction and DMIX in Broyd: 1.0992 0.2000 :INFO : Dynamic rescale 0.481D+01 :INFO : Number of Memory Steps 8 Skipping 443 :INFO : Reduction 1.0768 Expected 0.1208 Next 0.0453 All 1.1032 :INFO : Bounds 0.118D+00 0.200D+00 0.221D+01 0.118D+00 :DIRM : MEMORY 8/8 RESCALE 4.809 RED 1.077 PRED 0.121 NEXT 0.045 :INFO : DMIXM and Projections 0.118D+00 0.453D-01 :DIRP : |BROYD|= 0.193D-02 |PRATT|= 0.225D-03 ANGLE= 143.9 DEGREES :DIRB : |BROYD|= 0.108D-01 |PRATT|= 0.120D-02 ANGLE= 154.8 DEGREES MSEC1 MIXING SCHEME WITH 0.118 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 6.6176891 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0452075 :CTO002: TOTAL CHARGE IN SPHERE 2 = 31.6459479 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 120.00000 120.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14812.664831 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 370.169 0.000 0.000 370.169 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 370.169 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 370.169000000 partial forces ------- FeSe.scf0 -------- --------- :ITE968:968. ITERATION --------- :NATO : 2 INDEPENDEND AND 4 TOTAL ATOMS IN UNITCELL SUBSTANCE: FeSe LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.12881 7.12881 10.43450 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 530.28024 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 80 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.31322E+00 :EFG001: EFG = 0.40864 *10**21 V / m**2 V20 TOT/SRF= 0.35389 -0.05171 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.20432 0.00000 0.00000 -0.20432 0.00000 0.00000 0.00000 -0.20432 0.00000 0.00000 -0.20432 0.00000 0.00000 0.00000 0.40864 0.00000 0.00000 0.40864 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 Se VCOUL-ZERO = 0.13064E+00 :EFG002: EFG = -4.07266 *10**21 V / m**2 V20 TOT/SRF= -3.52703 0.01057 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 2.03633 0.00000 0.00000 2.03633 0.00000 0.00000 0.00000 2.03633 0.00000 0.00000 2.03633 0.00000 0.00000 0.00000 -4.07266 0.00000 0.00000 -4.07266 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 1787.919 0.000 0.000 1787.919 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.5506256E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.5506256E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4442187E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4442187E-03 :DEN : DENSITY INTEGRALS = -6223.960514 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.65965 0.65237 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.42734 -0.65965 -0.76769 v5,v5c,v5x 0.17313 0.65237 -0.47924 :VZERY:v0,v0c,v0x -0.69293 0.00000 -0.69293 v5,v5c,v5x -0.69293 0.00000 -0.69293 :VZERX:v0,v0c,v0x 0.07550 0.75339 -0.67789 v5,v5c,v5x 0.07550 0.75339 -0.67789 ------- FeSe.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5675 E(BOTTOM)= -3.605 E(TOP)= -3.530 LOCAL ORBITAL :E2_0001: E( 2)= 0.2350 E(BOTTOM)= -0.010 E(TOP)= 0.480 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Se :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= 0.3000 APW+lo :E2_0002: E( 2)= -3.1250 E(BOTTOM)= -3.160 E(TOP)= -3.090 LOCAL ORBITAL :E0_0002: E( 0)= -1.0100 E(BOTTOM)= -1.550 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 551LOs: 54 RKM= 7.99 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5712975 -3.5712975 -3.5628267 -3.5628267 -3.5591285 :EIG00006: -3.5572479 -3.1219831 -3.1219235 -3.1214708 -3.1214498 :EIG00011: -3.1210844 -3.1210844 -3.1210367 -3.1210367 -3.1203826 :EIG00016: -3.1203394 -0.6607417 -0.5693435 -0.0392238 0.0780398 :EIG00021: 0.0948263 0.0948263 0.1504967 0.1593051 0.1593051 :EIG00026: 0.2838444 0.2867046 0.3285062 0.3443723 0.3443723 :EIG00031: 0.3776002 0.4275226 0.5278107 0.5278107 0.5881360 :EIG00036: 0.7358687 0.7980181 0.8920540 0.8920540 0.9150038 :EIG00041: 1.2866999 1.3448620 1.3577417 1.3700008 1.3754730 :EIG00046: 1.3789663 1.3789663 1.4300566 1.4677777 1.4677777 :EIG00051: 1.5870782 1.5870782 1.6773944 1.7094175 1.8902062 :EIG00056: 1.9661516 ******************************************************** :KPT : NUMBER OF K-POINTS: 819 ------- FeSe.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00022: 22 0.082120 0.146840 2.00000000 :BAN00023: 23 0.100411 0.157814 2.00000000 :BAN00024: 24 0.121243 0.179301 2.00000000 :BAN00025: 25 0.156493 0.240020 2.00000000 :BAN00026: 26 0.201406 0.287641 2.00000000 :BAN00027: 27 0.222390 0.300097 2.00000000 :BAN00028: 28 0.224626 0.328506 2.00000000 :BAN00029: 29 0.268264 0.358304 1.92523018 :BAN00030: 30 0.268270 0.358304 1.86082034 :BAN00031: 31 0.305782 0.453882 0.11789088 :BAN00032: 32 0.306047 0.455116 0.09603920 :BAN00033: 33 0.392377 0.527811 0.00000000 :BAN00034: 34 0.392377 0.527811 0.00000000 :BAN00035: 35 0.588136 0.851658 0.00000000 :BAN00036: 36 0.695050 0.862278 0.00000000 :BAN00037: 37 0.771302 0.970632 0.00000000 Energy to separate low and high energystates: -0.08922 :NLDA : NUMBER OF ELECTRONS = 60.000 :FLDA : F E R M I - ENERGY = 0.82893 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 60.000 :FER : F E R M I - ENERGY = 0.42201 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.046049 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3851 6.4396 6.1771 0.0345 2.1286 4.3110 0.0000 1.3617 1.2265 1.2400 2.3488 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0624 -0.6213 6.0476 -3.5343 0.0564 -0.6158 0.0065 -0.7519 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3226 0.0522 0.3920 0.1028 6.1207 0.2525 0.0281 0.1455 :VZZ001: EFG INSIDE SPHERE 1 = 0.583996 UP TO R = 2.38000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.646656 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.4031 2.187110.0433 0.0107 0.7444 1.4427 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: 1.2991 -0.5905 0.0147 -0.6850 9.9819 -3.1212 0.0002 -2.7271 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.1040 0.0793 2.1724 0.0998 0.0615 0.2124 0.0105 0.2512 :VZZ002: EFG INSIDE SPHERE 2 = -4.185212 UP TO R = 2.11000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 60.000000 :SUM : SUM OF EIGENVALUES = -103.138628546 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 76.9679628214 = 26.1506466816 sum_i Sigma_oo(i)*n(i)/2= 81.7703405082 *n/2= 81.8020720935 :EORB -0.710601018596 ------- FeSe.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.460606085 Ry :2S 001: 2S -59.385582456 Ry :2PP001: 2P* -51.087656450 Ry :2P 001: 2P -50.170246392 Ry :3S 001: 3S -6.057458176 Ry 2.ATOM Se 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 1417.862 0.000 0.000 -1417.862 :1S 002: 1S -918.025211515 Ry :2S 002: 2S -117.291001463 Ry :2PP002: 2P* -105.138565071 Ry :2P 002: 2P -102.069187929 Ry :3S 002: 3S -14.904451455 Ry :3PP002: 3P* -10.749155773 Ry :3P 002: 3P -10.317609658 Ry ------- FeSe.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.822944 0.000000 14883.057871 14888.880815 :RTO002: 2 54.272255 0.000000 39112.287826 39166.560081 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 6.6145478 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0451162 :NTO002: TOTAL CHARGE IN SPHERE 2 = 31.6462583 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 120.00000 119.99730 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 6.6176891 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0452075 :OTO002: TOTAL CHARGE IN SPHERE 2 = 31.6459479 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 120.00000 120.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0007069 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0002830 :DIS : CHARGE DISTANCE ( 0.0007069 for atom 1 spin 1) 0.0004950 :BIG check (qbig,qrms,qtot) 0.236D-03 0.381D-03 0.495D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 8.77553 DISTAN 0.0001392 :CHARG: CLM CHARGE TOTAL 3.20590 DISTAN 0.0003586 :REDuction and DMIX in Broyd: 1.0990 0.2000 :INFO : Dynamic rescale 0.484D+01 :INFO : Number of Memory Steps 8 Skipping 444 :INFO : Reduction 2.0658 Expected 0.0453 Next 0.0546 All 2.1159 :INFO : Bounds 0.588D-01 0.200D+00 0.183D+01 0.588D-01 :DIRM : MEMORY 8/8 RESCALE 4.838 RED 2.066 PRED 0.045 NEXT 0.055 :INFO : DMIXM and Projections 0.588D-01 0.546D-01 :DIRP : |BROYD|= 0.175D-02 |PRATT|= 0.228D-03 ANGLE= 20.9 DEGREES :DIRB : |BROYD|= 0.989D-02 |PRATT|= 0.127D-02 ANGLE= 14.1 DEGREES MSEC1 MIXING SCHEME WITH 0.059 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 6.6176483 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0451642 :CTO002: TOTAL CHARGE IN SPHERE 2 = 31.6460117 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 120.00000 120.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14812.664849 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 370.057 0.000 0.000 370.057 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 0.000 370.057 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 370.057000000 partial forces ------- FeSe.scf0 -------- --------- :ITE969:969. ITERATION --------- :NATO : 2 INDEPENDEND AND 4 TOTAL ATOMS IN UNITCELL SUBSTANCE: FeSe LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.12881 7.12881 10.43450 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 530.28024 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 80 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.31321E+00 :EFG001: EFG = 0.43114 *10**21 V / m**2 V20 TOT/SRF= 0.37338 -0.05166 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.21557 0.00000 0.00000 -0.21557 0.00000 0.00000 0.00000 -0.21557 0.00000 0.00000 -0.21557 0.00000 0.00000 0.00000 0.43114 0.00000 0.00000 0.43114 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 Se VCOUL-ZERO = 0.13065E+00 :EFG002: EFG = -4.12470 *10**21 V / m**2 V20 TOT/SRF= -3.57209 0.01041 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 2.06235 0.00000 0.00000 2.06235 0.00000 0.00000 0.00000 2.06235 0.00000 0.00000 2.06235 0.00000 0.00000 0.00000 -4.12470 0.00000 0.00000 -4.12470 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 1788.860 0.000 0.000 1788.860 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.5510669E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.5510669E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4441937E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4441937E-03 :DEN : DENSITY INTEGRALS = -6223.964467 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.65960 0.65242 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.42731 -0.65960 -0.76771 v5,v5c,v5x 0.17316 0.65242 -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 0.07549 0.75340 -0.67791 v5,v5c,v5x 0.07549 0.75340 -0.67791 ------- FeSe.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5675 E(BOTTOM)= -3.605 E(TOP)= -3.530 LOCAL ORBITAL :E2_0001: E( 2)= 0.2350 E(BOTTOM)= -0.010 E(TOP)= 0.480 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Se :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= 0.3000 APW+lo :E2_0002: E( 2)= -3.1250 E(BOTTOM)= -3.160 E(TOP)= -3.090 LOCAL ORBITAL :E0_0002: E( 0)= -1.0100 E(BOTTOM)= -1.550 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 551LOs: 54 RKM= 7.99 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5712312 -3.5712312 -3.5627600 -3.5627600 -3.5591528 :EIG00006: -3.5572723 -3.1219684 -3.1219088 -3.1214554 -3.1214343 :EIG00011: -3.1210547 -3.1210547 -3.1210070 -3.1210070 -3.1203483 :EIG00016: -3.1203050 -0.6607321 -0.5693335 -0.0392002 0.0780884 :EIG00021: 0.0948246 0.0948246 0.1505482 0.1593067 0.1593067 :EIG00026: 0.2838445 0.2867114 0.3285826 0.3443752 0.3443752 :EIG00031: 0.3776668 0.4275533 0.5278162 0.5278162 0.5881415 :EIG00036: 0.7358999 0.7980227 0.8920732 0.8920732 0.9149975 :EIG00041: 1.2867344 1.3448788 1.3577573 1.3700060 1.3754920 :EIG00046: 1.3789720 1.3789720 1.4300444 1.4677863 1.4677863 :EIG00051: 1.5870936 1.5870936 1.6773933 1.7094282 1.8902166 :EIG00056: 1.9661738 ******************************************************** :KPT : NUMBER OF K-POINTS: 819 ------- FeSe.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00022: 22 0.082119 0.146855 2.00000000 :BAN00023: 23 0.100453 0.157863 2.00000000 :BAN00024: 24 0.121252 0.179301 2.00000000 :BAN00025: 25 0.156542 0.240056 2.00000000 :BAN00026: 26 0.201427 0.287641 2.00000000 :BAN00027: 27 0.222423 0.300108 2.00000000 :BAN00028: 28 0.224628 0.328583 2.00000000 :BAN00029: 29 0.268290 0.358307 1.92529543 :BAN00030: 30 0.268290 0.358307 1.86084467 :BAN00031: 31 0.305784 0.453909 0.11786937 :BAN00032: 32 0.306049 0.455142 0.09599053 :BAN00033: 33 0.392410 0.527816 0.00000000 :BAN00034: 34 0.392410 0.527816 0.00000000 :BAN00035: 35 0.588142 0.851663 0.00000000 :BAN00036: 36 0.695055 0.862295 0.00000000 :BAN00037: 37 0.771326 0.970651 0.00000000 Energy to separate low and high energystates: -0.08920 :NLDA : NUMBER OF ELECTRONS = 60.000 :FLDA : F E R M I - ENERGY = 0.82895 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 60.000 :FER : F E R M I - ENERGY = 0.42204 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.045993 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3851 6.4396 6.1770 0.0345 2.1286 4.3111 0.0000 1.3618 1.2262 1.2399 2.3491 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0624 -0.6213 6.0476 -3.5343 0.0564 -0.6158 0.0065 -0.7519 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3226 0.0523 0.3920 0.1028 6.1206 0.2525 0.0281 0.1455 :VZZ001: EFG INSIDE SPHERE 1 = 0.556286 UP TO R = 2.38000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.646661 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.4031 2.187110.0433 0.0107 0.7444 1.4427 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: 1.2991 -0.5905 0.0147 -0.6850 9.9819 -3.1211 0.0002 -2.7270 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.1040 0.0793 2.1724 0.0999 0.0615 0.2124 0.0105 0.2512 :VZZ002: EFG INSIDE SPHERE 2 = -4.180257 UP TO R = 2.11000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 60.000000 :SUM : SUM OF EIGENVALUES = -103.137199597 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 76.9679628214 = 26.1506466816 sum_i Sigma_oo(i)*n(i)/2= 81.7703405082 *n/2= 81.8020720935 :EORB -0.710601018596 ------- FeSe.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.460532869 Ry :2S 001: 2S -59.385513139 Ry :2PP001: 2P* -51.087586171 Ry :2P 001: 2P -50.170176208 Ry :3S 001: 3S -6.057419325 Ry 2.ATOM Se 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 1418.430 0.000 0.000 -1418.430 :1S 002: 1S -918.025178022 Ry :2S 002: 2S -117.290975319 Ry :2PP002: 2P* -105.138537993 Ry :2P 002: 2P -102.069160980 Ry :3S 002: 3S -14.904426183 Ry :3PP002: 3P* -10.749130462 Ry :3P 002: 3P -10.317584319 Ry ------- FeSe.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.823064 0.000000 14883.057637 14888.880701 :RTO002: 2 54.272066 0.000000 39112.287380 39166.559447 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 6.6146508 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0450593 :NTO002: TOTAL CHARGE IN SPHERE 2 = 31.6462636 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 120.00000 119.99730 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 6.6176483 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0451642 :OTO002: TOTAL CHARGE IN SPHERE 2 = 31.6460117 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 120.00000 120.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0004863 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0002282 :DIS : CHARGE DISTANCE ( 0.0004863 for atom 1 spin 1) 0.0003573 :BIG check (qbig,qrms,qtot) 0.162D-03 0.269D-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 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 8.77578 DISTAN 0.0000772 :CHARG: CLM CHARGE TOTAL 3.20592 DISTAN 0.0001818 :REDuction and DMIX in Broyd: 1.0993 0.2000 :INFO : Dynamic rescale 0.484D+01 :INFO : Number of Memory Steps 8 Skipping 445 :INFO : Reduction 0.5314 Expected 0.0546 Next 0.0281 All 0.5085 :INFO : Bounds 0.116D+00 0.200D+00 0.356D+01 0.116D+00 :DIRM : MEMORY 8/8 RESCALE 4.841 RED 0.531 PRED 0.055 NEXT 0.028 :INFO : DMIXM and Projections 0.116D+00 0.281D-01 :DIRP : |BROYD|= 0.841D-03 |PRATT|= 0.249D-03 ANGLE= 124.5 DEGREES :DIRB : |BROYD|= 0.432D-02 |PRATT|= 0.127D-02 ANGLE= 156.6 DEGREES MSEC1 MIXING SCHEME WITH 0.116 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 6.6175871 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0451912 :CTO002: TOTAL CHARGE IN SPHERE 2 = 31.6460152 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 120.00000 120.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14812.664838 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 370.430 0.000 0.000 370.430 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 370.430 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 370.430000000 partial forces ------- FeSe.scf0 -------- --------- :ITE970:970. ITERATION --------- :NATO : 2 INDEPENDEND AND 4 TOTAL ATOMS IN UNITCELL SUBSTANCE: FeSe LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.12881 7.12881 10.43450 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 530.28024 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 80 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.31323E+00 :EFG001: EFG = 0.42008 *10**21 V / m**2 V20 TOT/SRF= 0.36380 -0.05163 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.21004 0.00000 0.00000 -0.21004 0.00000 0.00000 0.00000 -0.21004 0.00000 0.00000 -0.21004 0.00000 0.00000 0.00000 0.42008 0.00000 0.00000 0.42008 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 Se VCOUL-ZERO = 0.13065E+00 :EFG002: EFG = -4.09441 *10**21 V / m**2 V20 TOT/SRF= -3.54586 0.01046 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 2.04720 0.00000 0.00000 2.04720 0.00000 0.00000 0.00000 2.04720 0.00000 0.00000 2.04720 0.00000 0.00000 0.00000 -4.09441 0.00000 0.00000 -4.09441 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 1787.896 0.000 0.000 1787.896 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.5507931E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.5507931E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4441755E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4441755E-03 :DEN : DENSITY INTEGRALS = -6223.963515 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.65958 0.65237 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.42729 -0.65958 -0.76771 v5,v5c,v5x 0.17313 0.65237 -0.47924 :VZERY:v0,v0c,v0x -0.69293 0.00000 -0.69293 v5,v5c,v5x -0.69293 0.00000 -0.69293 :VZERX:v0,v0c,v0x 0.07549 0.75339 -0.67790 v5,v5c,v5x 0.07549 0.75339 -0.67790 ------- FeSe.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5675 E(BOTTOM)= -3.605 E(TOP)= -3.530 LOCAL ORBITAL :E2_0001: E( 2)= 0.2350 E(BOTTOM)= -0.010 E(TOP)= 0.480 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Se :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= 0.3000 APW+lo :E2_0002: E( 2)= -3.1250 E(BOTTOM)= -3.160 E(TOP)= -3.090 LOCAL ORBITAL :E0_0002: E( 0)= -1.0100 E(BOTTOM)= -1.550 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 551LOs: 54 RKM= 7.99 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5712571 -3.5712571 -3.5627862 -3.5627862 -3.5591380 :EIG00006: -3.5572574 -3.1219556 -3.1218960 -3.1214429 -3.1214218 :EIG00011: -3.1210492 -3.1210492 -3.1210015 -3.1210015 -3.1203451 :EIG00016: -3.1203018 -0.6607253 -0.5693259 -0.0392028 0.0780768 :EIG00021: 0.0948326 0.0948326 0.1505347 0.1593137 0.1593137 :EIG00026: 0.2838478 0.2867108 0.3285550 0.3443783 0.3443783 :EIG00031: 0.3776429 0.4275412 0.5278178 0.5278178 0.5881464 :EIG00036: 0.7358932 0.7980219 0.8920708 0.8920708 0.9149991 :EIG00041: 1.2867189 1.3448671 1.3577560 1.3700029 1.3754830 :EIG00046: 1.3789769 1.3789769 1.4300539 1.4677816 1.4677816 :EIG00051: 1.5870868 1.5870868 1.6773974 1.7094280 1.8902208 :EIG00056: 1.9661652 ******************************************************** :KPT : NUMBER OF K-POINTS: 819 ------- FeSe.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00022: 22 0.082126 0.146856 2.00000000 :BAN00023: 23 0.100443 0.157851 2.00000000 :BAN00024: 24 0.121256 0.179310 2.00000000 :BAN00025: 25 0.156529 0.240047 2.00000000 :BAN00026: 26 0.201424 0.287645 2.00000000 :BAN00027: 27 0.222417 0.300104 2.00000000 :BAN00028: 28 0.224634 0.328555 2.00000000 :BAN00029: 29 0.268288 0.358311 1.92526858 :BAN00030: 30 0.268288 0.358311 1.86083015 :BAN00031: 31 0.305788 0.453901 0.11788634 :BAN00032: 32 0.306053 0.455135 0.09601494 :BAN00033: 33 0.392400 0.527818 0.00000000 :BAN00034: 34 0.392400 0.527818 0.00000000 :BAN00035: 35 0.588146 0.851668 0.00000000 :BAN00036: 36 0.695055 0.862288 0.00000000 :BAN00037: 37 0.771314 0.970648 0.00000000 Energy to separate low and high energystates: -0.08920 :NLDA : NUMBER OF ELECTRONS = 60.000 :FLDA : F E R M I - ENERGY = 0.82894 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 60.000 :FER : F E R M I - ENERGY = 0.42203 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.046008 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3851 6.4396 6.1771 0.0345 2.1286 4.3110 0.0000 1.3618 1.2263 1.2399 2.3490 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0624 -0.6213 6.0476 -3.5343 0.0564 -0.6158 0.0065 -0.7519 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3226 0.0523 0.3920 0.1028 6.1207 0.2525 0.0281 0.1455 :VZZ001: EFG INSIDE SPHERE 1 = 0.568886 UP TO R = 2.38000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.646645 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.4031 2.187110.0433 0.0107 0.7444 1.4427 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: 1.2991 -0.5905 0.0147 -0.6850 9.9819 -3.1211 0.0002 -2.7270 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.1040 0.0793 2.1724 0.0999 0.0615 0.2124 0.0105 0.2512 :VZZ002: EFG INSIDE SPHERE 2 = -4.182531 UP TO R = 2.11000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 60.000000 :SUM : SUM OF EIGENVALUES = -103.137208343 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 76.9679628214 = 26.1506466816 sum_i Sigma_oo(i)*n(i)/2= 81.7703405082 *n/2= 81.8020720935 :EORB -0.710601018596 ------- FeSe.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.460596253 Ry :2S 001: 2S -59.385559657 Ry :2PP001: 2P* -51.087635201 Ry :2P 001: 2P -50.170225007 Ry :3S 001: 3S -6.057433620 Ry 2.ATOM Se 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 1417.932 0.000 0.000 -1417.932 :1S 002: 1S -918.025181709 Ry :2S 002: 2S -117.290973344 Ry :2PP002: 2P* -105.138536963 Ry :2P 002: 2P -102.069159820 Ry :3S 002: 3S -14.904417939 Ry :3PP002: 3P* -10.749122344 Ry :3P 002: 3P -10.317576166 Ry ------- FeSe.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.822965 0.000000 14883.057330 14888.880295 :RTO002: 2 54.271675 0.000000 39112.288073 39166.559747 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 6.6146520 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0450753 :NTO002: TOTAL CHARGE IN SPHERE 2 = 31.6462470 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 120.00000 119.99730 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 6.6175871 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0451912 :OTO002: TOTAL CHARGE IN SPHERE 2 = 31.6460152 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 120.00000 120.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0006297 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0002160 :DIS : CHARGE DISTANCE ( 0.0006297 for atom 1 spin 1) 0.0004228 :BIG check (qbig,qrms,qtot) 0.210D-03 0.333D-03 0.423D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 8.77578 DISTAN 0.0000987 :CHARG: CLM CHARGE TOTAL 3.20591 DISTAN 0.0002588 :REDuction and DMIX in Broyd: 1.0992 0.2000 :INFO : Dynamic rescale 0.488D+01 :INFO : Number of Memory Steps 8 Skipping 446 :INFO : Reduction 1.3529 Expected 0.0281 Next 0.0221 All 1.4187 :INFO : Bounds 0.815D-01 0.200D+00 0.453D+01 0.815D-01 :DIRM : MEMORY 8/8 RESCALE 4.877 RED 1.353 PRED 0.028 NEXT 0.022 :INFO : DMIXM and Projections 0.815D-01 0.221D-01 :DIRP : |BROYD|= 0.879D-03 |PRATT|= 0.226D-03 ANGLE= 15.1 DEGREES :DIRB : |BROYD|= 0.494D-02 |PRATT|= 0.127D-02 ANGLE= 17.2 DEGREES MSEC1 MIXING SCHEME WITH 0.081 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 6.6175238 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0451758 :CTO002: TOTAL CHARGE IN SPHERE 2 = 31.6460623 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 120.00000 120.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14812.664840 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 369.964 0.000 0.000 369.964 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 0.000 369.964 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 369.964000000 partial forces ------- FeSe.scf0 -------- --------- :ITE971:971. ITERATION --------- :NATO : 2 INDEPENDEND AND 4 TOTAL ATOMS IN UNITCELL SUBSTANCE: FeSe LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.12881 7.12881 10.43450 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 530.28024 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 80 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.31323E+00 :EFG001: EFG = 0.43095 *10**21 V / m**2 V20 TOT/SRF= 0.37321 -0.05157 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.21547 0.00000 0.00000 -0.21547 0.00000 0.00000 0.00000 -0.21547 0.00000 0.00000 -0.21547 0.00000 0.00000 0.00000 0.43095 0.00000 0.00000 0.43095 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 Se VCOUL-ZERO = 0.13066E+00 :EFG002: EFG = -4.11561 *10**21 V / m**2 V20 TOT/SRF= -3.56422 0.01037 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 2.05780 0.00000 0.00000 2.05780 0.00000 0.00000 0.00000 2.05780 0.00000 0.00000 2.05780 0.00000 0.00000 0.00000 -4.11561 0.00000 0.00000 -4.11561 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 1788.302 0.000 0.000 1788.302 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.5509631E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.5509631E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4441501E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4441501E-03 :DEN : DENSITY INTEGRALS = -6223.965873 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.65953 0.65239 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.42726 -0.65953 -0.76773 v5,v5c,v5x 0.17314 0.65239 -0.47925 :VZERY:v0,v0c,v0x -0.69293 0.00000 -0.69293 v5,v5c,v5x -0.69293 0.00000 -0.69293 :VZERX:v0,v0c,v0x 0.07548 0.75339 -0.67791 v5,v5c,v5x 0.07548 0.75339 -0.67791 ------- FeSe.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5675 E(BOTTOM)= -3.605 E(TOP)= -3.530 LOCAL ORBITAL :E2_0001: E( 2)= 0.2350 E(BOTTOM)= -0.010 E(TOP)= 0.480 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Se :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= 0.3000 APW+lo :E2_0002: E( 2)= -3.1250 E(BOTTOM)= -3.160 E(TOP)= -3.090 LOCAL ORBITAL :E0_0002: E( 0)= -1.0100 E(BOTTOM)= -1.550 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 551LOs: 54 RKM= 7.99 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5712210 -3.5712210 -3.5627499 -3.5627499 -3.5591461 :EIG00006: -3.5572655 -3.1219403 -3.1218807 -3.1214271 -3.1214061 :EIG00011: -3.1210271 -3.1210271 -3.1209793 -3.1209793 -3.1203208 :EIG00016: -3.1202775 -0.6607160 -0.5693159 -0.0391876 0.0781053 :EIG00021: 0.0948351 0.0948351 0.1505648 0.1593177 0.1593177 :EIG00026: 0.2838507 0.2867166 0.3285967 0.3443827 0.3443827 :EIG00031: 0.3776797 0.4275579 0.5278233 0.5278233 0.5881518 :EIG00036: 0.7359118 0.7980249 0.8920826 0.8920826 0.9149951 :EIG00041: 1.2867366 1.3448737 1.3577662 1.3700053 1.3754922 :EIG00046: 1.3789818 1.3789818 1.4300489 1.4677856 1.4677856 :EIG00051: 1.5870949 1.5870949 1.6773983 1.7094349 1.8902296 :EIG00056: 1.9661771 ******************************************************** :KPT : NUMBER OF K-POINTS: 819 ------- FeSe.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00022: 22 0.082129 0.146866 2.00000000 :BAN00023: 23 0.100467 0.157879 2.00000000 :BAN00024: 24 0.121265 0.179314 2.00000000 :BAN00025: 25 0.156558 0.240069 2.00000000 :BAN00026: 26 0.201438 0.287648 2.00000000 :BAN00027: 27 0.222437 0.300111 2.00000000 :BAN00028: 28 0.224638 0.328597 2.00000000 :BAN00029: 29 0.268301 0.358316 1.92529948 :BAN00030: 30 0.268301 0.358316 1.86083539 :BAN00031: 31 0.305793 0.453917 0.11787524 :BAN00032: 32 0.306058 0.455150 0.09598989 :BAN00033: 33 0.392420 0.527823 0.00000000 :BAN00034: 34 0.392420 0.527823 0.00000000 :BAN00035: 35 0.588152 0.851673 0.00000000 :BAN00036: 36 0.695058 0.862297 0.00000000 :BAN00037: 37 0.771326 0.970660 0.00000000 Energy to separate low and high energystates: -0.08919 :NLDA : NUMBER OF ELECTRONS = 60.000 :FLDA : F E R M I - ENERGY = 0.82896 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 60.000 :FER : F E R M I - ENERGY = 0.42205 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.045971 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3851 6.4396 6.1770 0.0345 2.1286 4.3110 0.0000 1.3618 1.2261 1.2399 2.3492 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0624 -0.6213 6.0476 -3.5343 0.0564 -0.6158 0.0065 -0.7519 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3226 0.0523 0.3920 0.1028 6.1206 0.2525 0.0281 0.1455 :VZZ001: EFG INSIDE SPHERE 1 = 0.555434 UP TO R = 2.38000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.646641 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.4031 2.187110.0433 0.0107 0.7444 1.4427 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: 1.2991 -0.5905 0.0147 -0.6850 9.9819 -3.1211 0.0002 -2.7268 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.1040 0.0793 2.1724 0.0999 0.0615 0.2124 0.0105 0.2512 :VZZ002: EFG INSIDE SPHERE 2 = -4.180052 UP TO R = 2.11000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 60.000000 :SUM : SUM OF EIGENVALUES = -103.136206165 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 76.9679628214 = 26.1506466816 sum_i Sigma_oo(i)*n(i)/2= 81.7703405082 *n/2= 81.8020720935 :EORB -0.710601018596 ------- FeSe.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.460568922 Ry :2S 001: 2S -59.385527149 Ry :2PP001: 2P* -51.087603131 Ry :2P 001: 2P -50.170192903 Ry :3S 001: 3S -6.057410959 Ry 2.ATOM Se 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 1418.223 0.000 0.000 -1418.223 :1S 002: 1S -918.025164302 Ry :2S 002: 2S -117.290957643 Ry :2PP002: 2P* -105.138521216 Ry :2P 002: 2P -102.069144080 Ry :3S 002: 3S -14.904397549 Ry :3PP002: 3P* -10.749101982 Ry :3P 002: 3P -10.317555726 Ry ------- FeSe.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.823021 0.000000 14883.056792 14888.879813 :RTO002: 2 54.271370 0.000000 39112.288209 39166.559579 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 6.6147323 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0450383 :NTO002: TOTAL CHARGE IN SPHERE 2 = 31.6462439 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 120.00000 119.99730 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 6.6175238 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0451758 :OTO002: TOTAL CHARGE IN SPHERE 2 = 31.6460623 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 120.00000 120.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0005306 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0001712 :DIS : CHARGE DISTANCE ( 0.0005306 for atom 1 spin 1) 0.0003509 :BIG check (qbig,qrms,qtot) 0.177D-03 0.279D-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 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 8.77596 DISTAN 0.0000650 :CHARG: CLM CHARGE TOTAL 3.20592 DISTAN 0.0001711 :REDuction and DMIX in Broyd: 1.0993 0.2000 :INFO : Dynamic rescale 0.503D+01 :INFO : Number of Memory Steps 8 Skipping 447 :INFO : Reduction 0.6601 Expected 0.0221 Next 0.0513 All 0.6611 :INFO : Bounds 0.123D+00 0.200D+00 0.195D+01 0.123D+00 :DIRM : MEMORY 8/8 RESCALE 5.033 RED 0.660 PRED 0.022 NEXT 0.051 :INFO : DMIXM and Projections 0.123D+00 0.513D-01 :DIRP : |BROYD|= 0.162D-02 |PRATT|= 0.232D-03 ANGLE= 18.2 DEGREES :DIRB : |BROYD|= 0.882D-02 |PRATT|= 0.127D-02 ANGLE= 21.9 DEGREES MSEC1 MIXING SCHEME WITH 0.123 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 6.6174156 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0451450 :CTO002: TOTAL CHARGE IN SPHERE 2 = 31.6461472 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 120.00000 120.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14812.664833 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 370.079 0.000 0.000 370.079 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 0.000 370.079 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 370.079000000 partial forces ------- FeSe.scf0 -------- --------- :ITE972:972. ITERATION --------- :NATO : 2 INDEPENDEND AND 4 TOTAL ATOMS IN UNITCELL SUBSTANCE: FeSe LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.12881 7.12881 10.43450 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 530.28024 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 80 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.31323E+00 :EFG001: EFG = 0.44977 *10**21 V / m**2 V20 TOT/SRF= 0.38951 -0.05147 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.22488 0.00000 0.00000 -0.22488 0.00000 0.00000 0.00000 -0.22488 0.00000 0.00000 -0.22488 0.00000 0.00000 0.00000 0.44977 0.00000 0.00000 0.44977 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 Se VCOUL-ZERO = 0.13067E+00 :EFG002: EFG = -4.15208 *10**21 V / m**2 V20 TOT/SRF= -3.59581 0.01021 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 2.07604 0.00000 0.00000 2.07604 0.00000 0.00000 0.00000 2.07604 0.00000 0.00000 2.07604 0.00000 0.00000 0.00000 -4.15208 0.00000 0.00000 -4.15208 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 1788.828 0.000 0.000 1788.828 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.5512455E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.5512455E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4441115E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4441115E-03 :DEN : DENSITY INTEGRALS = -6223.969773 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.65945 0.65241 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.42721 -0.65945 -0.76776 v5,v5c,v5x 0.17315 0.65241 -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 0.07547 0.75340 -0.67793 v5,v5c,v5x 0.07547 0.75340 -0.67793 ------- FeSe.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5675 E(BOTTOM)= -3.605 E(TOP)= -3.530 LOCAL ORBITAL :E2_0001: E( 2)= 0.2400 E(BOTTOM)= -0.010 E(TOP)= 0.490 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Se :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= 0.3000 APW+lo :E2_0002: E( 2)= -3.1250 E(BOTTOM)= -3.160 E(TOP)= -3.090 LOCAL ORBITAL :E0_0002: E( 0)= -1.0100 E(BOTTOM)= -1.550 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 551LOs: 54 RKM= 7.99 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5711568 -3.5711568 -3.5626854 -3.5626854 -3.5591617 :EIG00006: -3.5572811 -3.1219144 -3.1218547 -3.1214005 -3.1213796 :EIG00011: -3.1209888 -3.1209888 -3.1209407 -3.1209407 -3.1202791 :EIG00016: -3.1202358 -0.6606979 -0.5692817 -0.0391542 0.0781609 :EIG00021: 0.0948418 0.0948418 0.1506210 0.1593254 0.1593254 :EIG00026: 0.2838547 0.2867258 0.3286705 0.3443881 0.3443881 :EIG00031: 0.3777407 0.4275845 0.5278140 0.5278140 0.5881628 :EIG00036: 0.7358853 0.7979922 0.8921057 0.8921057 0.9149856 :EIG00041: 1.2866191 1.3448843 1.3577181 1.3698353 1.3754466 :EIG00046: 1.3789761 1.3789761 1.4300412 1.4676973 1.4676973 :EIG00051: 1.5869278 1.5869278 1.6774012 1.7093361 1.8901900 :EIG00056: 1.9654977 ******************************************************** :KPT : NUMBER OF K-POINTS: 819 ------- FeSe.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00022: 22 0.082136 0.146885 2.00000000 :BAN00023: 23 0.100514 0.157933 2.00000000 :BAN00024: 24 0.121281 0.179322 2.00000000 :BAN00025: 25 0.156612 0.240109 2.00000000 :BAN00026: 26 0.201463 0.287652 2.00000000 :BAN00027: 27 0.222475 0.300122 2.00000000 :BAN00028: 28 0.224647 0.328671 2.00000000 :BAN00029: 29 0.268326 0.358320 1.92535372 :BAN00030: 30 0.268326 0.358320 1.86084355 :BAN00031: 31 0.305801 0.453935 0.11785280 :BAN00032: 32 0.306066 0.455167 0.09594305 :BAN00033: 33 0.392450 0.527814 0.00000000 :BAN00034: 34 0.392450 0.527814 0.00000000 :BAN00035: 35 0.588163 0.851672 0.00000000 :BAN00036: 36 0.695029 0.862284 0.00000000 :BAN00037: 37 0.771317 0.970629 0.00000000 Energy to separate low and high energystates: -0.08915 :NLDA : NUMBER OF ELECTRONS = 60.000 :FLDA : F E R M I - ENERGY = 0.82898 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 60.000 :FER : F E R M I - ENERGY = 0.42208 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.046002 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3851 6.4396 6.1770 0.0345 2.1286 4.3111 0.0000 1.3619 1.2258 1.2397 2.3495 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0624 -0.6213 6.0476 -3.5343 0.0564 -0.6158 0.0065 -0.7518 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3226 0.0523 0.3920 0.1028 6.1206 0.2525 0.0281 0.1455 :VZZ001: EFG INSIDE SPHERE 1 = 0.531006 UP TO R = 2.38000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.646584 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.4031 2.187110.0433 0.0107 0.7444 1.4427 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: 1.2991 -0.5904 0.0147 -0.6850 9.9819 -3.1211 0.0002 -2.7267 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.1040 0.0793 2.1724 0.0999 0.0615 0.2124 0.0105 0.2512 :VZZ002: EFG INSIDE SPHERE 2 = -4.175633 UP TO R = 2.11000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 60.000000 :SUM : SUM OF EIGENVALUES = -103.134358050 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 76.9679628214 = 26.1506466816 sum_i Sigma_oo(i)*n(i)/2= 81.7703405082 *n/2= 81.8020720935 :EORB -0.710601018596 ------- FeSe.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.460530416 Ry :2S 001: 2S -59.385476318 Ry :2PP001: 2P* -51.087553560 Ry :2P 001: 2P -50.170143226 Ry :3S 001: 3S -6.057371334 Ry 2.ATOM Se 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 1418.614 0.000 0.000 -1418.614 :1S 002: 1S -918.025138391 Ry :2S 002: 2S -117.290934538 Ry :2PP002: 2P* -105.138498147 Ry :2P 002: 2P -102.069121007 Ry :3S 002: 3S -14.904362947 Ry :3PP002: 3P* -10.749067411 Ry :3P 002: 3P -10.317520946 Ry ------- FeSe.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.823054 0.000000 14883.056014 14888.879068 :RTO002: 2 54.270390 0.000000 39112.288558 39166.558948 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 6.6147873 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0450685 :NTO002: TOTAL CHARGE IN SPHERE 2 = 31.6461862 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 120.00000 119.99730 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 6.6174156 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0451450 :OTO002: TOTAL CHARGE IN SPHERE 2 = 31.6461472 :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 = 0.0000402 :DIS : CHARGE DISTANCE ( 0.0001876 for atom 1 spin 1) 0.0001139 :BIG check (qbig,qrms,qtot) 0.625D-04 0.959D-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 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 8.77629 DISTAN 0.0000123 :CHARG: CLM CHARGE TOTAL 3.20593 DISTAN 0.0000244 :REDuction and DMIX in Broyd: 1.0998 0.2000 :INFO : Dynamic rescale 0.497D+01 :INFO : Number of Memory Steps 8 Skipping 448 :INFO : Reduction 0.1674 Expected 0.0513 Next 0.2962 All 0.1441 :INFO : Bounds 0.247D+00 0.200D+00 0.338D+00 0.200D+00 :DIRM : MEMORY 8/8 RESCALE 4.965 RED 0.167 PRED 0.051 NEXT 0.296 :INFO : DMIXM and Projections 0.200D+00 0.296D+00 :DIRP : |BROYD|= 0.683D-04 |PRATT|= 0.703D-04 ANGLE= 30.6 DEGREES :DIRB : |BROYD|= 0.171D-03 |PRATT|= 0.297D-03 ANGLE= 25.6 DEGREES MSEC1 MIXING SCHEME WITH 0.200 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 6.6174205 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0451401 :CTO002: TOTAL CHARGE IN SPHERE 2 = 31.6461496 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 120.00000 120.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14812.664746 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 370.214 0.000 0.000 370.214 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 0.000 370.214 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 370.214000000 partial forces ------- FeSe.scf0 -------- --------- :ITE973:973. ITERATION --------- :NATO : 2 INDEPENDEND AND 4 TOTAL ATOMS IN UNITCELL SUBSTANCE: FeSe LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.12881 7.12881 10.43450 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 530.28024 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 80 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.31323E+00 :EFG001: EFG = 0.44973 *10**21 V / m**2 V20 TOT/SRF= 0.38948 -0.05147 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.22487 0.00000 0.00000 -0.22487 0.00000 0.00000 0.00000 -0.22487 0.00000 0.00000 -0.22487 0.00000 0.00000 0.00000 0.44973 0.00000 0.00000 0.44973 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 Se VCOUL-ZERO = 0.13067E+00 :EFG002: EFG = -4.15056 *10**21 V / m**2 V20 TOT/SRF= -3.59449 0.01022 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 2.07528 0.00000 0.00000 2.07528 0.00000 0.00000 0.00000 2.07528 0.00000 0.00000 2.07528 0.00000 0.00000 0.00000 -4.15056 0.00000 0.00000 -4.15056 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 1789.070 0.000 0.000 1789.070 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.5512425E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.5512425E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4441214E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4441214E-03 :DEN : DENSITY INTEGRALS = -6223.969944 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.65946 0.65242 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.42722 -0.65946 -0.76776 v5,v5c,v5x 0.17316 0.65242 -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 0.07547 0.75340 -0.67793 v5,v5c,v5x 0.07547 0.75340 -0.67793 ------- FeSe.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5675 E(BOTTOM)= -3.605 E(TOP)= -3.530 LOCAL ORBITAL :E2_0001: E( 2)= 0.2400 E(BOTTOM)= -0.010 E(TOP)= 0.490 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Se :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= 0.3000 APW+lo :E2_0002: E( 2)= -3.1250 E(BOTTOM)= -3.160 E(TOP)= -3.090 LOCAL ORBITAL :E0_0002: E( 0)= -1.0100 E(BOTTOM)= -1.550 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 551LOs: 54 RKM= 7.99 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5711533 -3.5711533 -3.5626818 -3.5626818 -3.5591601 :EIG00006: -3.5572795 -3.1219143 -3.1218546 -3.1214004 -3.1213795 :EIG00011: -3.1209892 -3.1209892 -3.1209411 -3.1209411 -3.1202797 :EIG00016: -3.1202364 -0.6606979 -0.5692815 -0.0391533 0.0781616 :EIG00021: 0.0948419 0.0948419 0.1506222 0.1593257 0.1593257 :EIG00026: 0.2838555 0.2867274 0.3286730 0.3443893 0.3443893 :EIG00031: 0.3777438 0.4275875 0.5278161 0.5278161 0.5881627 :EIG00036: 0.7358860 0.7979932 0.8921063 0.8921063 0.9149859 :EIG00041: 1.2866219 1.3448868 1.3577191 1.3698371 1.3754485 :EIG00046: 1.3789748 1.3789748 1.4300407 1.4676996 1.4676996 :EIG00051: 1.5869307 1.5869307 1.6774030 1.7093363 1.8901909 :EIG00056: 1.9654998 ******************************************************** :KPT : NUMBER OF K-POINTS: 819 ------- FeSe.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00022: 22 0.082136 0.146885 2.00000000 :BAN00023: 23 0.100515 0.157935 2.00000000 :BAN00024: 24 0.121281 0.179322 2.00000000 :BAN00025: 25 0.156614 0.240110 2.00000000 :BAN00026: 26 0.201465 0.287652 2.00000000 :BAN00027: 27 0.222475 0.300124 2.00000000 :BAN00028: 28 0.224647 0.328673 2.00000000 :BAN00029: 29 0.268327 0.358321 1.92535452 :BAN00030: 30 0.268327 0.358321 1.86084323 :BAN00031: 31 0.305802 0.453937 0.11785005 :BAN00032: 32 0.306067 0.455169 0.09594117 :BAN00033: 33 0.392452 0.527816 0.00000000 :BAN00034: 34 0.392452 0.527816 0.00000000 :BAN00035: 35 0.588163 0.851671 0.00000000 :BAN00036: 36 0.695031 0.862286 0.00000000 :BAN00037: 37 0.771320 0.970631 0.00000000 Energy to separate low and high energystates: -0.08915 :NLDA : NUMBER OF ELECTRONS = 60.000 :FLDA : F E R M I - ENERGY = 0.82898 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 60.000 :FER : F E R M I - ENERGY = 0.42220 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.045338 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3851 6.4397 6.1762 0.0345 2.1286 4.3111 0.0000 1.3616 1.2249 1.2399 2.3498 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0624 -0.6213 6.0476 -3.5343 0.0564 -0.6158 0.0065 -0.7518 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3227 0.0522 0.3922 0.1029 6.1198 0.2525 0.0281 0.1458 :VZZ001: EFG INSIDE SPHERE 1 = 0.518958 UP TO R = 2.38000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.646717 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.4031 2.187110.0434 0.0107 0.7444 1.4427 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: 1.2991 -0.5904 0.0147 -0.6849 9.9819 -3.1211 0.0002 -2.7267 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.1040 0.0794 2.1724 0.1000 0.0615 0.2127 0.0105 0.2513 :VZZ002: EFG INSIDE SPHERE 2 = -4.181194 UP TO R = 2.11000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 60.000000 :SUM : SUM OF EIGENVALUES = -103.134288318 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 76.9667578125 = 26.1504087664 sum_i Sigma_oo(i)*n(i)/2= 81.7688001143 *n/2= 81.7837830399 :EORB -0.708089710118 ------- FeSe.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.460523193 Ry :2S 001: 2S -59.385468277 Ry :2PP001: 2P* -51.087545529 Ry :2P 001: 2P -50.170135197 Ry :3S 001: 3S -6.057368001 Ry 2.ATOM Se 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 1418.739 0.000 0.000 -1418.739 :1S 002: 1S -918.025140396 Ry :2S 002: 2S -117.290937021 Ry :2PP002: 2P* -105.138500630 Ry :2P 002: 2P -102.069123489 Ry :3S 002: 3S -14.904363260 Ry :3PP002: 3P* -10.749067700 Ry :3P 002: 3P -10.317521181 Ry ------- FeSe.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.823584 0.000000 14883.055974 14888.879558 :RTO002: 2 54.271026 0.000000 39112.288621 39166.559647 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 6.6158493 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0444043 :NTO002: TOTAL CHARGE IN SPHERE 2 = 31.6463193 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 120.00000 119.99730 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 6.6174205 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0451401 :OTO002: TOTAL CHARGE IN SPHERE 2 = 31.6461496 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 120.00000 120.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0007015 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0001561 :DIS : CHARGE DISTANCE ( 0.0007015 for atom 1 spin 1) 0.0004288 :BIG check (qbig,qrms,qtot) 0.234D-03 0.359D-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 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 8.77630 DISTAN 0.0000579 :CHARG: CLM CHARGE TOTAL 3.20593 DISTAN 0.0001320 :REDuction and DMIX in Broyd: 1.0991 0.2000 :INFO : Dynamic rescale 0.496D+01 :INFO : Number of Memory Steps 8 Skipping 449 :INFO : Reduction 5.0775 Expected 0.2962 Next 0.0597 All 5.3815 :INFO : Bounds 0.100D+00 0.200D+00 0.167D+01 0.100D+00 :DIRM : MEMORY 8/8 RESCALE 4.959 RED 5.077 PRED 0.296 NEXT 0.060 :INFO : DMIXM and Projections 0.100D+00 0.597D-01 :DIRP : |BROYD|= 0.470D-04 |PRATT|= 0.165D-03 ANGLE= 109.7 DEGREES :DIRB : |BROYD|= 0.826D-04 |PRATT|= 0.800D-03 ANGLE= 90.6 DEGREES MSEC1 MIXING SCHEME WITH 0.100 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 6.6174268 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0451354 :CTO002: TOTAL CHARGE IN SPHERE 2 = 31.6461512 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 120.00000 120.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14812.662217 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 370.331 0.000 0.000 370.331 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 0.000 370.331 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 370.331000000 partial forces ------- FeSe.scf0 -------- --------- :ITE974:974. ITERATION --------- :NATO : 2 INDEPENDEND AND 4 TOTAL ATOMS IN UNITCELL SUBSTANCE: FeSe LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.12881 7.12881 10.43450 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 530.28024 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 80 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.31323E+00 :EFG001: EFG = 0.45002 *10**21 V / m**2 V20 TOT/SRF= 0.38973 -0.05148 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.22501 0.00000 0.00000 -0.22501 0.00000 0.00000 0.00000 -0.22501 0.00000 0.00000 -0.22501 0.00000 0.00000 0.00000 0.45002 0.00000 0.00000 0.45002 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 Se VCOUL-ZERO = 0.13067E+00 :EFG002: EFG = -4.15031 *10**21 V / m**2 V20 TOT/SRF= -3.59428 0.01022 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 2.07516 0.00000 0.00000 2.07516 0.00000 0.00000 0.00000 2.07516 0.00000 0.00000 2.07516 0.00000 0.00000 0.00000 -4.15031 0.00000 0.00000 -4.15031 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 1789.053 0.000 0.000 1789.053 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.5512454E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.5512454E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4441259E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4441259E-03 :DEN : DENSITY INTEGRALS = -6223.970128 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.65946 0.65242 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.42722 -0.65946 -0.76776 v5,v5c,v5x 0.17316 0.65242 -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 0.07547 0.75340 -0.67793 v5,v5c,v5x 0.07547 0.75340 -0.67793 ------- FeSe.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5675 E(BOTTOM)= -3.605 E(TOP)= -3.530 LOCAL ORBITAL :E2_0001: E( 2)= 0.2400 E(BOTTOM)= -0.010 E(TOP)= 0.490 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Se :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= 0.3000 APW+lo :E2_0002: E( 2)= -3.1250 E(BOTTOM)= -3.160 E(TOP)= -3.090 LOCAL ORBITAL :E0_0002: E( 0)= -1.0100 E(BOTTOM)= -1.550 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 551LOs: 54 RKM= 7.99 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5711544 -3.5711544 -3.5626829 -3.5626829 -3.5591599 :EIG00006: -3.5572793 -3.1219114 -3.1218517 -3.1213976 -3.1213766 :EIG00011: -3.1209865 -3.1209865 -3.1209384 -3.1209384 -3.1202770 :EIG00016: -3.1202337 -0.6606970 -0.5692804 -0.0391535 0.0781611 :EIG00021: 0.0948423 0.0948423 0.1506211 0.1593263 0.1593263 :EIG00026: 0.2838557 0.2867276 0.3286719 0.3443893 0.3443893 :EIG00031: 0.3777426 0.4275875 0.5278167 0.5278167 0.5881632 :EIG00036: 0.7358861 0.7979936 0.8921062 0.8921062 0.9149869 :EIG00041: 1.2866220 1.3448869 1.3577197 1.3698378 1.3754484 :EIG00046: 1.3789749 1.3789749 1.4300418 1.4677001 1.4677001 :EIG00051: 1.5869309 1.5869309 1.6774029 1.7093368 1.8901910 :EIG00056: 1.9654998 ******************************************************** :KPT : NUMBER OF K-POINTS: 819 ------- FeSe.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00022: 22 0.082136 0.146886 2.00000000 :BAN00023: 23 0.100515 0.157934 2.00000000 :BAN00024: 24 0.121282 0.179322 2.00000000 :BAN00025: 25 0.156613 0.240110 2.00000000 :BAN00026: 26 0.201464 0.287653 2.00000000 :BAN00027: 27 0.222475 0.300124 2.00000000 :BAN00028: 28 0.224647 0.328672 2.00000000 :BAN00029: 29 0.268327 0.358321 1.92535295 :BAN00030: 30 0.268327 0.358321 1.86084340 :BAN00031: 31 0.305802 0.453937 0.11784910 :BAN00032: 32 0.306067 0.455170 0.09594083 :BAN00033: 33 0.392452 0.527817 0.00000000 :BAN00034: 34 0.392452 0.527817 0.00000000 :BAN00035: 35 0.588163 0.851672 0.00000000 :BAN00036: 36 0.695031 0.862286 0.00000000 :BAN00037: 37 0.771319 0.970631 0.00000000 Energy to separate low and high energystates: -0.08915 :NLDA : NUMBER OF ELECTRONS = 60.000 :FLDA : F E R M I - ENERGY = 0.82898 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 60.000 :FER : F E R M I - ENERGY = 0.42220 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.045343 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3851 6.4397 6.1762 0.0345 2.1286 4.3111 0.0000 1.3616 1.2249 1.2399 2.3498 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0624 -0.6213 6.0476 -3.5343 0.0564 -0.6158 0.0065 -0.7518 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3227 0.0522 0.3922 0.1029 6.1198 0.2525 0.0281 0.1458 :VZZ001: EFG INSIDE SPHERE 1 = 0.519278 UP TO R = 2.38000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.646712 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.4031 2.187110.0434 0.0107 0.7444 1.4427 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: 1.2991 -0.5904 0.0147 -0.6849 9.9819 -3.1211 0.0002 -2.7267 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.1040 0.0794 2.1724 0.1000 0.0615 0.2127 0.0105 0.2513 :VZZ002: EFG INSIDE SPHERE 2 = -4.181256 UP TO R = 2.11000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 60.000000 :SUM : SUM OF EIGENVALUES = -103.134237463 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 76.9667578125 = 26.1504087664 sum_i Sigma_oo(i)*n(i)/2= 81.7688001143 *n/2= 81.7837830399 :EORB -0.708089710118 ------- FeSe.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.460522481 Ry :2S 001: 2S -59.385467522 Ry :2PP001: 2P* -51.087544757 Ry :2P 001: 2P -50.170134426 Ry :3S 001: 3S -6.057368592 Ry 2.ATOM Se 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 1418.737 0.000 0.000 -1418.737 :1S 002: 1S -918.025137035 Ry :2S 002: 2S -117.290933191 Ry :2PP002: 2P* -105.138496836 Ry :2P 002: 2P -102.069119690 Ry :3S 002: 3S -14.904360425 Ry :3PP002: 3P* -10.749064885 Ry :3P 002: 3P -10.317518396 Ry ------- FeSe.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.823591 0.000000 14883.055862 14888.879453 :RTO002: 2 54.270998 0.000000 39112.288604 39166.559602 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 6.6158467 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0444100 :NTO002: TOTAL CHARGE IN SPHERE 2 = 31.6463149 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 120.00000 119.99730 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 6.6174268 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0451354 :OTO002: TOTAL CHARGE IN SPHERE 2 = 31.6461512 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 120.00000 120.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0006963 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0001516 :DIS : CHARGE DISTANCE ( 0.0006963 for atom 1 spin 1) 0.0004240 :BIG check (qbig,qrms,qtot) 0.232D-03 0.356D-03 0.424D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 8.77630 DISTAN 0.0000583 :CHARG: CLM CHARGE TOTAL 3.20593 DISTAN 0.0001313 :REDuction and DMIX in Broyd: 1.0992 0.2000 :INFO : Dynamic rescale 0.494D+01 :INFO : Number of Memory Steps 8 Skipping 450 :INFO : Reduction 1.0006 Expected 0.0597 Next 0.0340 All 0.9947 :INFO : Bounds 0.101D+00 0.200D+00 0.294D+01 0.101D+00 :DIRM : MEMORY 8/8 RESCALE 4.937 RED 1.001 PRED 0.060 NEXT 0.034 :INFO : DMIXM and Projections 0.101D+00 0.340D-01 :DIRP : |BROYD|= 0.142D-03 |PRATT|= 0.167D-03 ANGLE= 67.8 DEGREES :DIRB : |BROYD|= 0.246D-03 |PRATT|= 0.800D-03 ANGLE= 97.8 DEGREES MSEC1 MIXING SCHEME WITH 0.101 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 6.6174059 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0451493 :CTO002: TOTAL CHARGE IN SPHERE 2 = 31.6461478 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 120.00000 120.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14812.662218 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 370.316 0.000 0.000 370.316 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 370.316 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 370.316000000 partial forces ------- FeSe.scf0 -------- --------- :ITE975:975. ITERATION --------- :NATO : 2 INDEPENDEND AND 4 TOTAL ATOMS IN UNITCELL SUBSTANCE: FeSe LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.12881 7.12881 10.43450 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 530.28024 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 80 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.31322E+00 :EFG001: EFG = 0.44914 *10**21 V / m**2 V20 TOT/SRF= 0.38897 -0.05146 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.22457 0.00000 0.00000 -0.22457 0.00000 0.00000 0.00000 -0.22457 0.00000 0.00000 -0.22457 0.00000 0.00000 0.00000 0.44914 0.00000 0.00000 0.44914 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 Se VCOUL-ZERO = 0.13067E+00 :EFG002: EFG = -4.14989 *10**21 V / m**2 V20 TOT/SRF= -3.59391 0.01021 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 2.07494 0.00000 0.00000 2.07494 0.00000 0.00000 0.00000 2.07494 0.00000 0.00000 2.07494 0.00000 0.00000 0.00000 -4.14989 0.00000 0.00000 -4.14989 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 1789.168 0.000 0.000 1789.168 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.5512337E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.5512337E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4441198E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4441198E-03 :DEN : DENSITY INTEGRALS = -6223.969912 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.65945 0.65242 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.42721 -0.65945 -0.76776 v5,v5c,v5x 0.17316 0.65242 -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 0.07547 0.75340 -0.67793 v5,v5c,v5x 0.07547 0.75340 -0.67793 ------- FeSe.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5675 E(BOTTOM)= -3.605 E(TOP)= -3.530 LOCAL ORBITAL :E2_0001: E( 2)= 0.2400 E(BOTTOM)= -0.010 E(TOP)= 0.490 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Se :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= 0.3000 APW+lo :E2_0002: E( 2)= -3.1250 E(BOTTOM)= -3.160 E(TOP)= -3.090 LOCAL ORBITAL :E0_0002: E( 0)= -1.0100 E(BOTTOM)= -1.550 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 551LOs: 54 RKM= 7.99 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5711481 -3.5711481 -3.5626766 -3.5626766 -3.5591576 :EIG00006: -3.5572770 -3.1219178 -3.1218582 -3.1214039 -3.1213829 :EIG00011: -3.1209927 -3.1209927 -3.1209446 -3.1209446 -3.1202833 :EIG00016: -3.1202399 -0.6606993 -0.5692830 -0.0391524 0.0781639 :EIG00021: 0.0948423 0.0948423 0.1506263 0.1593252 0.1593252 :EIG00026: 0.2838571 0.2867292 0.3286778 0.3443914 0.3443914 :EIG00031: 0.3777491 0.4275888 0.5278169 0.5278169 0.5881620 :EIG00036: 0.7358869 0.7979935 0.8921070 0.8921070 0.9149845 :EIG00041: 1.2866229 1.3448874 1.3577186 1.3698366 1.3754493 :EIG00046: 1.3789745 1.3789745 1.4300388 1.4676995 1.4676995 :EIG00051: 1.5869313 1.5869313 1.6774041 1.7093359 1.8901912 :EIG00056: 1.9655011 ******************************************************** :KPT : NUMBER OF K-POINTS: 819 ------- FeSe.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00022: 22 0.082136 0.146885 2.00000000 :BAN00023: 23 0.100517 0.157939 2.00000000 :BAN00024: 24 0.121282 0.179321 2.00000000 :BAN00025: 25 0.156618 0.240114 2.00000000 :BAN00026: 26 0.201467 0.287654 2.00000000 :BAN00027: 27 0.222478 0.300126 2.00000000 :BAN00028: 28 0.224648 0.328678 2.00000000 :BAN00029: 29 0.268330 0.358323 1.92535963 :BAN00030: 30 0.268330 0.358323 1.86084380 :BAN00031: 31 0.305805 0.453938 0.11785331 :BAN00032: 32 0.306070 0.455171 0.09594326 :BAN00033: 33 0.392456 0.527817 0.00000000 :BAN00034: 34 0.392456 0.527817 0.00000000 :BAN00035: 35 0.588162 0.851670 0.00000000 :BAN00036: 36 0.695032 0.862287 0.00000000 :BAN00037: 37 0.771321 0.970631 0.00000000 Energy to separate low and high energystates: -0.08915 :NLDA : NUMBER OF ELECTRONS = 60.000 :FLDA : F E R M I - ENERGY = 0.82899 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 60.000 :FER : F E R M I - ENERGY = 0.42220 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.045318 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3851 6.4397 6.1762 0.0345 2.1286 4.3111 0.0000 1.3616 1.2249 1.2399 2.3498 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0624 -0.6213 6.0476 -3.5342 0.0564 -0.6158 0.0065 -0.7518 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3227 0.0522 0.3922 0.1029 6.1198 0.2525 0.0281 0.1458 :VZZ001: EFG INSIDE SPHERE 1 = 0.518281 UP TO R = 2.38000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.646728 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.4031 2.187110.0434 0.0107 0.7444 1.4427 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: 1.2991 -0.5904 0.0147 -0.6849 9.9819 -3.1211 0.0002 -2.7267 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.1040 0.0794 2.1724 0.1000 0.0615 0.2127 0.0105 0.2513 :VZZ002: EFG INSIDE SPHERE 2 = -4.181161 UP TO R = 2.11000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 60.000000 :SUM : SUM OF EIGENVALUES = -103.134275538 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 76.9667578125 = 26.1504087664 sum_i Sigma_oo(i)*n(i)/2= 81.7688001143 *n/2= 81.7837830399 :EORB -0.708089710118 ------- FeSe.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.460519464 Ry :2S 001: 2S -59.385464042 Ry :2PP001: 2P* -51.087541354 Ry :2P 001: 2P -50.170131016 Ry :3S 001: 3S -6.057363496 Ry 2.ATOM Se 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 1418.779 0.000 0.000 -1418.779 :1S 002: 1S -918.025143620 Ry :2S 002: 2S -117.290941603 Ry :2PP002: 2P* -105.138505062 Ry :2P 002: 2P -102.069127943 Ry :3S 002: 3S -14.904366876 Ry :3PP002: 3P* -10.749071282 Ry :3P 002: 3P -10.317524722 Ry ------- FeSe.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.823582 0.000000 14883.056137 14888.879719 :RTO002: 2 54.271075 0.000000 39112.288631 39166.559706 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 6.6158668 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0443847 :NTO002: TOTAL CHARGE IN SPHERE 2 = 31.6463302 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 120.00000 119.99730 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 6.6174059 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0451493 :OTO002: TOTAL CHARGE IN SPHERE 2 = 31.6461478 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 120.00000 120.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0007280 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0001665 :DIS : CHARGE DISTANCE ( 0.0007280 for atom 1 spin 1) 0.0004472 :BIG check (qbig,qrms,qtot) 0.243D-03 0.373D-03 0.447D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 8.77629 DISTAN 0.0000573 :CHARG: CLM CHARGE TOTAL 3.20593 DISTAN 0.0001365 :REDuction and DMIX in Broyd: 1.0991 0.2000 :INFO : Dynamic rescale 0.494D+01 :INFO : Number of Memory Steps 8 Skipping 451 :INFO : Reduction 1.0115 Expected 0.0340 Next 0.0489 All 1.0374 :INFO : Bounds 0.969D-01 0.200D+00 0.205D+01 0.969D-01 :DIRM : MEMORY 8/8 RESCALE 4.944 RED 1.012 PRED 0.034 NEXT 0.049 :INFO : DMIXM and Projections 0.969D-01 0.489D-01 :DIRP : |BROYD|= 0.139D-03 |PRATT|= 0.158D-03 ANGLE= 84.9 DEGREES :DIRB : |BROYD|= 0.232D-03 |PRATT|= 0.800D-03 ANGLE= 112.8 DEGREES MSEC1 MIXING SCHEME WITH 0.097 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 6.6174011 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0451480 :CTO002: TOTAL CHARGE IN SPHERE 2 = 31.6461515 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 120.00000 120.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14812.662214 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 370.389 0.000 0.000 370.389 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 0.000 370.389 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 370.389000000 partial forces ------- FeSe.scf0 -------- --------- :ITE976:976. ITERATION --------- :NATO : 2 INDEPENDEND AND 4 TOTAL ATOMS IN UNITCELL SUBSTANCE: FeSe LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.12881 7.12881 10.43450 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 530.28024 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 80 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.31322E+00 :EFG001: EFG = 0.44909 *10**21 V / m**2 V20 TOT/SRF= 0.38892 -0.05146 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.22454 0.00000 0.00000 -0.22454 0.00000 0.00000 0.00000 -0.22454 0.00000 0.00000 -0.22454 0.00000 0.00000 0.00000 0.44909 0.00000 0.00000 0.44909 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 Se VCOUL-ZERO = 0.13068E+00 :EFG002: EFG = -4.14437 *10**21 V / m**2 V20 TOT/SRF= -3.58913 0.01022 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 2.07218 0.00000 0.00000 2.07218 0.00000 0.00000 0.00000 2.07218 0.00000 0.00000 2.07218 0.00000 0.00000 0.00000 -4.14437 0.00000 0.00000 -4.14437 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 1789.271 0.000 0.000 1789.271 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.5511865E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.5511865E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4441484E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4441484E-03 :DEN : DENSITY INTEGRALS = -6223.970650 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.65945 0.65242 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.42721 -0.65945 -0.76777 v5,v5c,v5x 0.17316 0.65242 -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 0.07547 0.75340 -0.67793 v5,v5c,v5x 0.07547 0.75340 -0.67793 ------- FeSe.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5675 E(BOTTOM)= -3.605 E(TOP)= -3.530 LOCAL ORBITAL :E2_0001: E( 2)= 0.2400 E(BOTTOM)= -0.010 E(TOP)= 0.490 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Se :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= 0.3000 APW+lo :E2_0002: E( 2)= -3.1250 E(BOTTOM)= -3.160 E(TOP)= -3.090 LOCAL ORBITAL :E0_0002: E( 0)= -1.0100 E(BOTTOM)= -1.550 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 551LOs: 54 RKM= 7.99 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5711413 -3.5711413 -3.5626697 -3.5626697 -3.5591500 :EIG00006: -3.5572694 -3.1219114 -3.1218517 -3.1213974 -3.1213765 :EIG00011: -3.1209876 -3.1209876 -3.1209396 -3.1209396 -3.1202787 :EIG00016: -3.1202354 -0.6606970 -0.5692804 -0.0391503 0.0781671 :EIG00021: 0.0948463 0.0948463 0.1506310 0.1593283 0.1593283 :EIG00026: 0.2838630 0.2867346 0.3286838 0.3443965 0.3443965 :EIG00031: 0.3777553 0.4275913 0.5278216 0.5278216 0.5881638 :EIG00036: 0.7358904 0.7979965 0.8921088 0.8921088 0.9149866 :EIG00041: 1.2866253 1.3448895 1.3577209 1.3698391 1.3754510 :EIG00046: 1.3789757 1.3789757 1.4300404 1.4677020 1.4677020 :EIG00051: 1.5869339 1.5869339 1.6774070 1.7093379 1.8901938 :EIG00056: 1.9655039 ******************************************************** :KPT : NUMBER OF K-POINTS: 819 ------- FeSe.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00022: 22 0.082140 0.146888 2.00000000 :BAN00023: 23 0.100520 0.157943 2.00000000 :BAN00024: 24 0.121286 0.179325 2.00000000 :BAN00025: 25 0.156622 0.240119 2.00000000 :BAN00026: 26 0.201472 0.287660 2.00000000 :BAN00027: 27 0.222482 0.300131 2.00000000 :BAN00028: 28 0.224653 0.328684 2.00000000 :BAN00029: 29 0.268336 0.358328 1.92536093 :BAN00030: 30 0.268336 0.358328 1.86084112 :BAN00031: 31 0.305811 0.453943 0.11785355 :BAN00032: 32 0.306076 0.455175 0.09594441 :BAN00033: 33 0.392462 0.527822 0.00000000 :BAN00034: 34 0.392462 0.527822 0.00000000 :BAN00035: 35 0.588164 0.851672 0.00000000 :BAN00036: 36 0.695035 0.862290 0.00000000 :BAN00037: 37 0.771323 0.970634 0.00000000 Energy to separate low and high energystates: -0.08915 :NLDA : NUMBER OF ELECTRONS = 60.000 :FLDA : F E R M I - ENERGY = 0.82899 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 60.000 :FER : F E R M I - ENERGY = 0.42220 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.045300 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3851 6.4397 6.1762 0.0345 2.1286 4.3111 0.0000 1.3616 1.2249 1.2399 2.3498 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0624 -0.6213 6.0476 -3.5342 0.0564 -0.6158 0.0065 -0.7518 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3227 0.0522 0.3922 0.1029 6.1198 0.2525 0.0281 0.1458 :VZZ001: EFG INSIDE SPHERE 1 = 0.518481 UP TO R = 2.38000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.646732 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.4031 2.187110.0434 0.0107 0.7444 1.4427 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: 1.2991 -0.5904 0.0147 -0.6849 9.9819 -3.1211 0.0002 -2.7267 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.1040 0.0794 2.1724 0.1000 0.0616 0.2127 0.0105 0.2513 :VZZ002: EFG INSIDE SPHERE 2 = -4.181543 UP TO R = 2.11000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 60.000000 :SUM : SUM OF EIGENVALUES = -103.133971959 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 76.9667578125 = 26.1504087664 sum_i Sigma_oo(i)*n(i)/2= 81.7688001143 *n/2= 81.7837830399 :EORB -0.708089710118 ------- FeSe.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.460512957 Ry :2S 001: 2S -59.385453766 Ry :2PP001: 2P* -51.087531465 Ry :2P 001: 2P -50.170121094 Ry :3S 001: 3S -6.057355962 Ry 2.ATOM Se 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 1418.843 0.000 0.000 -1418.843 :1S 002: 1S -918.025136907 Ry :2S 002: 2S -117.290934991 Ry :2PP002: 2P* -105.138498423 Ry :2P 002: 2P -102.069121307 Ry :3S 002: 3S -14.904361215 Ry :3PP002: 3P* -10.749065645 Ry :3P 002: 3P -10.317519115 Ry ------- FeSe.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.823595 0.000000 14883.055880 14888.879476 :RTO002: 2 54.271025 0.000000 39112.288704 39166.559728 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 6.6158955 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0443664 :NTO002: TOTAL CHARGE IN SPHERE 2 = 31.6463341 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 120.00000 119.99730 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 6.6174011 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0451480 :OTO002: TOTAL CHARGE IN SPHERE 2 = 31.6461515 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 120.00000 120.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0007601 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0001686 :DIS : CHARGE DISTANCE ( 0.0007601 for atom 1 spin 1) 0.0004643 :BIG check (qbig,qrms,qtot) 0.253D-03 0.389D-03 0.464D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 8.77631 DISTAN 0.0000574 :CHARG: CLM CHARGE TOTAL 3.20593 DISTAN 0.0001424 :REDuction and DMIX in Broyd: 1.0991 0.2000 :INFO : Dynamic rescale 0.495D+01 :INFO : Number of Memory Steps 8 Skipping 452 :INFO : Reduction 1.0223 Expected 0.0489 Next 0.0495 All 1.0419 :INFO : Bounds 0.930D-01 0.200D+00 0.202D+01 0.930D-01 :DIRM : MEMORY 8/8 RESCALE 4.949 RED 1.022 PRED 0.049 NEXT 0.050 :INFO : DMIXM and Projections 0.930D-01 0.495D-01 :DIRP : |BROYD|= 0.195D-04 |PRATT|= 0.152D-03 ANGLE= 96.4 DEGREES :DIRB : |BROYD|= 0.508D-04 |PRATT|= 0.800D-03 ANGLE= 72.8 DEGREES MSEC1 MIXING SCHEME WITH 0.093 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 6.6174008 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0451490 :CTO002: TOTAL CHARGE IN SPHERE 2 = 31.6461506 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 120.00000 120.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14812.662209 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 370.428 0.000 0.000 370.428 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 370.428 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 370.428000000 partial forces ------- FeSe.scf0 -------- --------- :ITE977:977. ITERATION --------- :NATO : 2 INDEPENDEND AND 4 TOTAL ATOMS IN UNITCELL SUBSTANCE: FeSe LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.12881 7.12881 10.43450 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 530.28024 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 80 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.31322E+00 :EFG001: EFG = 0.44899 *10**21 V / m**2 V20 TOT/SRF= 0.38884 -0.05146 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.22450 0.00000 0.00000 -0.22450 0.00000 0.00000 0.00000 -0.22450 0.00000 0.00000 -0.22450 0.00000 0.00000 0.00000 0.44899 0.00000 0.00000 0.44899 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 Se VCOUL-ZERO = 0.13067E+00 :EFG002: EFG = -4.14482 *10**21 V / m**2 V20 TOT/SRF= -3.58952 0.01022 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 2.07241 0.00000 0.00000 2.07241 0.00000 0.00000 0.00000 2.07241 0.00000 0.00000 2.07241 0.00000 0.00000 0.00000 -4.14482 0.00000 0.00000 -4.14482 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 1789.173 0.000 0.000 1789.173 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.5511917E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.5511917E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4441452E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4441452E-03 :DEN : DENSITY INTEGRALS = -6223.970616 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.65945 0.65242 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.42721 -0.65945 -0.76777 v5,v5c,v5x 0.17316 0.65242 -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 0.07547 0.75340 -0.67793 v5,v5c,v5x 0.07547 0.75340 -0.67793 ------- FeSe.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5675 E(BOTTOM)= -3.605 E(TOP)= -3.530 LOCAL ORBITAL :E2_0001: E( 2)= 0.2400 E(BOTTOM)= -0.010 E(TOP)= 0.490 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Se :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= 0.3000 APW+lo :E2_0002: E( 2)= -3.1250 E(BOTTOM)= -3.160 E(TOP)= -3.090 LOCAL ORBITAL :E0_0002: E( 0)= -1.0100 E(BOTTOM)= -1.550 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 551LOs: 54 RKM= 7.99 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5711420 -3.5711420 -3.5626705 -3.5626705 -3.5591502 :EIG00006: -3.5572696 -3.1219114 -3.1218517 -3.1213975 -3.1213766 :EIG00011: -3.1209876 -3.1209876 -3.1209395 -3.1209395 -3.1202786 :EIG00016: -3.1202352 -0.6606969 -0.5692804 -0.0391505 0.0781671 :EIG00021: 0.0948464 0.0948464 0.1506309 0.1593283 0.1593283 :EIG00026: 0.2838629 0.2867343 0.3286833 0.3443963 0.3443963 :EIG00031: 0.3777547 0.4275905 0.5278211 0.5278211 0.5881640 :EIG00036: 0.7358903 0.7979964 0.8921087 0.8921087 0.9149866 :EIG00041: 1.2866245 1.3448890 1.3577206 1.3698386 1.3754507 :EIG00046: 1.3789763 1.3789763 1.4300406 1.4677015 1.4677015 :EIG00051: 1.5869332 1.5869332 1.6774067 1.7093380 1.8901937 :EIG00056: 1.9655034 ******************************************************** :KPT : NUMBER OF K-POINTS: 819 ------- FeSe.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00022: 22 0.082140 0.146888 2.00000000 :BAN00023: 23 0.100520 0.157943 2.00000000 :BAN00024: 24 0.121286 0.179325 2.00000000 :BAN00025: 25 0.156622 0.240119 2.00000000 :BAN00026: 26 0.201472 0.287660 2.00000000 :BAN00027: 27 0.222482 0.300130 2.00000000 :BAN00028: 28 0.224653 0.328683 2.00000000 :BAN00029: 29 0.268336 0.358328 1.92536052 :BAN00030: 30 0.268336 0.358328 1.86084064 :BAN00031: 31 0.305811 0.453942 0.11785407 :BAN00032: 32 0.306076 0.455175 0.09594477 :BAN00033: 33 0.392461 0.527821 0.00000000 :BAN00034: 34 0.392461 0.527821 0.00000000 :BAN00035: 35 0.588164 0.851673 0.00000000 :BAN00036: 36 0.695035 0.862289 0.00000000 :BAN00037: 37 0.771323 0.970634 0.00000000 Energy to separate low and high energystates: -0.08915 :NLDA : NUMBER OF ELECTRONS = 60.000 :FLDA : F E R M I - ENERGY = 0.82899 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 60.000 :FER : F E R M I - ENERGY = 0.42220 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.045298 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3851 6.4397 6.1762 0.0345 2.1286 4.3111 0.0000 1.3616 1.2249 1.2399 2.3498 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0624 -0.6213 6.0476 -3.5342 0.0564 -0.6158 0.0065 -0.7518 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3227 0.0522 0.3922 0.1029 6.1198 0.2525 0.0281 0.1458 :VZZ001: EFG INSIDE SPHERE 1 = 0.518662 UP TO R = 2.38000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.646733 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.4031 2.187110.0434 0.0107 0.7444 1.4427 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: 1.2991 -0.5904 0.0147 -0.6849 9.9819 -3.1211 0.0002 -2.7267 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.1040 0.0794 2.1724 0.1000 0.0615 0.2127 0.0105 0.2513 :VZZ002: EFG INSIDE SPHERE 2 = -4.181573 UP TO R = 2.11000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 60.000000 :SUM : SUM OF EIGENVALUES = -103.133980430 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 76.9667578125 = 26.1504087664 sum_i Sigma_oo(i)*n(i)/2= 81.7688001143 *n/2= 81.7837830399 :EORB -0.708089710118 ------- FeSe.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.460515037 Ry :2S 001: 2S -59.385456119 Ry :2PP001: 2P* -51.087533815 Ry :2P 001: 2P -50.170123444 Ry :3S 001: 3S -6.057356673 Ry 2.ATOM Se 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 1418.786 0.000 0.000 -1418.786 :1S 002: 1S -918.025135668 Ry :2S 002: 2S -117.290933930 Ry :2PP002: 2P* -105.138497310 Ry :2P 002: 2P -102.069120202 Ry :3S 002: 3S -14.904361164 Ry :3PP002: 3P* -10.749065598 Ry :3P 002: 3P -10.317519088 Ry ------- FeSe.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.823584 0.000000 14883.055941 14888.879524 :RTO002: 2 54.271018 0.000000 39112.288663 39166.559681 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 6.6158950 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0443651 :NTO002: TOTAL CHARGE IN SPHERE 2 = 31.6463358 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 120.00000 119.99730 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 6.6174008 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0451490 :OTO002: TOTAL CHARGE IN SPHERE 2 = 31.6461506 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 120.00000 120.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0007553 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0001710 :DIS : CHARGE DISTANCE ( 0.0007553 for atom 1 spin 1) 0.0004631 :BIG check (qbig,qrms,qtot) 0.252D-03 0.387D-03 0.463D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 8.77630 DISTAN 0.0000574 :CHARG: CLM CHARGE TOTAL 3.20593 DISTAN 0.0001416 :REDuction and DMIX in Broyd: 1.0991 0.2000 :INFO : Dynamic rescale 0.494D+01 :INFO : Number of Memory Steps 8 Skipping 453 :INFO : Reduction 0.9976 Expected 0.0495 Next 0.0713 All 0.9947 :INFO : Bounds 0.935D-01 0.200D+00 0.140D+01 0.935D-01 :DIRM : MEMORY 8/8 RESCALE 4.937 RED 0.998 PRED 0.050 NEXT 0.071 :INFO : DMIXM and Projections 0.935D-01 0.713D-01 :DIRP : |BROYD|= 0.544D-04 |PRATT|= 0.153D-03 ANGLE= 87.8 DEGREES :DIRB : |BROYD|= 0.246D-03 |PRATT|= 0.800D-03 ANGLE= 100.5 DEGREES MSEC1 MIXING SCHEME WITH 0.094 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 6.6174226 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0451346 :CTO002: TOTAL CHARGE IN SPHERE 2 = 31.6461541 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 120.00000 120.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14812.662209 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 370.387 0.000 0.000 370.387 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 370.387 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 370.387000000 partial forces ------- FeSe.scf0 -------- --------- :ITE978:978. ITERATION --------- :NATO : 2 INDEPENDEND AND 4 TOTAL ATOMS IN UNITCELL SUBSTANCE: FeSe LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.12881 7.12881 10.43450 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 530.28024 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 80 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.31322E+00 :EFG001: EFG = 0.45004 *10**21 V / m**2 V20 TOT/SRF= 0.38974 -0.05147 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.22502 0.00000 0.00000 -0.22502 0.00000 0.00000 0.00000 -0.22502 0.00000 0.00000 -0.22502 0.00000 0.00000 0.00000 0.45004 0.00000 0.00000 0.45004 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 Se VCOUL-ZERO = 0.13068E+00 :EFG002: EFG = -4.14562 *10**21 V / m**2 V20 TOT/SRF= -3.59021 0.01023 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 2.07281 0.00000 0.00000 2.07281 0.00000 0.00000 0.00000 2.07281 0.00000 0.00000 2.07281 0.00000 0.00000 0.00000 -4.14562 0.00000 0.00000 -4.14562 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 1789.532 0.000 0.000 1789.532 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.5511923E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.5511923E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4441581E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4441581E-03 :DEN : DENSITY INTEGRALS = -6223.970749 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.65946 0.65243 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.42723 -0.65946 -0.76777 v5,v5c,v5x 0.17317 0.65243 -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 0.07547 0.75340 -0.67793 v5,v5c,v5x 0.07547 0.75340 -0.67793 ------- FeSe.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5675 E(BOTTOM)= -3.605 E(TOP)= -3.530 LOCAL ORBITAL :E2_0001: E( 2)= 0.2400 E(BOTTOM)= -0.010 E(TOP)= 0.490 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Se :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= 0.3000 APW+lo :E2_0002: E( 2)= -3.1250 E(BOTTOM)= -3.160 E(TOP)= -3.090 LOCAL ORBITAL :E0_0002: E( 0)= -1.0100 E(BOTTOM)= -1.550 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 551LOs: 54 RKM= 7.99 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5711424 -3.5711424 -3.5626707 -3.5626707 -3.5591525 :EIG00006: -3.5572719 -3.1219103 -3.1218506 -3.1213964 -3.1213755 :EIG00011: -3.1209866 -3.1209866 -3.1209385 -3.1209385 -3.1202776 :EIG00016: -3.1202343 -0.6606969 -0.5692800 -0.0391508 0.0781653 :EIG00021: 0.0948447 0.0948447 0.1506282 0.1593279 0.1593279 :EIG00026: 0.2838610 0.2867337 0.3286819 0.3443949 0.3443949 :EIG00031: 0.3777538 0.4275932 0.5278223 0.5278223 0.5881633 :EIG00036: 0.7358895 0.7979965 0.8921083 0.8921083 0.9149873 :EIG00041: 1.2866274 1.3448915 1.3577218 1.3698411 1.3754520 :EIG00046: 1.3789737 1.3789737 1.4300409 1.4677041 1.4677041 :EIG00051: 1.5869361 1.5869361 1.6774068 1.7093376 1.8901933 :EIG00056: 1.9655049 ******************************************************** :KPT : NUMBER OF K-POINTS: 819 ------- FeSe.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00022: 22 0.082139 0.146888 2.00000000 :BAN00023: 23 0.100519 0.157941 2.00000000 :BAN00024: 24 0.121284 0.179324 2.00000000 :BAN00025: 25 0.156620 0.240117 2.00000000 :BAN00026: 26 0.201470 0.287658 2.00000000 :BAN00027: 27 0.222479 0.300131 2.00000000 :BAN00028: 28 0.224650 0.328682 2.00000000 :BAN00029: 29 0.268333 0.358326 1.92536078 :BAN00030: 30 0.268333 0.358326 1.86084572 :BAN00031: 31 0.305808 0.453943 0.11785099 :BAN00032: 32 0.306073 0.455176 0.09594251 :BAN00033: 33 0.392460 0.527822 0.00000000 :BAN00034: 34 0.392460 0.527822 0.00000000 :BAN00035: 35 0.588163 0.851672 0.00000000 :BAN00036: 36 0.695036 0.862291 0.00000000 :BAN00037: 37 0.771324 0.970634 0.00000000 Energy to separate low and high energystates: -0.08915 :NLDA : NUMBER OF ELECTRONS = 60.000 :FLDA : F E R M I - ENERGY = 0.82899 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 60.000 :FER : F E R M I - ENERGY = 0.42220 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.045320 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3851 6.4397 6.1762 0.0345 2.1286 4.3111 0.0000 1.3616 1.2249 1.2399 2.3498 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0624 -0.6213 6.0476 -3.5342 0.0564 -0.6158 0.0065 -0.7518 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3227 0.0522 0.3922 0.1029 6.1198 0.2525 0.0281 0.1458 :VZZ001: EFG INSIDE SPHERE 1 = 0.518013 UP TO R = 2.38000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.646719 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.4031 2.187110.0434 0.0107 0.7444 1.4427 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: 1.2991 -0.5904 0.0147 -0.6849 9.9819 -3.1211 0.0002 -2.7267 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.1040 0.0794 2.1724 0.1000 0.0616 0.2127 0.0105 0.2513 :VZZ002: EFG INSIDE SPHERE 2 = -4.181399 UP TO R = 2.11000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 60.000000 :SUM : SUM OF EIGENVALUES = -103.133999058 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 76.9667578125 = 26.1504087664 sum_i Sigma_oo(i)*n(i)/2= 81.7688001143 *n/2= 81.7837830399 :EORB -0.708089710118 ------- FeSe.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.460505109 Ry :2S 001: 2S -59.385447184 Ry :2PP001: 2P* -51.087524607 Ry :2P 001: 2P -50.170114262 Ry :3S 001: 3S -6.057357130 Ry 2.ATOM Se 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 1418.998 0.000 0.000 -1418.998 :1S 002: 1S -918.025139279 Ry :2S 002: 2S -117.290936163 Ry :2PP002: 2P* -105.138499810 Ry :2P 002: 2P -102.069122665 Ry :3S 002: 3S -14.904360203 Ry :3PP002: 3P* -10.749064636 Ry :3P 002: 3P -10.317518072 Ry ------- FeSe.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.823642 0.000000 14883.055641 14888.879283 :RTO002: 2 54.271052 0.000000 39112.288758 39166.559810 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 6.6158786 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0443873 :NTO002: TOTAL CHARGE IN SPHERE 2 = 31.6463217 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 120.00000 119.99730 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 6.6174226 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0451346 :OTO002: TOTAL CHARGE IN SPHERE 2 = 31.6461541 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 120.00000 120.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0007576 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0001544 :DIS : CHARGE DISTANCE ( 0.0007576 for atom 1 spin 1) 0.0004560 :BIG check (qbig,qrms,qtot) 0.253D-03 0.387D-03 0.456D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 8.77632 DISTAN 0.0000573 :CHARG: CLM CHARGE TOTAL 3.20593 DISTAN 0.0001422 :REDuction and DMIX in Broyd: 1.0991 0.2000 :INFO : Dynamic rescale 0.495D+01 :INFO : Number of Memory Steps 8 Skipping 454 :INFO : Reduction 1.0009 Expected 0.0713 Next 0.0681 All 1.0037 :INFO : Bounds 0.932D-01 0.200D+00 0.147D+01 0.932D-01 :DIRM : MEMORY 8/8 RESCALE 4.952 RED 1.001 PRED 0.071 NEXT 0.068 :INFO : DMIXM and Projections 0.932D-01 0.681D-01 :DIRP : |BROYD|= 0.667D-04 |PRATT|= 0.152D-03 ANGLE= 50.7 DEGREES :DIRB : |BROYD|= 0.143D-03 |PRATT|= 0.800D-03 ANGLE= 93.7 DEGREES MSEC1 MIXING SCHEME WITH 0.093 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 6.6174448 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0451249 :CTO002: TOTAL CHARGE IN SPHERE 2 = 31.6461527 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 120.00000 120.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14812.662214 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 370.534 0.000 0.000 370.534 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 370.534 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 370.534000000 partial forces ------- FeSe.scf0 -------- --------- :ITE979:979. ITERATION --------- :NATO : 2 INDEPENDEND AND 4 TOTAL ATOMS IN UNITCELL SUBSTANCE: FeSe LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.12881 7.12881 10.43450 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 530.28024 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 80 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.31322E+00 :EFG001: EFG = 0.45015 *10**21 V / m**2 V20 TOT/SRF= 0.38984 -0.05147 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.22508 0.00000 0.00000 -0.22508 0.00000 0.00000 0.00000 -0.22508 0.00000 0.00000 -0.22508 0.00000 0.00000 0.00000 0.45015 0.00000 0.00000 0.45015 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 Se VCOUL-ZERO = 0.13068E+00 :EFG002: EFG = -4.14742 *10**21 V / m**2 V20 TOT/SRF= -3.59177 0.01023 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 2.07371 0.00000 0.00000 2.07371 0.00000 0.00000 0.00000 2.07371 0.00000 0.00000 2.07371 0.00000 0.00000 0.00000 -4.14742 0.00000 0.00000 -4.14742 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 1789.439 0.000 0.000 1789.439 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.5511854E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.5511854E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4441667E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4441667E-03 :DEN : DENSITY INTEGRALS = -6223.970916 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.65947 0.65243 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.42724 -0.65947 -0.76777 v5,v5c,v5x 0.17317 0.65243 -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 0.07548 0.75341 -0.67793 v5,v5c,v5x 0.07548 0.75341 -0.67793 ------- FeSe.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5675 E(BOTTOM)= -3.605 E(TOP)= -3.530 LOCAL ORBITAL :E2_0001: E( 2)= 0.2400 E(BOTTOM)= -0.010 E(TOP)= 0.490 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Se :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= 0.3000 APW+lo :E2_0002: E( 2)= -3.1250 E(BOTTOM)= -3.160 E(TOP)= -3.090 LOCAL ORBITAL :E0_0002: E( 0)= -1.0100 E(BOTTOM)= -1.550 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 551LOs: 54 RKM= 7.99 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5711404 -3.5711404 -3.5626688 -3.5626688 -3.5591519 :EIG00006: -3.5572713 -3.1219104 -3.1218507 -3.1213965 -3.1213756 :EIG00011: -3.1209864 -3.1209864 -3.1209383 -3.1209383 -3.1202773 :EIG00016: -3.1202340 -0.6606962 -0.5692795 -0.0391502 0.0781665 :EIG00021: 0.0948458 0.0948458 0.1506297 0.1593288 0.1593288 :EIG00026: 0.2838618 0.2867345 0.3286838 0.3443960 0.3443960 :EIG00031: 0.3777557 0.4275940 0.5278232 0.5278232 0.5881643 :EIG00036: 0.7358909 0.7979976 0.8921092 0.8921092 0.9149884 :EIG00041: 1.2866282 1.3448931 1.3577226 1.3698426 1.3754533 :EIG00046: 1.3789752 1.3789752 1.4300421 1.4677053 1.4677053 :EIG00051: 1.5869371 1.5869371 1.6774077 1.7093385 1.8901939 :EIG00056: 1.9655063 ******************************************************** :KPT : NUMBER OF K-POINTS: 819 ------- FeSe.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00022: 22 0.082140 0.146889 2.00000000 :BAN00023: 23 0.100520 0.157942 2.00000000 :BAN00024: 24 0.121286 0.179325 2.00000000 :BAN00025: 25 0.156621 0.240118 2.00000000 :BAN00026: 26 0.201471 0.287659 2.00000000 :BAN00027: 27 0.222481 0.300131 2.00000000 :BAN00028: 28 0.224651 0.328684 2.00000000 :BAN00029: 29 0.268334 0.358327 1.92536166 :BAN00030: 30 0.268334 0.358327 1.86084534 :BAN00031: 31 0.305810 0.453944 0.11785081 :BAN00032: 32 0.306075 0.455177 0.09594219 :BAN00033: 33 0.392462 0.527823 0.00000000 :BAN00034: 34 0.392462 0.527823 0.00000000 :BAN00035: 35 0.588164 0.851673 0.00000000 :BAN00036: 36 0.695037 0.862292 0.00000000 :BAN00037: 37 0.771326 0.970635 0.00000000 Energy to separate low and high energystates: -0.08915 :NLDA : NUMBER OF ELECTRONS = 60.000 :FLDA : F E R M I - ENERGY = 0.82899 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 60.000 :FER : F E R M I - ENERGY = 0.42220 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.045318 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3851 6.4397 6.1762 0.0345 2.1286 4.3111 0.0000 1.3616 1.2249 1.2399 2.3498 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0624 -0.6213 6.0476 -3.5342 0.0564 -0.6158 0.0065 -0.7518 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3227 0.0522 0.3922 0.1029 6.1198 0.2525 0.0281 0.1458 :VZZ001: EFG INSIDE SPHERE 1 = 0.517615 UP TO R = 2.38000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.646722 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.4031 2.187110.0434 0.0107 0.7444 1.4427 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: 1.2991 -0.5904 0.0147 -0.6849 9.9819 -3.1211 0.0002 -2.7267 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.1040 0.0794 2.1724 0.1000 0.0616 0.2127 0.0105 0.2513 :VZZ002: EFG INSIDE SPHERE 2 = -4.181452 UP TO R = 2.11000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 60.000000 :SUM : SUM OF EIGENVALUES = -103.133950710 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 76.9667578125 = 26.1504087664 sum_i Sigma_oo(i)*n(i)/2= 81.7688001143 *n/2= 81.7837830399 :EORB -0.708089710118 ------- FeSe.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.460499851 Ry :2S 001: 2S -59.385443016 Ry :2PP001: 2P* -51.087520279 Ry :2P 001: 2P -50.170109949 Ry :3S 001: 3S -6.057355549 Ry 2.ATOM Se 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 1418.930 0.000 0.000 -1418.930 :1S 002: 1S -918.025137945 Ry :2S 002: 2S -117.290935186 Ry :2PP002: 2P* -105.138498763 Ry :2P 002: 2P -102.069121627 Ry :3S 002: 3S -14.904360114 Ry :3PP002: 3P* -10.749064542 Ry :3P 002: 3P -10.317517990 Ry ------- FeSe.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.823640 0.000000 14883.055697 14888.879337 :RTO002: 2 54.271079 0.000000 39112.288682 39166.559761 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 6.6158781 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0443846 :NTO002: TOTAL CHARGE IN SPHERE 2 = 31.6463247 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 120.00000 119.99730 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 6.6174448 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0451249 :OTO002: TOTAL CHARGE IN SPHERE 2 = 31.6461527 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 120.00000 120.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0007618 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0001577 :DIS : CHARGE DISTANCE ( 0.0007618 for atom 1 spin 1) 0.0004598 :BIG check (qbig,qrms,qtot) 0.254D-03 0.389D-03 0.460D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 8.77632 DISTAN 0.0000560 :CHARG: CLM CHARGE TOTAL 3.20593 DISTAN 0.0001432 :REDuction and DMIX in Broyd: 1.0991 0.2000 :INFO : Dynamic rescale 0.495D+01 :INFO : Number of Memory Steps 8 Skipping 455 :INFO : Reduction 0.9922 Expected 0.0681 Next 0.0805 All 1.0058 :INFO : Bounds 0.926D-01 0.200D+00 0.124D+01 0.926D-01 :DIRM : MEMORY 8/8 RESCALE 4.945 RED 0.992 PRED 0.068 NEXT 0.080 :INFO : DMIXM and Projections 0.926D-01 0.805D-01 :DIRP : |BROYD|= 0.122D-03 |PRATT|= 0.148D-03 ANGLE= 45.9 DEGREES :DIRB : |BROYD|= 0.307D-03 |PRATT|= 0.800D-03 ANGLE= 92.0 DEGREES MSEC1 MIXING SCHEME WITH 0.093 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 6.6174923 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0450987 :CTO002: TOTAL CHARGE IN SPHERE 2 = 31.6461552 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 120.00000 120.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14812.662214 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 370.509 0.000 0.000 370.509 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 0.000 370.509 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 370.509000000 partial forces ------- FeSe.scf0 -------- --------- :ITE980:980. ITERATION --------- :NATO : 2 INDEPENDEND AND 4 TOTAL ATOMS IN UNITCELL SUBSTANCE: FeSe LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.12881 7.12881 10.43450 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 530.28024 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 80 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.31322E+00 :EFG001: EFG = 0.45045 *10**21 V / m**2 V20 TOT/SRF= 0.39010 -0.05148 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.22522 0.00000 0.00000 -0.22522 0.00000 0.00000 0.00000 -0.22522 0.00000 0.00000 -0.22522 0.00000 0.00000 0.00000 0.45045 0.00000 0.00000 0.45045 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 Se VCOUL-ZERO = 0.13068E+00 :EFG002: EFG = -4.15010 *10**21 V / m**2 V20 TOT/SRF= -3.59409 0.01023 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 2.07505 0.00000 0.00000 2.07505 0.00000 0.00000 0.00000 2.07505 0.00000 0.00000 2.07505 0.00000 0.00000 0.00000 -4.15010 0.00000 0.00000 -4.15010 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 1789.256 0.000 0.000 1789.256 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.5511437E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.5511437E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4441869E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4441869E-03 :DEN : DENSITY INTEGRALS = -6223.971317 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.65949 0.65243 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.42726 -0.65949 -0.76777 v5,v5c,v5x 0.17317 0.65243 -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 0.07548 0.75341 -0.67793 v5,v5c,v5x 0.07548 0.75341 -0.67793 ------- FeSe.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5675 E(BOTTOM)= -3.605 E(TOP)= -3.530 LOCAL ORBITAL :E2_0001: E( 2)= 0.2400 E(BOTTOM)= -0.010 E(TOP)= 0.490 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Se :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= 0.3000 APW+lo :E2_0002: E( 2)= -3.1250 E(BOTTOM)= -3.160 E(TOP)= -3.090 LOCAL ORBITAL :E0_0002: E( 0)= -1.0100 E(BOTTOM)= -1.550 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 551LOs: 54 RKM= 7.99 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5711385 -3.5711385 -3.5626668 -3.5626668 -3.5591518 :EIG00006: -3.5572712 -3.1219072 -3.1218475 -3.1213934 -3.1213724 :EIG00011: -3.1209828 -3.1209828 -3.1209347 -3.1209347 -3.1202735 :EIG00016: -3.1202302 -0.6606930 -0.5692762 -0.0391481 0.0781688 :EIG00021: 0.0948481 0.0948481 0.1506316 0.1593317 0.1593317 :EIG00026: 0.2838628 0.2867356 0.3286858 0.3443975 0.3443975 :EIG00031: 0.3777579 0.4275962 0.5278254 0.5278254 0.5881675 :EIG00036: 0.7358939 0.7980002 0.8921117 0.8921117 0.9149912 :EIG00041: 1.2866305 1.3448966 1.3577258 1.3698463 1.3754560 :EIG00046: 1.3789787 1.3789787 1.4300458 1.4677084 1.4677084 :EIG00051: 1.5869398 1.5869398 1.6774102 1.7093410 1.8901963 :EIG00056: 1.9655092 ******************************************************** :KPT : NUMBER OF K-POINTS: 819 ------- FeSe.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00022: 22 0.082142 0.146892 2.00000000 :BAN00023: 23 0.100523 0.157944 2.00000000 :BAN00024: 24 0.121288 0.179328 2.00000000 :BAN00025: 25 0.156623 0.240120 2.00000000 :BAN00026: 26 0.201472 0.287660 2.00000000 :BAN00027: 27 0.222483 0.300133 2.00000000 :BAN00028: 28 0.224653 0.328686 2.00000000 :BAN00029: 29 0.268335 0.358329 1.92536218 :BAN00030: 30 0.268335 0.358329 1.86084652 :BAN00031: 31 0.305811 0.453946 0.11785016 :BAN00032: 32 0.306076 0.455179 0.09594114 :BAN00033: 33 0.392463 0.527825 0.00000000 :BAN00034: 34 0.392463 0.527825 0.00000000 :BAN00035: 35 0.588168 0.851676 0.00000000 :BAN00036: 36 0.695040 0.862295 0.00000000 :BAN00037: 37 0.771329 0.970638 0.00000000 Energy to separate low and high energystates: -0.08915 :NLDA : NUMBER OF ELECTRONS = 60.000 :FLDA : F E R M I - ENERGY = 0.82899 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 60.000 :FER : F E R M I - ENERGY = 0.42221 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.045325 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3851 6.4397 6.1762 0.0345 2.1286 4.3111 0.0000 1.3616 1.2249 1.2399 2.3498 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0624 -0.6213 6.0476 -3.5342 0.0564 -0.6158 0.0065 -0.7518 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3227 0.0522 0.3922 0.1029 6.1198 0.2525 0.0281 0.1458 :VZZ001: EFG INSIDE SPHERE 1 = 0.517021 UP TO R = 2.38000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.646719 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.4031 2.187110.0434 0.0107 0.7444 1.4427 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: 1.2991 -0.5904 0.0147 -0.6849 9.9819 -3.1211 0.0002 -2.7267 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.1040 0.0794 2.1724 0.1000 0.0616 0.2127 0.0105 0.2513 :VZZ002: EFG INSIDE SPHERE 2 = -4.181507 UP TO R = 2.11000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 60.000000 :SUM : SUM OF EIGENVALUES = -103.133802940 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 76.9667578125 = 26.1504087664 sum_i Sigma_oo(i)*n(i)/2= 81.7688001143 *n/2= 81.7837830399 :EORB -0.708089710118 ------- FeSe.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.460493325 Ry :2S 001: 2S -59.385436901 Ry :2PP001: 2P* -51.087514063 Ry :2P 001: 2P -50.170103744 Ry :3S 001: 3S -6.057354030 Ry 2.ATOM Se 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 1418.805 0.000 0.000 -1418.805 :1S 002: 1S -918.025134901 Ry :2S 002: 2S -117.290931808 Ry :2PP002: 2P* -105.138495439 Ry :2P 002: 2P -102.069118297 Ry :3S 002: 3S -14.904356652 Ry :3PP002: 3P* -10.749061089 Ry :3P 002: 3P -10.317514539 Ry ------- FeSe.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.823646 0.000000 14883.055633 14888.879279 :RTO002: 2 54.271077 0.000000 39112.288644 39166.559721 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 6.6158704 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0443920 :NTO002: TOTAL CHARGE IN SPHERE 2 = 31.6463210 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 120.00000 119.99730 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 6.6174923 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0450987 :OTO002: TOTAL CHARGE IN SPHERE 2 = 31.6461552 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 120.00000 120.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0007597 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0001521 :DIS : CHARGE DISTANCE ( 0.0007597 for atom 1 spin 1) 0.0004559 :BIG check (qbig,qrms,qtot) 0.253D-03 0.387D-03 0.456D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 8.77633 DISTAN 0.0000532 :CHARG: CLM CHARGE TOTAL 3.20593 DISTAN 0.0001431 :REDuction and DMIX in Broyd: 1.0991 0.2000 :INFO : Dynamic rescale 0.495D+01 :INFO : Number of Memory Steps 8 Skipping 456 :INFO : Reduction 0.9749 Expected 0.0805 Next 0.0711 All 0.9979 :INFO : Bounds 0.928D-01 0.200D+00 0.141D+01 0.928D-01 :DIRM : MEMORY 8/8 RESCALE 4.951 RED 0.975 PRED 0.080 NEXT 0.071 :INFO : DMIXM and Projections 0.928D-01 0.711D-01 :DIRP : |BROYD|= 0.130D-03 |PRATT|= 0.141D-03 ANGLE= 49.5 DEGREES :DIRB : |BROYD|= 0.243D-03 |PRATT|= 0.800D-03 ANGLE= 66.8 DEGREES MSEC1 MIXING SCHEME WITH 0.093 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 6.6175113 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0450806 :CTO002: TOTAL CHARGE IN SPHERE 2 = 31.6461638 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 120.00000 120.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14812.662215 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 370.451 0.000 0.000 370.451 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 370.451 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 370.451000000 partial forces ------- FeSe.scf0 -------- --------- :ITE981:981. ITERATION --------- :NATO : 2 INDEPENDEND AND 4 TOTAL ATOMS IN UNITCELL SUBSTANCE: FeSe LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.12881 7.12881 10.43450 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 530.28024 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 80 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.31323E+00 :EFG001: EFG = 0.44959 *10**21 V / m**2 V20 TOT/SRF= 0.38936 -0.05147 V22 TOT/SRF= 0.00000 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 = 0.13068E+00 :EFG002: EFG = -4.15179 *10**21 V / m**2 V20 TOT/SRF= -3.59556 0.01022 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 2.07590 0.00000 0.00000 2.07590 0.00000 0.00000 0.00000 2.07590 0.00000 0.00000 2.07590 0.00000 0.00000 0.00000 -4.15179 0.00000 0.00000 -4.15179 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 1788.990 0.000 0.000 1788.990 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.5510664E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.5510664E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4441804E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4441804E-03 :DEN : DENSITY INTEGRALS = -6223.971183 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.65949 0.65243 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.42727 -0.65949 -0.76778 v5,v5c,v5x 0.17317 0.65243 -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 0.07548 0.75341 -0.67793 v5,v5c,v5x 0.07548 0.75341 -0.67793 ------- FeSe.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5675 E(BOTTOM)= -3.605 E(TOP)= -3.530 LOCAL ORBITAL :E2_0001: E( 2)= 0.2400 E(BOTTOM)= -0.010 E(TOP)= 0.490 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Se :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= 0.3000 APW+lo :E2_0002: E( 2)= -3.1250 E(BOTTOM)= -3.160 E(TOP)= -3.090 LOCAL ORBITAL :E0_0002: E( 0)= -1.0100 E(BOTTOM)= -1.550 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 551LOs: 54 RKM= 7.99 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5711439 -3.5711439 -3.5626723 -3.5626723 -3.5591566 :EIG00006: -3.5572760 -3.1219033 -3.1218436 -3.1213894 -3.1213685 :EIG00011: -3.1209782 -3.1209782 -3.1209301 -3.1209301 -3.1202686 :EIG00016: -3.1202253 -0.6606888 -0.5692718 -0.0391456 0.0781696 :EIG00021: 0.0948484 0.0948484 0.1506295 0.1593337 0.1593337 :EIG00026: 0.2838596 0.2867329 0.3286817 0.3443951 0.3443951 :EIG00031: 0.3777537 0.4275971 0.5278248 0.5278248 0.5881708 :EIG00036: 0.7358948 0.7980005 0.8921140 0.8921140 0.9149916 :EIG00041: 1.2866309 1.3448975 1.3577288 1.3698472 1.3754572 :EIG00046: 1.3789820 1.3789820 1.4300486 1.4677095 1.4677095 :EIG00051: 1.5869409 1.5869409 1.6774121 1.7093426 1.8901995 :EIG00056: 1.9655094 ******************************************************** :KPT : NUMBER OF K-POINTS: 819 ------- FeSe.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00022: 22 0.082143 0.146894 2.00000000 :BAN00023: 23 0.100523 0.157942 2.00000000 :BAN00024: 24 0.121289 0.179329 2.00000000 :BAN00025: 25 0.156621 0.240117 2.00000000 :BAN00026: 26 0.201470 0.287656 2.00000000 :BAN00027: 27 0.222482 0.300130 2.00000000 :BAN00028: 28 0.224652 0.328682 2.00000000 :BAN00029: 29 0.268332 0.358327 1.92535964 :BAN00030: 30 0.268332 0.358327 1.86084992 :BAN00031: 31 0.305807 0.453945 0.11785044 :BAN00032: 32 0.306072 0.455178 0.09594000 :BAN00033: 33 0.392460 0.527825 0.00000000 :BAN00034: 34 0.392460 0.527825 0.00000000 :BAN00035: 35 0.588171 0.851678 0.00000000 :BAN00036: 36 0.695040 0.862295 0.00000000 :BAN00037: 37 0.771329 0.970639 0.00000000 Energy to separate low and high energystates: -0.08915 :NLDA : NUMBER OF ELECTRONS = 60.000 :FLDA : F E R M I - ENERGY = 0.82899 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 60.000 :FER : F E R M I - ENERGY = 0.42220 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.045355 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3851 6.4397 6.1763 0.0345 2.1286 4.3111 0.0000 1.3616 1.2249 1.2399 2.3498 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0624 -0.6213 6.0476 -3.5342 0.0564 -0.6158 0.0065 -0.7518 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3227 0.0522 0.3922 0.1029 6.1198 0.2525 0.0281 0.1458 :VZZ001: EFG INSIDE SPHERE 1 = 0.517204 UP TO R = 2.38000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.646702 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.4031 2.187110.0434 0.0107 0.7444 1.4427 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: 1.2991 -0.5904 0.0147 -0.6849 9.9819 -3.1211 0.0002 -2.7267 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.1040 0.0794 2.1724 0.1000 0.0615 0.2127 0.0105 0.2513 :VZZ002: EFG INSIDE SPHERE 2 = -4.181203 UP TO R = 2.11000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 60.000000 :SUM : SUM OF EIGENVALUES = -103.133771812 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 76.9667578125 = 26.1504087664 sum_i Sigma_oo(i)*n(i)/2= 81.7688001143 *n/2= 81.7837830399 :EORB -0.708089710118 ------- FeSe.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.460506970 Ry :2S 001: 2S -59.385448090 Ry :2PP001: 2P* -51.087525658 Ry :2P 001: 2P -50.170115301 Ry :3S 001: 3S -6.057359679 Ry 2.ATOM Se 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 1418.649 0.000 0.000 -1418.649 :1S 002: 1S -918.025134608 Ry :2S 002: 2S -117.290930681 Ry :2PP002: 2P* -105.138494531 Ry :2P 002: 2P -102.069117358 Ry :3S 002: 3S -14.904352166 Ry :3PP002: 3P* -10.749056618 Ry :3P 002: 3P -10.317510016 Ry ------- FeSe.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.823641 0.000000 14883.055602 14888.879242 :RTO002: 2 54.270980 0.000000 39112.288791 39166.559771 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 6.6158444 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0444221 :NTO002: TOTAL CHARGE IN SPHERE 2 = 31.6463040 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 120.00000 119.99730 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 6.6175113 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0450806 :OTO002: TOTAL CHARGE IN SPHERE 2 = 31.6461638 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 120.00000 120.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0007179 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0001300 :DIS : CHARGE DISTANCE ( 0.0007179 for atom 1 spin 1) 0.0004239 :BIG check (qbig,qrms,qtot) 0.239D-03 0.365D-03 0.424D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 8.77636 DISTAN 0.0000500 :CHARG: CLM CHARGE TOTAL 3.20593 DISTAN 0.0001353 :REDuction and DMIX in Broyd: 1.0992 0.2000 :INFO : Dynamic rescale 0.504D+01 :INFO : Number of Memory Steps 8 Skipping 457 :INFO : Reduction 0.9435 Expected 0.0711 Next 0.3426 All 0.9455 :INFO : Bounds 0.982D-01 0.200D+00 0.292D+00 0.982D-01 :DIRM : MEMORY 8/8 RESCALE 5.042 RED 0.943 PRED 0.071 NEXT 0.343 :INFO : DMIXM and Projections 0.982D-01 0.343D+00 :DIRP : |BROYD|= 0.116D-02 |PRATT|= 0.143D-03 ANGLE= 77.5 DEGREES :DIRB : |BROYD|= 0.255D-02 |PRATT|= 0.800D-03 ANGLE= 51.8 DEGREES MSEC1 MIXING SCHEME WITH 0.098 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 6.6177485 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0449288 :CTO002: TOTAL CHARGE IN SPHERE 2 = 31.6461969 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 120.00000 120.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14812.662222 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 370.341 0.000 0.000 370.341 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 0.000 370.341 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 370.341000000 partial forces ------- FeSe.scf0 -------- --------- :ITE982:982. ITERATION --------- :NATO : 2 INDEPENDEND AND 4 TOTAL ATOMS IN UNITCELL SUBSTANCE: FeSe LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.12881 7.12881 10.43450 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 530.28024 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 80 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.31325E+00 :EFG001: EFG = 0.44746 *10**21 V / m**2 V20 TOT/SRF= 0.38752 -0.05152 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.22373 0.00000 0.00000 -0.22373 0.00000 0.00000 0.00000 -0.22373 0.00000 0.00000 -0.22373 0.00000 0.00000 0.00000 0.44746 0.00000 0.00000 0.44746 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 Se VCOUL-ZERO = 0.13069E+00 :EFG002: EFG = -4.19255 *10**21 V / m**2 V20 TOT/SRF= -3.63085 0.01015 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 2.09627 0.00000 0.00000 2.09627 0.00000 0.00000 0.00000 2.09627 0.00000 0.00000 2.09627 0.00000 0.00000 0.00000 -4.19255 0.00000 0.00000 -4.19255 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 1787.448 0.000 0.000 1787.448 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.5508491E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.5508491E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4439972E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4439972E-03 :DEN : DENSITY INTEGRALS = -6223.964166 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.65959 0.65241 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.42736 -0.65959 -0.76777 v5,v5c,v5x 0.17317 0.65241 -0.47924 :VZERY:v0,v0c,v0x -0.69293 0.00000 -0.69293 v5,v5c,v5x -0.69293 0.00000 -0.69293 :VZERX:v0,v0c,v0x 0.07550 0.75341 -0.67792 v5,v5c,v5x 0.07550 0.75341 -0.67792 ------- FeSe.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5675 E(BOTTOM)= -3.605 E(TOP)= -3.530 LOCAL ORBITAL :E2_0001: E( 2)= 0.2350 E(BOTTOM)= -0.010 E(TOP)= 0.480 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Se :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= 0.3000 APW+lo :E2_0002: E( 2)= -3.1250 E(BOTTOM)= -3.160 E(TOP)= -3.090 LOCAL ORBITAL :E0_0002: E( 0)= -1.0100 E(BOTTOM)= -1.550 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 551LOs: 54 RKM= 7.99 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5712863 -3.5712863 -3.5628159 -3.5628159 -3.5592750 :EIG00006: -3.5573946 -3.1218997 -3.1218402 -3.1213862 -3.1213651 :EIG00011: -3.1209644 -3.1209644 -3.1209166 -3.1209166 -3.1202503 :EIG00016: -3.1202070 -0.6606777 -0.5692744 -0.0391636 0.0781131 :EIG00021: 0.0948020 0.0948020 0.1505275 0.1593178 0.1593178 :EIG00026: 0.2837700 0.2866539 0.3285557 0.3443155 0.3443155 :EIG00031: 0.3776268 0.4275820 0.5277955 0.5277955 0.5881746 :EIG00036: 0.7359148 0.7980117 0.8921028 0.8921028 0.9149885 :EIG00041: 1.2867614 1.3448875 1.3577997 1.3700123 1.3755082 :EIG00046: 1.3789956 1.3789956 1.4300614 1.4677978 1.4677978 :EIG00051: 1.5871099 1.5871099 1.6773966 1.7094451 1.8902518 :EIG00056: 1.9661762 ******************************************************** :KPT : NUMBER OF K-POINTS: 819 ------- FeSe.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00022: 22 0.082101 0.146873 2.00000000 :BAN00023: 23 0.100475 0.157841 2.00000000 :BAN00024: 24 0.121244 0.179306 2.00000000 :BAN00025: 25 0.156520 0.240015 2.00000000 :BAN00026: 26 0.201381 0.287565 2.00000000 :BAN00027: 27 0.222409 0.300062 2.00000000 :BAN00028: 28 0.224584 0.328556 2.00000000 :BAN00029: 29 0.268233 0.358256 1.92530454 :BAN00030: 30 0.268233 0.358256 1.86093600 :BAN00031: 31 0.305703 0.453897 0.11783967 :BAN00032: 32 0.305968 0.455130 0.09592024 :BAN00033: 33 0.392359 0.527796 0.00000000 :BAN00034: 34 0.392359 0.527796 0.00000000 :BAN00035: 35 0.588175 0.851686 0.00000000 :BAN00036: 36 0.695042 0.862303 0.00000000 :BAN00037: 37 0.771333 0.970666 0.00000000 Energy to separate low and high energystates: -0.08916 :NLDA : NUMBER OF ELECTRONS = 60.000 :FLDA : F E R M I - ENERGY = 0.82890 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 60.000 :FER : F E R M I - ENERGY = 0.42212 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.045835 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3851 6.4397 6.1768 0.0345 2.1286 4.3111 0.0000 1.3617 1.2251 1.2400 2.3500 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0624 -0.6213 6.0476 -3.5344 0.0564 -0.6157 0.0065 -0.7518 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3227 0.0522 0.3921 0.1029 6.1203 0.2524 0.0281 0.1457 :VZZ001: EFG INSIDE SPHERE 1 = 0.523162 UP TO R = 2.38000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.646479 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.4031 2.186910.0434 0.0107 0.7443 1.4426 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: 1.2991 -0.5904 0.0147 -0.6849 9.9819 -3.1211 0.0002 -2.7265 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.1040 0.0794 2.1722 0.0999 0.0615 0.2126 0.0105 0.2512 :VZZ002: EFG INSIDE SPHERE 2 = -4.176535 UP TO R = 2.11000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 60.000000 :SUM : SUM OF EIGENVALUES = -103.136594594 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 76.9667578125 = 26.1504087664 sum_i Sigma_oo(i)*n(i)/2= 81.7688001143 *n/2= 81.7837830399 :EORB -0.708089710118 ------- FeSe.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.460681228 Ry :2S 001: 2S -59.385637115 Ry :2PP001: 2P* -51.087713930 Ry :2P 001: 2P -50.170303624 Ry :3S 001: 3S -6.057500944 Ry 2.ATOM Se 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 1417.807 0.000 0.000 -1417.807 :1S 002: 1S -918.025158796 Ry :2S 002: 2S -117.290941069 Ry :2PP002: 2P* -105.138507307 Ry :2P 002: 2P -102.069129804 Ry :3S 002: 3S -14.904341294 Ry :3PP002: 3P* -10.749045879 Ry :3P 002: 3P -10.317498988 Ry ------- FeSe.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.823747 0.000000 14883.055798 14888.879545 :RTO002: 2 54.271014 0.000000 39112.289309 39166.560323 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 6.6153300 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0449015 :NTO002: TOTAL CHARGE IN SPHERE 2 = 31.6460819 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 120.00000 119.99730 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 6.6177485 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0449288 :OTO002: TOTAL CHARGE IN SPHERE 2 = 31.6461969 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 120.00000 120.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0001613 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0001078 :DIS : CHARGE DISTANCE ( 0.0001613 for atom 1 spin 1) 0.0001346 :BIG check (qbig,qrms,qtot) 0.538D-04 0.970D-04 0.135D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 8.77642 DISTAN 0.0000578 :CHARG: CLM CHARGE TOTAL 3.20593 DISTAN 0.0000383 :REDuction and DMIX in Broyd: 1.0997 0.2000 :INFO : Dynamic rescale 0.444D+01 :INFO : Number of Memory Steps 8 Skipping 458 :INFO : Reduction 0.8407 Expected 0.3426 Next 0.7918 All 0.3336 :INFO : Bounds 0.200D+00 0.200D+00 0.126D+00 0.126D+00 :DIRM : MEMORY 8/8 RESCALE 4.438 RED 0.841 PRED 0.343 NEXT 0.792 :INFO : DMIXM and Projections 0.126D+00 0.792D+00 :DIRP : |BROYD|= 0.380D-03 |PRATT|= 0.186D-03 ANGLE= 24.1 DEGREES :DIRB : |BROYD|= 0.900D-03 |PRATT|= 0.342D-03 ANGLE= 37.0 DEGREES MSEC1 MIXING SCHEME WITH 0.126 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 6.6178626 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0448806 :CTO002: TOTAL CHARGE IN SPHERE 2 = 31.6461881 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 120.00000 120.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14812.662420 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 369.641 0.000 0.000 369.641 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 369.641 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 369.641000000 partial forces ------- FeSe.scf0 -------- --------- :ITE983:983. ITERATION --------- :NATO : 2 INDEPENDEND AND 4 TOTAL ATOMS IN UNITCELL SUBSTANCE: FeSe LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.12881 7.12881 10.43450 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 530.28024 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 80 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.31323E+00 :EFG001: EFG = 0.44728 *10**21 V / m**2 V20 TOT/SRF= 0.38736 -0.05156 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.22364 0.00000 0.00000 -0.22364 0.00000 0.00000 0.00000 -0.22364 0.00000 0.00000 -0.22364 0.00000 0.00000 0.00000 0.44728 0.00000 0.00000 0.44728 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 Se VCOUL-ZERO = 0.13070E+00 :EFG002: EFG = -4.18396 *10**21 V / m**2 V20 TOT/SRF= -3.62342 0.01019 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 2.09198 0.00000 0.00000 2.09198 0.00000 0.00000 0.00000 2.09198 0.00000 0.00000 2.09198 0.00000 0.00000 0.00000 -4.18396 0.00000 0.00000 -4.18396 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 1788.326 0.000 0.000 1788.326 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.5506143E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.5506143E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4441285E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4441285E-03 :DEN : DENSITY INTEGRALS = -6223.965336 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.65964 0.65245 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.42743 -0.65964 -0.76778 v5,v5c,v5x 0.17320 0.65245 -0.47925 :VZERY:v0,v0c,v0x -0.69294 0.00000 -0.69294 v5,v5c,v5x -0.69294 0.00000 -0.69294 :VZERX:v0,v0c,v0x 0.07550 0.75342 -0.67792 v5,v5c,v5x 0.07550 0.75342 -0.67792 ------- FeSe.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5675 E(BOTTOM)= -3.605 E(TOP)= -3.530 LOCAL ORBITAL :E2_0001: E( 2)= 0.2350 E(BOTTOM)= -0.010 E(TOP)= 0.480 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Se :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= 0.3000 APW+lo :E2_0002: E( 2)= -3.1250 E(BOTTOM)= -3.160 E(TOP)= -3.090 LOCAL ORBITAL :E0_0002: E( 0)= -1.0100 E(BOTTOM)= -1.550 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 551LOs: 54 RKM= 7.99 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5712771 -3.5712771 -3.5628064 -3.5628064 -3.5592699 :EIG00006: -3.5573895 -3.1218947 -3.1218351 -3.1213812 -3.1213601 :EIG00011: -3.1209630 -3.1209630 -3.1209152 -3.1209152 -3.1202500 :EIG00016: -3.1202067 -0.6606770 -0.5692732 -0.0391620 0.0781121 :EIG00021: 0.0948031 0.0948031 0.1505271 0.1593205 0.1593205 :EIG00026: 0.2837738 0.2866606 0.3285603 0.3443195 0.3443195 :EIG00031: 0.3776341 0.4275934 0.5278052 0.5278052 0.5881765 :EIG00036: 0.7359178 0.7980193 0.8921052 0.8921052 0.9149954 :EIG00041: 1.2867731 1.3449034 1.3578060 1.3700244 1.3755186 :EIG00046: 1.3789929 1.3789929 1.4300649 1.4678116 1.4678116 :EIG00051: 1.5871236 1.5871236 1.6774081 1.7094474 1.8902566 :EIG00056: 1.9661857 ******************************************************** :KPT : NUMBER OF K-POINTS: 819 ------- FeSe.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00022: 22 0.082103 0.146877 2.00000000 :BAN00023: 23 0.100477 0.157841 2.00000000 :BAN00024: 24 0.121245 0.179306 2.00000000 :BAN00025: 25 0.156520 0.240017 2.00000000 :BAN00026: 26 0.201383 0.287569 2.00000000 :BAN00027: 27 0.222408 0.300071 2.00000000 :BAN00028: 28 0.224583 0.328560 2.00000000 :BAN00029: 29 0.268235 0.358259 1.92530352 :BAN00030: 30 0.268235 0.358259 1.86093977 :BAN00031: 31 0.305706 0.453904 0.11782651 :BAN00032: 32 0.305971 0.455138 0.09591289 :BAN00033: 33 0.392366 0.527805 0.00000000 :BAN00034: 34 0.392366 0.527805 0.00000000 :BAN00035: 35 0.588176 0.851686 0.00000000 :BAN00036: 36 0.695051 0.862313 0.00000000 :BAN00037: 37 0.771345 0.970672 0.00000000 Energy to separate low and high energystates: -0.08916 :NLDA : NUMBER OF ELECTRONS = 60.000 :FLDA : F E R M I - ENERGY = 0.82891 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 60.000 :FER : F E R M I - ENERGY = 0.42229 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.045198 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3851 6.4397 6.1761 0.0345 2.1287 4.3110 0.0000 1.3587 1.2227 1.2418 2.3528 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0624 -0.6213 6.0476 -3.5344 0.0564 -0.6157 0.0065 -0.7518 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3227 0.0525 0.3921 0.1027 6.1197 0.2527 0.0281 0.1457 :VZZ001: EFG INSIDE SPHERE 1 = 0.538319 UP TO R = 2.38000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.647391 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.4031 2.187910.0433 0.0107 0.7446 1.4433 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: 1.2991 -0.5904 0.0147 -0.6849 9.9819 -3.1211 0.0002 -2.7265 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.1041 0.0798 2.1732 0.0999 0.0614 0.2127 0.0104 0.2512 :VZZ002: EFG INSIDE SPHERE 2 = -4.150778 UP TO R = 2.11000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 60.000000 :SUM : SUM OF EIGENVALUES = -103.132540979 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 76.9443534472 = 26.148519632 sum_i Sigma_oo(i)*n(i)/2= 81.7571772327 *n/2= 81.7592449745 :EORB -0.707776061958 ------- FeSe.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.460642009 Ry :2S 001: 2S -59.385599403 Ry :2PP001: 2P* -51.087675572 Ry :2P 001: 2P -50.170265331 Ry :3S 001: 3S -6.057491114 Ry 2.ATOM Se 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 1418.215 0.000 0.000 -1418.215 :1S 002: 1S -918.025151862 Ry :2S 002: 2S -117.290936908 Ry :2PP002: 2P* -105.138502748 Ry :2P 002: 2P -102.069125301 Ry :3S 002: 3S -14.904338817 Ry :3PP002: 3P* -10.749043345 Ry :3P 002: 3P -10.317496447 Ry ------- FeSe.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.823968 0.000000 14883.055381 14888.879349 :RTO002: 2 54.272062 0.000000 39112.289278 39166.561340 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 6.6147803 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0442651 :NTO002: TOTAL CHARGE IN SPHERE 2 = 31.6469931 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 120.00000 119.99730 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 6.6178626 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0448806 :OTO002: TOTAL CHARGE IN SPHERE 2 = 31.6461881 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 120.00000 120.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0012217 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0007225 :DIS : CHARGE DISTANCE ( 0.0012217 for atom 1 spin 1) 0.0009721 :BIG check (qbig,qrms,qtot) 0.407D-03 0.710D-03 0.972D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 8.77640 DISTAN 0.0001788 :CHARG: CLM CHARGE TOTAL 3.20593 DISTAN 0.0002832 :REDuction and DMIX in Broyd: 1.0981 0.2000 :INFO : Dynamic rescale 0.435D+01 :INFO : Number of Memory Steps 8 Skipping 459 :INFO : Reduction 5.6638 Expected 0.7918 Next 0.1240 All 6.4487 :INFO : Bounds 0.631D-01 0.200D+00 0.806D+00 0.631D-01 :DIRM : MEMORY 8/8 RESCALE 4.352 RED 5.664 PRED 0.792 NEXT 0.124 :INFO : DMIXM and Projections 0.631D-01 0.124D+00 :DIRP : |BROYD|= 0.191D-03 |PRATT|= 0.283D-03 ANGLE= 87.7 DEGREES :DIRB : |BROYD|= 0.501D-03 |PRATT|= 0.110D-02 ANGLE= 129.5 DEGREES MSEC1 MIXING SCHEME WITH 0.063 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 6.6177971 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0449115 :CTO002: TOTAL CHARGE IN SPHERE 2 = 31.6461900 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 120.00000 120.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14812.658277 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 370.111 0.000 0.000 370.111 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 370.111 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 370.111000000 partial forces ------- FeSe.scf0 -------- --------- :ITE984:984. ITERATION --------- :NATO : 2 INDEPENDEND AND 4 TOTAL ATOMS IN UNITCELL SUBSTANCE: FeSe LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.12881 7.12881 10.43450 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 530.28024 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 80 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.31324E+00 :EFG001: EFG = 0.44774 *10**21 V / m**2 V20 TOT/SRF= 0.38776 -0.05154 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.22387 0.00000 0.00000 -0.22387 0.00000 0.00000 0.00000 -0.22387 0.00000 0.00000 -0.22387 0.00000 0.00000 0.00000 0.44774 0.00000 0.00000 0.44774 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 Se VCOUL-ZERO = 0.13069E+00 :EFG002: EFG = -4.18739 *10**21 V / m**2 V20 TOT/SRF= -3.62639 0.01017 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 2.09370 0.00000 0.00000 2.09370 0.00000 0.00000 0.00000 2.09370 0.00000 0.00000 2.09370 0.00000 0.00000 0.00000 -4.18739 0.00000 0.00000 -4.18739 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 1787.829 0.000 0.000 1787.829 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.5507582E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.5507582E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4440701E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4440701E-03 :DEN : DENSITY INTEGRALS = -6223.965078 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.65961 0.65243 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.42739 -0.65961 -0.76778 v5,v5c,v5x 0.17318 0.65243 -0.47924 :VZERY:v0,v0c,v0x -0.69294 0.00000 -0.69294 v5,v5c,v5x -0.69294 0.00000 -0.69294 :VZERX:v0,v0c,v0x 0.07550 0.75342 -0.67792 v5,v5c,v5x 0.07550 0.75342 -0.67792 ------- FeSe.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5675 E(BOTTOM)= -3.605 E(TOP)= -3.530 LOCAL ORBITAL :E2_0001: E( 2)= 0.2350 E(BOTTOM)= -0.010 E(TOP)= 0.480 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Se :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= 0.3000 APW+lo :E2_0002: E( 2)= -3.1250 E(BOTTOM)= -3.160 E(TOP)= -3.090 LOCAL ORBITAL :E0_0002: E( 0)= -1.0100 E(BOTTOM)= -1.550 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 551LOs: 54 RKM= 7.99 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5712750 -3.5712750 -3.5628043 -3.5628043 -3.5592666 :EIG00006: -3.5573863 -3.1218975 -3.1218380 -3.1213840 -3.1213629 :EIG00011: -3.1209642 -3.1209642 -3.1209164 -3.1209164 -3.1202508 :EIG00016: -3.1202075 -0.6606775 -0.5692741 -0.0391622 0.0781158 :EIG00021: 0.0948054 0.0948054 0.1505329 0.1593204 0.1593204 :EIG00026: 0.2837767 0.2866611 0.3285645 0.3443218 0.3443218 :EIG00031: 0.3776368 0.4275875 0.5278022 0.5278022 0.5881759 :EIG00036: 0.7359189 0.7980169 0.8921047 0.8921047 0.9149925 :EIG00041: 1.2867672 1.3448953 1.3578026 1.3700185 1.3755136 :EIG00046: 1.3789957 1.3789957 1.4300632 1.4678043 1.4678043 :EIG00051: 1.5871164 1.5871164 1.6774026 1.7094472 1.8902544 :EIG00056: 1.9661823 ******************************************************** :KPT : NUMBER OF K-POINTS: 819 ------- FeSe.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00022: 22 0.082104 0.146876 2.00000000 :BAN00023: 23 0.100478 0.157846 2.00000000 :BAN00024: 24 0.121248 0.179308 2.00000000 :BAN00025: 25 0.156525 0.240022 2.00000000 :BAN00026: 26 0.201387 0.287572 2.00000000 :BAN00027: 27 0.222413 0.300069 2.00000000 :BAN00028: 28 0.224587 0.328565 2.00000000 :BAN00029: 29 0.268239 0.358261 1.92530825 :BAN00030: 30 0.268239 0.358261 1.86093548 :BAN00031: 31 0.305710 0.453903 0.11783672 :BAN00032: 32 0.305975 0.455137 0.09591955 :BAN00033: 33 0.392367 0.527802 0.00000000 :BAN00034: 34 0.392367 0.527802 0.00000000 :BAN00035: 35 0.588176 0.851687 0.00000000 :BAN00036: 36 0.695048 0.862309 0.00000000 :BAN00037: 37 0.771340 0.970671 0.00000000 Energy to separate low and high energystates: -0.08916 :NLDA : NUMBER OF ELECTRONS = 60.000 :FLDA : F E R M I - ENERGY = 0.82891 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 60.000 :FER : F E R M I - ENERGY = 0.42229 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.045150 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3851 6.4397 6.1761 0.0345 2.1287 4.3110 0.0000 1.3587 1.2227 1.2418 2.3528 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0624 -0.6213 6.0476 -3.5344 0.0564 -0.6157 0.0065 -0.7518 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3227 0.0525 0.3921 0.1027 6.1197 0.2527 0.0281 0.1457 :VZZ001: EFG INSIDE SPHERE 1 = 0.538757 UP TO R = 2.38000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.647416 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.4031 2.187910.0433 0.0107 0.7446 1.4434 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: 1.2991 -0.5904 0.0147 -0.6849 9.9819 -3.1211 0.0002 -2.7265 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.1040 0.0798 2.1732 0.0999 0.0614 0.2127 0.0104 0.2512 :VZZ002: EFG INSIDE SPHERE 2 = -4.150750 UP TO R = 2.11000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 60.000000 :SUM : SUM OF EIGENVALUES = -103.132505594 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 76.9443534472 = 26.148519632 sum_i Sigma_oo(i)*n(i)/2= 81.7571772327 *n/2= 81.7592449745 :EORB -0.707776061958 ------- FeSe.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.460654869 Ry :2S 001: 2S -59.385610946 Ry :2PP001: 2P* -51.087687488 Ry :2P 001: 2P -50.170277211 Ry :3S 001: 3S -6.057489429 Ry 2.ATOM Se 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 1417.983 0.000 0.000 -1417.983 :1S 002: 1S -918.025153770 Ry :2S 002: 2S -117.290937675 Ry :2PP002: 2P* -105.138503630 Ry :2P 002: 2P -102.069126166 Ry :3S 002: 3S -14.904340513 Ry :3PP002: 3P* -10.749045072 Ry :3P 002: 3P -10.317498212 Ry ------- FeSe.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.823868 0.000000 14883.055606 14888.879473 :RTO002: 2 54.271921 0.000000 39112.289234 39166.561155 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 6.6148264 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0442168 :NTO002: TOTAL CHARGE IN SPHERE 2 = 31.6470184 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 120.00000 119.99730 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 6.6177971 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0449115 :OTO002: TOTAL CHARGE IN SPHERE 2 = 31.6461900 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 120.00000 120.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0012931 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0007450 :DIS : CHARGE DISTANCE ( 0.0012931 for atom 1 spin 1) 0.0010190 :BIG check (qbig,qrms,qtot) 0.431D-03 0.746D-03 0.102D-02 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 8.77641 DISTAN 0.0001812 :CHARG: CLM CHARGE TOTAL 3.20593 DISTAN 0.0002910 :REDuction and DMIX in Broyd: 1.0980 0.2000 :INFO : Dynamic rescale 0.426D+01 :INFO : Number of Memory Steps 8 Skipping 460 :INFO : Reduction 1.0205 Expected 0.1240 Next 0.0937 All 1.0268 :INFO : Bounds 0.615D-01 0.200D+00 0.107D+01 0.615D-01 :DIRM : MEMORY 8/8 RESCALE 4.265 RED 1.020 PRED 0.124 NEXT 0.094 :INFO : DMIXM and Projections 0.615D-01 0.937D-01 :DIRP : |BROYD|= 0.478D-03 |PRATT|= 0.274D-03 ANGLE= 80.7 DEGREES :DIRB : |BROYD|= 0.875D-03 |PRATT|= 0.110D-02 ANGLE= 54.6 DEGREES MSEC1 MIXING SCHEME WITH 0.061 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 6.6178535 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0449038 :CTO002: TOTAL CHARGE IN SPHERE 2 = 31.6461694 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 120.00000 120.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14812.658266 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 369.846 0.000 0.000 369.846 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 369.846 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 369.846000000 partial forces ------- FeSe.scf0 -------- --------- :ITE985:985. ITERATION --------- :NATO : 2 INDEPENDEND AND 4 TOTAL ATOMS IN UNITCELL SUBSTANCE: FeSe LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.12881 7.12881 10.43450 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 530.28024 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 80 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.31321E+00 :EFG001: EFG = 0.44504 *10**21 V / m**2 V20 TOT/SRF= 0.38541 -0.05157 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.22252 0.00000 0.00000 -0.22252 0.00000 0.00000 0.00000 -0.22252 0.00000 0.00000 -0.22252 0.00000 0.00000 0.00000 0.44504 0.00000 0.00000 0.44504 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 Se VCOUL-ZERO = 0.13070E+00 :EFG002: EFG = -4.16975 *10**21 V / m**2 V20 TOT/SRF= -3.61111 0.01023 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 2.08487 0.00000 0.00000 2.08487 0.00000 0.00000 0.00000 2.08487 0.00000 0.00000 2.08487 0.00000 0.00000 0.00000 -4.16975 0.00000 0.00000 -4.16975 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 1789.252 0.000 0.000 1789.252 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.5504496E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.5504496E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4441850E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4441850E-03 :DEN : DENSITY INTEGRALS = -6223.965115 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.65965 0.65248 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.42744 -0.65965 -0.76779 v5,v5c,v5x 0.17322 0.65248 -0.47926 :VZERY:v0,v0c,v0x -0.69294 0.00000 -0.69294 v5,v5c,v5x -0.69294 0.00000 -0.69294 :VZERX:v0,v0c,v0x 0.07550 0.75343 -0.67793 v5,v5c,v5x 0.07550 0.75343 -0.67793 ------- FeSe.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5675 E(BOTTOM)= -3.605 E(TOP)= -3.530 LOCAL ORBITAL :E2_0001: E( 2)= 0.2350 E(BOTTOM)= -0.010 E(TOP)= 0.480 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Se :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= 0.3000 APW+lo :E2_0002: E( 2)= -3.1250 E(BOTTOM)= -3.160 E(TOP)= -3.090 LOCAL ORBITAL :E0_0002: E( 0)= -1.0100 E(BOTTOM)= -1.550 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 551LOs: 54 RKM= 7.99 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5712770 -3.5712770 -3.5628061 -3.5628061 -3.5592665 :EIG00006: -3.5573861 -3.1219004 -3.1218408 -3.1213868 -3.1213658 :EIG00011: -3.1209728 -3.1209728 -3.1209250 -3.1209250 -3.1202613 :EIG00016: -3.1202180 -0.6606849 -0.5692809 -0.0391664 0.0781042 :EIG00021: 0.0947982 0.0947982 0.1505207 0.1593154 0.1593154 :EIG00026: 0.2837738 0.2866625 0.3285564 0.3443184 0.3443184 :EIG00031: 0.3776325 0.4275962 0.5278067 0.5278067 0.5881706 :EIG00036: 0.7359121 0.7980195 0.8921009 0.8921009 0.9149944 :EIG00041: 1.2867758 1.3449082 1.3578031 1.3700250 1.3755203 :EIG00046: 1.3789830 1.3789830 1.4300591 1.4678151 1.4678151 :EIG00051: 1.5871278 1.5871278 1.6774130 1.7094429 1.8902551 :EIG00056: 1.9661855 ******************************************************** :KPT : NUMBER OF K-POINTS: 819 ------- FeSe.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00022: 22 0.082099 0.146872 2.00000000 :BAN00023: 23 0.100471 0.157835 2.00000000 :BAN00024: 24 0.121239 0.179300 2.00000000 :BAN00025: 25 0.156514 0.240013 2.00000000 :BAN00026: 26 0.201381 0.287568 2.00000000 :BAN00027: 27 0.222401 0.300074 2.00000000 :BAN00028: 28 0.224577 0.328556 2.00000000 :BAN00029: 29 0.268232 0.358256 1.92530594 :BAN00030: 30 0.268232 0.358256 1.86095049 :BAN00031: 31 0.305705 0.453904 0.11782670 :BAN00032: 32 0.305970 0.455138 0.09591687 :BAN00033: 33 0.392366 0.527807 0.00000000 :BAN00034: 34 0.392366 0.527807 0.00000000 :BAN00035: 35 0.588171 0.851679 0.00000000 :BAN00036: 36 0.695053 0.862316 0.00000000 :BAN00037: 37 0.771347 0.970670 0.00000000 Energy to separate low and high energystates: -0.08917 :NLDA : NUMBER OF ELECTRONS = 60.000 :FLDA : F E R M I - ENERGY = 0.82891 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 60.000 :FER : F E R M I - ENERGY = 0.42229 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.045208 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3851 6.4397 6.1761 0.0345 2.1287 4.3110 0.0000 1.3587 1.2227 1.2418 2.3528 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0624 -0.6213 6.0476 -3.5344 0.0564 -0.6157 0.0065 -0.7518 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3227 0.0525 0.3921 0.1027 6.1197 0.2527 0.0281 0.1457 :VZZ001: EFG INSIDE SPHERE 1 = 0.539266 UP TO R = 2.38000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.647388 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.4031 2.187910.0433 0.0107 0.7446 1.4433 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: 1.2991 -0.5904 0.0147 -0.6849 9.9819 -3.1211 0.0002 -2.7265 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.1041 0.0798 2.1732 0.0999 0.0614 0.2127 0.0104 0.2512 :VZZ002: EFG INSIDE SPHERE 2 = -4.151295 UP TO R = 2.11000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 60.000000 :SUM : SUM OF EIGENVALUES = -103.132814833 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 76.9443534472 = 26.148519632 sum_i Sigma_oo(i)*n(i)/2= 81.7571772327 *n/2= 81.7592449745 :EORB -0.707776061958 ------- FeSe.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.460627534 Ry :2S 001: 2S -59.385587317 Ry :2PP001: 2P* -51.087662982 Ry :2P 001: 2P -50.170252788 Ry :3S 001: 3S -6.057488925 Ry 2.ATOM Se 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 1418.676 0.000 0.000 -1418.676 :1S 002: 1S -918.025152276 Ry :2S 002: 2S -117.290942125 Ry :2PP002: 2P* -105.138507231 Ry :2P 002: 2P -102.069129885 Ry :3S 002: 3S -14.904347511 Ry :3PP002: 3P* -10.749051949 Ry :3P 002: 3P -10.317505055 Ry ------- FeSe.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.824066 0.000000 14883.055392 14888.879459 :RTO002: 2 54.272348 0.000000 39112.289272 39166.561620 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 6.6147655 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0442752 :NTO002: TOTAL CHARGE IN SPHERE 2 = 31.6469904 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 120.00000 119.99730 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 6.6178535 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0449038 :OTO002: TOTAL CHARGE IN SPHERE 2 = 31.6461694 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 120.00000 120.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0011739 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0007343 :DIS : CHARGE DISTANCE ( 0.0011739 for atom 1 spin 1) 0.0009541 :BIG check (qbig,qrms,qtot) 0.391D-03 0.692D-03 0.954D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 8.77631 DISTAN 0.0001758 :CHARG: CLM CHARGE TOTAL 3.20593 DISTAN 0.0002763 :REDuction and DMIX in Broyd: 1.0981 0.2000 :INFO : Dynamic rescale 0.417D+01 :INFO : Number of Memory Steps 8 Skipping 461 :INFO : Reduction 0.9599 Expected 0.0937 Next 0.0734 All 0.9506 :INFO : Bounds 0.647D-01 0.200D+00 0.136D+01 0.647D-01 :DIRM : MEMORY 8/8 RESCALE 4.170 RED 0.960 PRED 0.094 NEXT 0.073 :INFO : DMIXM and Projections 0.647D-01 0.734D-01 :DIRP : |BROYD|= 0.374D-03 |PRATT|= 0.273D-03 ANGLE= 80.7 DEGREES :DIRB : |BROYD|= 0.796D-03 |PRATT|= 0.109D-02 ANGLE= 69.0 DEGREES MSEC1 MIXING SCHEME WITH 0.065 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 6.6178379 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0449390 :CTO002: TOTAL CHARGE IN SPHERE 2 = 31.6461420 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 120.00000 120.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14812.658279 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 370.576 0.000 0.000 370.576 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 370.576 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 370.576000000 partial forces ------- FeSe.scf0 -------- --------- :ITE986:986. ITERATION --------- :NATO : 2 INDEPENDEND AND 4 TOTAL ATOMS IN UNITCELL SUBSTANCE: FeSe LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.12881 7.12881 10.43450 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 530.28024 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 80 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.31319E+00 :EFG001: EFG = 0.44123 *10**21 V / m**2 V20 TOT/SRF= 0.38212 -0.05158 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.22062 0.00000 0.00000 -0.22062 0.00000 0.00000 0.00000 -0.22062 0.00000 0.00000 -0.22062 0.00000 0.00000 0.00000 0.44123 0.00000 0.00000 0.44123 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 Se VCOUL-ZERO = 0.13069E+00 :EFG002: EFG = -4.15398 *10**21 V / m**2 V20 TOT/SRF= -3.59745 0.01028 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 2.07699 0.00000 0.00000 2.07699 0.00000 0.00000 0.00000 2.07699 0.00000 0.00000 2.07699 0.00000 0.00000 0.00000 -4.15398 0.00000 0.00000 -4.15398 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 1789.924 0.000 0.000 1789.924 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.5502067E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.5502067E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4442236E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4442236E-03 :DEN : DENSITY INTEGRALS = -6223.964358 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.65964 0.65251 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.42744 -0.65964 -0.76779 v5,v5c,v5x 0.17324 0.65251 -0.47927 :VZERY:v0,v0c,v0x -0.69293 0.00000 -0.69293 v5,v5c,v5x -0.69293 0.00000 -0.69293 :VZERX:v0,v0c,v0x 0.07549 0.75343 -0.67793 v5,v5c,v5x 0.07549 0.75343 -0.67793 ------- FeSe.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5675 E(BOTTOM)= -3.605 E(TOP)= -3.530 LOCAL ORBITAL :E2_0001: E( 2)= 0.2350 E(BOTTOM)= -0.010 E(TOP)= 0.480 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Se :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= 0.3000 APW+lo :E2_0002: E( 2)= -3.1250 E(BOTTOM)= -3.160 E(TOP)= -3.090 LOCAL ORBITAL :E0_0002: E( 0)= -1.0100 E(BOTTOM)= -1.550 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 551LOs: 54 RKM= 7.99 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5712819 -3.5712819 -3.5628110 -3.5628110 -3.5592648 :EIG00006: -3.5573844 -3.1219110 -3.1218515 -3.1213974 -3.1213764 :EIG00011: -3.1209879 -3.1209879 -3.1209401 -3.1209401 -3.1202779 :EIG00016: -3.1202346 -0.6606950 -0.5692913 -0.0391729 0.0780933 :EIG00021: 0.0947915 0.0947915 0.1505111 0.1593084 0.1593084 :EIG00026: 0.2837716 0.2866618 0.3285476 0.3443150 0.3443150 :EIG00031: 0.3776264 0.4275957 0.5278052 0.5278052 0.5881637 :EIG00036: 0.7359037 0.7980179 0.8920947 0.8920947 0.9149918 :EIG00041: 1.2867748 1.3449112 1.3577978 1.3700228 1.3755201 :EIG00046: 1.3789725 1.3789725 1.4300517 1.4678162 1.4678162 :EIG00051: 1.5871294 1.5871294 1.6774184 1.7094366 1.8902527 :EIG00056: 1.9661824 ******************************************************** :KPT : NUMBER OF K-POINTS: 819 ------- FeSe.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00022: 22 0.082093 0.146864 2.00000000 :BAN00023: 23 0.100463 0.157825 2.00000000 :BAN00024: 24 0.121231 0.179292 2.00000000 :BAN00025: 25 0.156504 0.240006 2.00000000 :BAN00026: 26 0.201376 0.287566 2.00000000 :BAN00027: 27 0.222392 0.300074 2.00000000 :BAN00028: 28 0.224570 0.328548 2.00000000 :BAN00029: 29 0.268228 0.358251 1.92530248 :BAN00030: 30 0.268228 0.358251 1.86095362 :BAN00031: 31 0.305701 0.453900 0.11782417 :BAN00032: 32 0.305966 0.455135 0.09591974 :BAN00033: 33 0.392363 0.527805 0.00000000 :BAN00034: 34 0.392363 0.527805 0.00000000 :BAN00035: 35 0.588164 0.851670 0.00000000 :BAN00036: 36 0.695053 0.862315 0.00000000 :BAN00037: 37 0.771347 0.970665 0.00000000 Energy to separate low and high energystates: -0.08917 :NLDA : NUMBER OF ELECTRONS = 60.000 :FLDA : F E R M I - ENERGY = 0.82890 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 60.000 :FER : F E R M I - ENERGY = 0.42228 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.045220 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3851 6.4397 6.1761 0.0345 2.1287 4.3111 0.0000 1.3587 1.2228 1.2418 2.3528 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0625 -0.6213 6.0476 -3.5344 0.0564 -0.6158 0.0065 -0.7518 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3227 0.0525 0.3921 0.1027 6.1197 0.2527 0.0281 0.1457 :VZZ001: EFG INSIDE SPHERE 1 = 0.541277 UP TO R = 2.38000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.647389 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.4031 2.187910.0433 0.0107 0.7445 1.4433 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: 1.2991 -0.5904 0.0147 -0.6849 9.9819 -3.1211 0.0002 -2.7265 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.1041 0.0798 2.1732 0.0999 0.0614 0.2127 0.0104 0.2512 :VZZ002: EFG INSIDE SPHERE 2 = -4.151934 UP TO R = 2.11000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 60.000000 :SUM : SUM OF EIGENVALUES = -103.133308891 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 76.9443534472 = 26.148519632 sum_i Sigma_oo(i)*n(i)/2= 81.7571772327 *n/2= 81.7592449745 :EORB -0.707776061958 ------- FeSe.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.460618279 Ry :2S 001: 2S -59.385583856 Ry :2PP001: 2P* -51.087658682 Ry :2P 001: 2P -50.170248563 Ry :3S 001: 3S -6.057491135 Ry 2.ATOM Se 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 1418.961 0.000 0.000 -1418.961 :1S 002: 1S -918.025154556 Ry :2S 002: 2S -117.290950848 Ry :2PP002: 2P* -105.138514952 Ry :2P 002: 2P -102.069137746 Ry :3S 002: 3S -14.904361449 Ry :3PP002: 3P* -10.749065770 Ry :3P 002: 3P -10.317518891 Ry ------- FeSe.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.824139 0.000000 14883.055622 14888.879761 :RTO002: 2 54.272684 0.000000 39112.289224 39166.561908 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 6.6147399 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0442868 :NTO002: TOTAL CHARGE IN SPHERE 2 = 31.6469916 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 120.00000 119.99730 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 6.6178379 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0449390 :OTO002: TOTAL CHARGE IN SPHERE 2 = 31.6461420 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 120.00000 120.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0011621 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0007570 :DIS : CHARGE DISTANCE ( 0.0011621 for atom 1 spin 1) 0.0009596 :BIG check (qbig,qrms,qtot) 0.387D-03 0.693D-03 0.960D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 8.77616 DISTAN 0.0001741 :CHARG: CLM CHARGE TOTAL 3.20593 DISTAN 0.0002690 :REDuction and DMIX in Broyd: 1.0981 0.2000 :INFO : Dynamic rescale 0.408D+01 :INFO : Number of Memory Steps 8 Skipping 462 :INFO : Reduction 0.9819 Expected 0.0734 Next 0.0444 All 0.9747 :INFO : Bounds 0.664D-01 0.200D+00 0.225D+01 0.664D-01 :DIRM : MEMORY 8/8 RESCALE 4.079 RED 0.982 PRED 0.073 NEXT 0.044 :INFO : DMIXM and Projections 0.664D-01 0.444D-01 :DIRP : |BROYD|= 0.322D-03 |PRATT|= 0.271D-03 ANGLE= 84.3 DEGREES :DIRB : |BROYD|= 0.887D-03 |PRATT|= 0.109D-02 ANGLE= 50.9 DEGREES MSEC1 MIXING SCHEME WITH 0.066 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 6.6178886 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0449207 :CTO002: TOTAL CHARGE IN SPHERE 2 = 31.6461349 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 120.00000 120.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14812.658283 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 370.963 0.000 0.000 370.963 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 0.000 370.963 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 370.963000000 partial forces ------- FeSe.scf0 -------- --------- :ITE987:987. ITERATION --------- :NATO : 2 INDEPENDEND AND 4 TOTAL ATOMS IN UNITCELL SUBSTANCE: FeSe LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.12881 7.12881 10.43450 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 530.28024 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 80 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.31320E+00 :EFG001: EFG = 0.43945 *10**21 V / m**2 V20 TOT/SRF= 0.38058 -0.05157 V22 TOT/SRF= 0.00000 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 0.43945 0.00000 0.00000 0.43945 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 Se VCOUL-ZERO = 0.13069E+00 :EFG002: EFG = -4.15804 *10**21 V / m**2 V20 TOT/SRF= -3.60097 0.01027 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 2.07902 0.00000 0.00000 2.07902 0.00000 0.00000 0.00000 2.07902 0.00000 0.00000 2.07902 0.00000 0.00000 0.00000 -4.15804 0.00000 0.00000 -4.15804 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 1788.819 0.000 0.000 1788.819 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.5500188E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.5500188E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4441943E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4441943E-03 :DEN : DENSITY INTEGRALS = -6223.964542 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.65965 0.65250 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.42744 -0.65965 -0.76780 v5,v5c,v5x 0.17323 0.65250 -0.47927 :VZERY:v0,v0c,v0x -0.69294 0.00000 -0.69294 v5,v5c,v5x -0.69294 0.00000 -0.69294 :VZERX:v0,v0c,v0x 0.07550 0.75344 -0.67794 v5,v5c,v5x 0.07550 0.75344 -0.67794 ------- FeSe.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5675 E(BOTTOM)= -3.605 E(TOP)= -3.530 LOCAL ORBITAL :E2_0001: E( 2)= 0.2350 E(BOTTOM)= -0.010 E(TOP)= 0.480 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Se :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= 0.3000 APW+lo :E2_0002: E( 2)= -3.1250 E(BOTTOM)= -3.160 E(TOP)= -3.090 LOCAL ORBITAL :E0_0002: E( 0)= -1.0100 E(BOTTOM)= -1.550 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 551LOs: 54 RKM= 7.99 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5712809 -3.5712809 -3.5628100 -3.5628100 -3.5592639 :EIG00006: -3.5573835 -3.1219129 -3.1218534 -3.1213993 -3.1213782 :EIG00011: -3.1209888 -3.1209888 -3.1209410 -3.1209410 -3.1202784 :EIG00016: -3.1202351 -0.6606922 -0.5692890 -0.0391719 0.0780962 :EIG00021: 0.0947955 0.0947955 0.1505156 0.1593117 0.1593117 :EIG00026: 0.2837725 0.2866613 0.3285492 0.3443173 0.3443173 :EIG00031: 0.3776293 0.4275930 0.5278049 0.5278049 0.5881683 :EIG00036: 0.7359074 0.7980194 0.8920969 0.8920969 0.9149925 :EIG00041: 1.2867710 1.3449117 1.3577989 1.3700235 1.3755206 :EIG00046: 1.3789800 1.3789800 1.4300556 1.4678159 1.4678159 :EIG00051: 1.5871283 1.5871283 1.6774227 1.7094384 1.8902560 :EIG00056: 1.9661832 ******************************************************** :KPT : NUMBER OF K-POINTS: 819 ------- FeSe.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00022: 22 0.082096 0.146867 2.00000000 :BAN00023: 23 0.100464 0.157830 2.00000000 :BAN00024: 24 0.121235 0.179296 2.00000000 :BAN00025: 25 0.156509 0.240010 2.00000000 :BAN00026: 26 0.201378 0.287567 2.00000000 :BAN00027: 27 0.222396 0.300072 2.00000000 :BAN00028: 28 0.224575 0.328549 2.00000000 :BAN00029: 29 0.268229 0.358254 1.92530234 :BAN00030: 30 0.268229 0.358254 1.86094558 :BAN00031: 31 0.305704 0.453900 0.11782896 :BAN00032: 32 0.305969 0.455134 0.09592312 :BAN00033: 33 0.392365 0.527805 0.00000000 :BAN00034: 34 0.392365 0.527805 0.00000000 :BAN00035: 35 0.588168 0.851674 0.00000000 :BAN00036: 36 0.695055 0.862315 0.00000000 :BAN00037: 37 0.771347 0.970667 0.00000000 Energy to separate low and high energystates: -0.08917 :NLDA : NUMBER OF ELECTRONS = 60.000 :FLDA : F E R M I - ENERGY = 0.82890 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 60.000 :FER : F E R M I - ENERGY = 0.42229 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.045205 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3851 6.4397 6.1761 0.0345 2.1287 4.3110 0.0000 1.3587 1.2228 1.2418 2.3528 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0625 -0.6213 6.0476 -3.5344 0.0564 -0.6158 0.0065 -0.7518 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3227 0.0525 0.3921 0.1027 6.1197 0.2527 0.0281 0.1457 :VZZ001: EFG INSIDE SPHERE 1 = 0.541489 UP TO R = 2.38000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.647403 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.4031 2.187910.0433 0.0107 0.7446 1.4433 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: 1.2991 -0.5904 0.0147 -0.6849 9.9819 -3.1211 0.0002 -2.7265 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.1041 0.0798 2.1732 0.0999 0.0614 0.2127 0.0104 0.2512 :VZZ002: EFG INSIDE SPHERE 2 = -4.152342 UP TO R = 2.11000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 60.000000 :SUM : SUM OF EIGENVALUES = -103.133253516 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 76.9443534472 = 26.148519632 sum_i Sigma_oo(i)*n(i)/2= 81.7571772327 *n/2= 81.7592449745 :EORB -0.707776061958 ------- FeSe.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.460607996 Ry :2S 001: 2S -59.385581814 Ry :2PP001: 2P* -51.087655678 Ry :2P 001: 2P -50.170245644 Ry :3S 001: 3S -6.057490634 Ry 2.ATOM Se 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 1418.239 0.000 0.000 -1418.239 :1S 002: 1S -918.025149456 Ry :2S 002: 2S -117.290948369 Ry :2PP002: 2P* -105.138512039 Ry :2P 002: 2P -102.069134893 Ry :3S 002: 3S -14.904362660 Ry :3PP002: 3P* -10.749066961 Ry :3P 002: 3P -10.317520130 Ry ------- FeSe.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.824074 0.000000 14883.055925 14888.879999 :RTO002: 2 54.272685 0.000000 39112.289030 39166.561715 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 6.6147431 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0442714 :NTO002: TOTAL CHARGE IN SPHERE 2 = 31.6470054 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 120.00000 119.99730 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 6.6178886 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0449207 :OTO002: TOTAL CHARGE IN SPHERE 2 = 31.6461349 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 120.00000 120.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0011792 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0007765 :DIS : CHARGE DISTANCE ( 0.0011792 for atom 1 spin 1) 0.0009778 :BIG check (qbig,qrms,qtot) 0.393D-03 0.706D-03 0.978D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 8.77608 DISTAN 0.0001743 :CHARG: CLM CHARGE TOTAL 3.20592 DISTAN 0.0002614 :REDuction and DMIX in Broyd: 1.0980 0.2000 :INFO : Dynamic rescale 0.399D+01 :INFO : Number of Memory Steps 8 Skipping 463 :INFO : Reduction 0.9866 Expected 0.0444 Next 0.0395 All 0.9734 :INFO : Bounds 0.682D-01 0.200D+00 0.253D+01 0.682D-01 :DIRM : MEMORY 8/8 RESCALE 3.985 RED 0.987 PRED 0.044 NEXT 0.040 :INFO : DMIXM and Projections 0.682D-01 0.395D-01 :DIRP : |BROYD|= 0.911D-04 |PRATT|= 0.273D-03 ANGLE= 78.0 DEGREES :DIRB : |BROYD|= 0.349D-03 |PRATT|= 0.109D-02 ANGLE= 33.4 DEGREES MSEC1 MIXING SCHEME WITH 0.068 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 6.6179147 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0449017 :CTO002: TOTAL CHARGE IN SPHERE 2 = 31.6461409 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 120.00000 120.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14812.658279 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 370.580 0.000 0.000 370.580 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 370.580 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 370.580000000 partial forces ------- FeSe.scf0 -------- --------- :ITE988:988. ITERATION --------- :NATO : 2 INDEPENDEND AND 4 TOTAL ATOMS IN UNITCELL SUBSTANCE: FeSe LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.12881 7.12881 10.43450 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 530.28024 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 80 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.31320E+00 :EFG001: EFG = 0.44000 *10**21 V / m**2 V20 TOT/SRF= 0.38105 -0.05157 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.22000 0.00000 0.00000 -0.22000 0.00000 0.00000 0.00000 -0.22000 0.00000 0.00000 -0.22000 0.00000 0.00000 0.00000 0.44000 0.00000 0.00000 0.44000 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 Se VCOUL-ZERO = 0.13070E+00 :EFG002: EFG = -4.15986 *10**21 V / m**2 V20 TOT/SRF= -3.60255 0.01028 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 2.07993 0.00000 0.00000 2.07993 0.00000 0.00000 0.00000 2.07993 0.00000 0.00000 2.07993 0.00000 0.00000 0.00000 -4.15986 0.00000 0.00000 -4.15986 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 1788.648 0.000 0.000 1788.648 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.5499871E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.5499871E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4441950E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4441950E-03 :DEN : DENSITY INTEGRALS = -6223.965264 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.65966 0.65251 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.42746 -0.65966 -0.76780 v5,v5c,v5x 0.17324 0.65251 -0.47927 :VZERY:v0,v0c,v0x -0.69294 0.00000 -0.69294 v5,v5c,v5x -0.69294 0.00000 -0.69294 :VZERX:v0,v0c,v0x 0.07550 0.75344 -0.67794 v5,v5c,v5x 0.07550 0.75344 -0.67794 ------- FeSe.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5675 E(BOTTOM)= -3.605 E(TOP)= -3.530 LOCAL ORBITAL :E2_0001: E( 2)= 0.2350 E(BOTTOM)= -0.010 E(TOP)= 0.480 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Se :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= 0.3000 APW+lo :E2_0002: E( 2)= -3.1250 E(BOTTOM)= -3.160 E(TOP)= -3.090 LOCAL ORBITAL :E0_0002: E( 0)= -1.0100 E(BOTTOM)= -1.550 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 551LOs: 54 RKM= 7.99 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5712770 -3.5712770 -3.5628060 -3.5628060 -3.5592635 :EIG00006: -3.5573831 -3.1219070 -3.1218474 -3.1213933 -3.1213722 :EIG00011: -3.1209825 -3.1209825 -3.1209348 -3.1209348 -3.1202720 :EIG00016: -3.1202287 -0.6606893 -0.5692857 -0.0391703 0.0780985 :EIG00021: 0.0947975 0.0947975 0.1505183 0.1593143 0.1593143 :EIG00026: 0.2837731 0.2866623 0.3285525 0.3443191 0.3443191 :EIG00031: 0.3776334 0.4275956 0.5278078 0.5278078 0.5881706 :EIG00036: 0.7359102 0.7980210 0.8920986 0.8920986 0.9149939 :EIG00041: 1.2867732 1.3449142 1.3578014 1.3700269 1.3755224 :EIG00046: 1.3789816 1.3789816 1.4300581 1.4678188 1.4678188 :EIG00051: 1.5871312 1.5871312 1.6774246 1.7094399 1.8902580 :EIG00056: 1.9661861 ******************************************************** :KPT : NUMBER OF K-POINTS: 819 ------- FeSe.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00022: 22 0.082098 0.146870 2.00000000 :BAN00023: 23 0.100467 0.157833 2.00000000 :BAN00024: 24 0.121238 0.179298 2.00000000 :BAN00025: 25 0.156511 0.240012 2.00000000 :BAN00026: 26 0.201380 0.287568 2.00000000 :BAN00027: 27 0.222399 0.300074 2.00000000 :BAN00028: 28 0.224576 0.328553 2.00000000 :BAN00029: 29 0.268230 0.358256 1.92530428 :BAN00030: 30 0.268230 0.358256 1.86094565 :BAN00031: 31 0.305706 0.453902 0.11782814 :BAN00032: 32 0.305971 0.455137 0.09592192 :BAN00033: 33 0.392367 0.527808 0.00000000 :BAN00034: 34 0.392367 0.527808 0.00000000 :BAN00035: 35 0.588171 0.851676 0.00000000 :BAN00036: 36 0.695057 0.862318 0.00000000 :BAN00037: 37 0.771350 0.970669 0.00000000 Energy to separate low and high energystates: -0.08917 :NLDA : NUMBER OF ELECTRONS = 60.000 :FLDA : F E R M I - ENERGY = 0.82891 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 60.000 :FER : F E R M I - ENERGY = 0.42229 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.045209 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3851 6.4397 6.1761 0.0345 2.1287 4.3110 0.0000 1.3587 1.2228 1.2418 2.3528 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0625 -0.6213 6.0476 -3.5344 0.0564 -0.6157 0.0065 -0.7518 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3227 0.0525 0.3921 0.1027 6.1197 0.2527 0.0281 0.1457 :VZZ001: EFG INSIDE SPHERE 1 = 0.540495 UP TO R = 2.38000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.647396 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.4031 2.187910.0433 0.0107 0.7446 1.4433 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: 1.2991 -0.5904 0.0147 -0.6849 9.9819 -3.1211 0.0002 -2.7265 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.1041 0.0798 2.1732 0.0999 0.0614 0.2127 0.0104 0.2512 :VZZ002: EFG INSIDE SPHERE 2 = -4.152407 UP TO R = 2.11000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 60.000000 :SUM : SUM OF EIGENVALUES = -103.133033659 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 76.9443534472 = 26.148519632 sum_i Sigma_oo(i)*n(i)/2= 81.7571772327 *n/2= 81.7592449745 :EORB -0.707776061958 ------- FeSe.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.460595192 Ry :2S 001: 2S -59.385570891 Ry :2PP001: 2P* -51.087644413 Ry :2P 001: 2P -50.170234411 Ry :3S 001: 3S -6.057487465 Ry 2.ATOM Se 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 1418.113 0.000 0.000 -1418.113 :1S 002: 1S -918.025141010 Ry :2S 002: 2S -117.290940627 Ry :2PP002: 2P* -105.138504179 Ry :2P 002: 2P -102.069127050 Ry :3S 002: 3S -14.904356382 Ry :3PP002: 3P* -10.749060699 Ry :3P 002: 3P -10.317513899 Ry ------- FeSe.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.824099 0.000000 14883.055861 14888.879960 :RTO002: 2 54.272645 0.000000 39112.288935 39166.561580 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 6.6147474 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0442759 :NTO002: TOTAL CHARGE IN SPHERE 2 = 31.6469988 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 120.00000 119.99730 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 6.6179147 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0449017 :OTO002: TOTAL CHARGE IN SPHERE 2 = 31.6461409 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 120.00000 120.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0011442 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0007662 :DIS : CHARGE DISTANCE ( 0.0011442 for atom 1 spin 1) 0.0009552 :BIG check (qbig,qrms,qtot) 0.381D-03 0.689D-03 0.955D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 8.77608 DISTAN 0.0001726 :CHARG: CLM CHARGE TOTAL 3.20592 DISTAN 0.0002551 :REDuction and DMIX in Broyd: 1.0981 0.2000 :INFO : Dynamic rescale 0.389D+01 :INFO : Number of Memory Steps 8 Skipping 464 :INFO : Reduction 0.9833 Expected 0.0395 Next 0.0323 All 0.9768 :INFO : Bounds 0.698D-01 0.200D+00 0.310D+01 0.698D-01 :DIRM : MEMORY 8/8 RESCALE 3.891 RED 0.983 PRED 0.040 NEXT 0.032 :INFO : DMIXM and Projections 0.698D-01 0.323D-01 :DIRP : |BROYD|= 0.159D-03 |PRATT|= 0.270D-03 ANGLE= 25.9 DEGREES :DIRB : |BROYD|= 0.658D-03 |PRATT|= 0.109D-02 ANGLE= 22.6 DEGREES MSEC1 MIXING SCHEME WITH 0.070 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 6.6178902 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0448961 :CTO002: TOTAL CHARGE IN SPHERE 2 = 31.6461588 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 120.00000 120.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14812.658280 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 370.535 0.000 0.000 370.535 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 370.535 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 370.535000000 partial forces ------- FeSe.scf0 -------- --------- :ITE989:989. ITERATION --------- :NATO : 2 INDEPENDEND AND 4 TOTAL ATOMS IN UNITCELL SUBSTANCE: FeSe LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.12881 7.12881 10.43450 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 530.28024 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 80 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.31319E+00 :EFG001: EFG = 0.44139 *10**21 V / m**2 V20 TOT/SRF= 0.38225 -0.05158 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.22069 0.00000 0.00000 -0.22069 0.00000 0.00000 0.00000 -0.22069 0.00000 0.00000 -0.22069 0.00000 0.00000 0.00000 0.44139 0.00000 0.00000 0.44139 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 Se VCOUL-ZERO = 0.13070E+00 :EFG002: EFG = -4.15774 *10**21 V / m**2 V20 TOT/SRF= -3.60071 0.01029 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 2.07887 0.00000 0.00000 2.07887 0.00000 0.00000 0.00000 2.07887 0.00000 0.00000 2.07887 0.00000 0.00000 0.00000 -4.15774 0.00000 0.00000 -4.15774 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 1788.806 0.000 0.000 1788.806 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.5500212E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.5500212E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4441643E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4441643E-03 :DEN : DENSITY INTEGRALS = -6223.966717 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.65967 0.65252 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.42746 -0.65967 -0.76779 v5,v5c,v5x 0.17325 0.65252 -0.47927 :VZERY:v0,v0c,v0x -0.69294 0.00000 -0.69294 v5,v5c,v5x -0.69294 0.00000 -0.69294 :VZERX:v0,v0c,v0x 0.07550 0.75344 -0.67794 v5,v5c,v5x 0.07550 0.75344 -0.67794 ------- FeSe.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5675 E(BOTTOM)= -3.605 E(TOP)= -3.530 LOCAL ORBITAL :E2_0001: E( 2)= 0.2350 E(BOTTOM)= -0.010 E(TOP)= 0.480 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Se :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= 0.3000 APW+lo :E2_0002: E( 2)= -3.1250 E(BOTTOM)= -3.160 E(TOP)= -3.090 LOCAL ORBITAL :E0_0002: E( 0)= -1.0100 E(BOTTOM)= -1.550 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 551LOs: 54 RKM= 7.99 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5712726 -3.5712726 -3.5628015 -3.5628015 -3.5592651 :EIG00006: -3.5573847 -3.1218911 -3.1218315 -3.1213773 -3.1213563 :EIG00011: -3.1209673 -3.1209673 -3.1209195 -3.1209195 -3.1202571 :EIG00016: -3.1202138 -0.6606870 -0.5692819 -0.0391706 0.0780977 :EIG00021: 0.0947967 0.0947967 0.1505179 0.1593152 0.1593152 :EIG00026: 0.2837705 0.2866618 0.3285544 0.3443188 0.3443188 :EIG00031: 0.3776370 0.4276007 0.5278124 0.5278124 0.5881698 :EIG00036: 0.7359101 0.7980201 0.8920976 0.8920976 0.9149931 :EIG00041: 1.2867768 1.3449154 1.3578030 1.3700303 1.3755223 :EIG00046: 1.3789761 1.3789761 1.4300578 1.4678226 1.4678226 :EIG00051: 1.5871360 1.5871360 1.6774248 1.7094388 1.8902583 :EIG00056: 1.9661880 ******************************************************** :KPT : NUMBER OF K-POINTS: 819 ------- FeSe.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00022: 22 0.082098 0.146871 2.00000000 :BAN00023: 23 0.100468 0.157832 2.00000000 :BAN00024: 24 0.121237 0.179299 2.00000000 :BAN00025: 25 0.156511 0.240012 2.00000000 :BAN00026: 26 0.201378 0.287565 2.00000000 :BAN00027: 27 0.222397 0.300075 2.00000000 :BAN00028: 28 0.224573 0.328554 2.00000000 :BAN00029: 29 0.268228 0.358255 1.92530749 :BAN00030: 30 0.268228 0.358255 1.86094968 :BAN00031: 31 0.305705 0.453905 0.11782413 :BAN00032: 32 0.305970 0.455140 0.09591870 :BAN00033: 33 0.392368 0.527812 0.00000000 :BAN00034: 34 0.392368 0.527812 0.00000000 :BAN00035: 35 0.588170 0.851674 0.00000000 :BAN00036: 36 0.695059 0.862320 0.00000000 :BAN00037: 37 0.771352 0.970670 0.00000000 Energy to separate low and high energystates: -0.08917 :NLDA : NUMBER OF ELECTRONS = 60.000 :FLDA : F E R M I - ENERGY = 0.82891 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 60.000 :FER : F E R M I - ENERGY = 0.42229 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.045234 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3851 6.4397 6.1761 0.0345 2.1287 4.3111 0.0000 1.3587 1.2228 1.2418 2.3528 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0625 -0.6213 6.0476 -3.5344 0.0564 -0.6157 0.0065 -0.7518 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3227 0.0525 0.3921 0.1027 6.1197 0.2527 0.0281 0.1457 :VZZ001: EFG INSIDE SPHERE 1 = 0.538842 UP TO R = 2.38000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.647366 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.4031 2.187910.0433 0.0107 0.7445 1.4433 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: 1.2991 -0.5904 0.0147 -0.6849 9.9819 -3.1211 0.0002 -2.7265 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.1041 0.0798 2.1731 0.0999 0.0614 0.2127 0.0104 0.2512 :VZZ002: EFG INSIDE SPHERE 2 = -4.152465 UP TO R = 2.11000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 60.000000 :SUM : SUM OF EIGENVALUES = -103.132685312 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 76.9443534472 = 26.148519632 sum_i Sigma_oo(i)*n(i)/2= 81.7571772327 *n/2= 81.7592449745 :EORB -0.707776061958 ------- FeSe.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.460573333 Ry :2S 001: 2S -59.385552067 Ry :2PP001: 2P* -51.087624931 Ry :2P 001: 2P -50.170214992 Ry :3S 001: 3S -6.057484085 Ry 2.ATOM Se 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 1418.162 0.000 0.000 -1418.162 :1S 002: 1S -918.025117198 Ry :2S 002: 2S -117.290919637 Ry :2PP002: 2P* -105.138482709 Ry :2P 002: 2P -102.069105648 Ry :3S 002: 3S -14.904340506 Ry :3PP002: 3P* -10.749044864 Ry :3P 002: 3P -10.317498170 Ry ------- FeSe.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.824213 0.000000 14883.055756 14888.879969 :RTO002: 2 54.272514 0.000000 39112.288714 39166.561228 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 6.6147572 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0443013 :NTO002: TOTAL CHARGE IN SPHERE 2 = 31.6469685 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 120.00000 119.99730 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 6.6178902 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0448961 :OTO002: TOTAL CHARGE IN SPHERE 2 = 31.6461588 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 120.00000 120.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0010807 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0007262 :DIS : CHARGE DISTANCE ( 0.0010807 for atom 1 spin 1) 0.0009035 :BIG check (qbig,qrms,qtot) 0.360D-03 0.651D-03 0.903D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 8.77607 DISTAN 0.0001631 :CHARG: CLM CHARGE TOTAL 3.20592 DISTAN 0.0002409 :REDuction and DMIX in Broyd: 1.0982 0.2000 :INFO : Dynamic rescale 0.380D+01 :INFO : Number of Memory Steps 8 Skipping 465 :INFO : Reduction 0.9446 Expected 0.0323 Next 0.0338 All 0.9442 :INFO : Bounds 0.739D-01 0.200D+00 0.295D+01 0.739D-01 :DIRM : MEMORY 8/8 RESCALE 3.797 RED 0.945 PRED 0.032 NEXT 0.034 :INFO : DMIXM and Projections 0.739D-01 0.338D-01 :DIRP : |BROYD|= 0.658D-04 |PRATT|= 0.264D-03 ANGLE= 21.7 DEGREES :DIRB : |BROYD|= 0.248D-03 |PRATT|= 0.109D-02 ANGLE= 31.5 DEGREES MSEC1 MIXING SCHEME WITH 0.074 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 6.6178719 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0448977 :CTO002: TOTAL CHARGE IN SPHERE 2 = 31.6461664 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 120.00000 120.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14812.658286 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 370.644 0.000 0.000 370.644 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 370.644 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 370.644000000 partial forces ------- FeSe.scf0 -------- --------- :ITE990:990. ITERATION --------- :NATO : 2 INDEPENDEND AND 4 TOTAL ATOMS IN UNITCELL SUBSTANCE: FeSe LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.12881 7.12881 10.43450 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 530.28024 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 80 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.31318E+00 :EFG001: EFG = 0.44158 *10**21 V / m**2 V20 TOT/SRF= 0.38242 -0.05158 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.22079 0.00000 0.00000 -0.22079 0.00000 0.00000 0.00000 -0.22079 0.00000 0.00000 -0.22079 0.00000 0.00000 0.00000 0.44158 0.00000 0.00000 0.44158 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 Se VCOUL-ZERO = 0.13070E+00 :EFG002: EFG = -4.15653 *10**21 V / m**2 V20 TOT/SRF= -3.59966 0.01029 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 2.07826 0.00000 0.00000 2.07826 0.00000 0.00000 0.00000 2.07826 0.00000 0.00000 2.07826 0.00000 0.00000 0.00000 -4.15653 0.00000 0.00000 -4.15653 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 1788.797 0.000 0.000 1788.797 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.5500408E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.5500408E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4441444E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4441444E-03 :DEN : DENSITY INTEGRALS = -6223.967096 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.65967 0.65252 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.42746 -0.65967 -0.76779 v5,v5c,v5x 0.17325 0.65252 -0.47927 :VZERY:v0,v0c,v0x -0.69294 0.00000 -0.69294 v5,v5c,v5x -0.69294 0.00000 -0.69294 :VZERX:v0,v0c,v0x 0.07550 0.75344 -0.67794 v5,v5c,v5x 0.07550 0.75344 -0.67794 ------- FeSe.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5675 E(BOTTOM)= -3.605 E(TOP)= -3.530 LOCAL ORBITAL :E2_0001: E( 2)= 0.2350 E(BOTTOM)= -0.010 E(TOP)= 0.480 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Se :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= 0.3000 APW+lo :E2_0002: E( 2)= -3.1250 E(BOTTOM)= -3.160 E(TOP)= -3.090 LOCAL ORBITAL :E0_0002: E( 0)= -1.0100 E(BOTTOM)= -1.550 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 551LOs: 54 RKM= 7.99 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5712716 -3.5712716 -3.5628006 -3.5628006 -3.5592653 :EIG00006: -3.5573849 -3.1218861 -3.1218266 -3.1213724 -3.1213513 :EIG00011: -3.1209626 -3.1209626 -3.1209148 -3.1209148 -3.1202525 :EIG00016: -3.1202092 -0.6606860 -0.5692804 -0.0391708 0.0780973 :EIG00021: 0.0947965 0.0947965 0.1505177 0.1593156 0.1593156 :EIG00026: 0.2837697 0.2866616 0.3285546 0.3443188 0.3443188 :EIG00031: 0.3776378 0.4276019 0.5278137 0.5278137 0.5881695 :EIG00036: 0.7359099 0.7980195 0.8920971 0.8920971 0.9149925 :EIG00041: 1.2867774 1.3449149 1.3578033 1.3700307 1.3755216 :EIG00046: 1.3789742 1.3789742 1.4300575 1.4678232 1.4678232 :EIG00051: 1.5871370 1.5871370 1.6774244 1.7094383 1.8902584 :EIG00056: 1.9661881 ******************************************************** :KPT : NUMBER OF K-POINTS: 819 ------- FeSe.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00022: 22 0.082098 0.146872 2.00000000 :BAN00023: 23 0.100468 0.157832 2.00000000 :BAN00024: 24 0.121237 0.179299 2.00000000 :BAN00025: 25 0.156511 0.240012 2.00000000 :BAN00026: 26 0.201378 0.287564 2.00000000 :BAN00027: 27 0.222396 0.300075 2.00000000 :BAN00028: 28 0.224572 0.328555 2.00000000 :BAN00029: 29 0.268227 0.358255 1.92530812 :BAN00030: 30 0.268227 0.358255 1.86095036 :BAN00031: 31 0.305705 0.453906 0.11782336 :BAN00032: 32 0.305970 0.455140 0.09591816 :BAN00033: 33 0.392369 0.527814 0.00000000 :BAN00034: 34 0.392369 0.527814 0.00000000 :BAN00035: 35 0.588170 0.851674 0.00000000 :BAN00036: 36 0.695059 0.862320 0.00000000 :BAN00037: 37 0.771352 0.970670 0.00000000 Energy to separate low and high energystates: -0.08917 :NLDA : NUMBER OF ELECTRONS = 60.000 :FLDA : F E R M I - ENERGY = 0.82891 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 60.000 :FER : F E R M I - ENERGY = 0.42229 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.045239 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3851 6.4397 6.1761 0.0345 2.1287 4.3111 0.0000 1.3587 1.2228 1.2418 2.3528 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0625 -0.6213 6.0476 -3.5344 0.0564 -0.6157 0.0065 -0.7518 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3227 0.0525 0.3921 0.1027 6.1197 0.2527 0.0281 0.1457 :VZZ001: EFG INSIDE SPHERE 1 = 0.538541 UP TO R = 2.38000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.647356 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.4031 2.187810.0433 0.0107 0.7445 1.4433 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: 1.2991 -0.5904 0.0147 -0.6849 9.9819 -3.1211 0.0002 -2.7265 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.1041 0.0798 2.1731 0.0999 0.0614 0.2127 0.0104 0.2512 :VZZ002: EFG INSIDE SPHERE 2 = -4.152480 UP TO R = 2.11000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 59.999995 :SUM : SUM OF EIGENVALUES = -103.132581527 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 76.9443534472 = 26.148519632 sum_i Sigma_oo(i)*n(i)/2= 81.7571772327 *n/2= 81.7592449745 :EORB -0.707776061958 ------- FeSe.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.460569243 Ry :2S 001: 2S -59.385548178 Ry :2PP001: 2P* -51.087620949 Ry :2P 001: 2P -50.170211019 Ry :3S 001: 3S -6.057483303 Ry 2.ATOM Se 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 1418.146 0.000 0.000 -1418.146 :1S 002: 1S -918.025111159 Ry :2S 002: 2S -117.290914267 Ry :2PP002: 2P* -105.138477250 Ry :2P 002: 2P -102.069100201 Ry :3S 002: 3S -14.904335589 Ry :3PP002: 3P* -10.749039959 Ry :3P 002: 3P -10.317493277 Ry ------- FeSe.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.824245 0.000000 14883.055741 14888.879986 :RTO002: 2 54.272446 0.000000 39112.288690 39166.561136 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 6.6147635 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0443061 :NTO002: TOTAL CHARGE IN SPHERE 2 = 31.6469581 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 120.00000 119.99729 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 6.6178719 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0448977 :OTO002: TOTAL CHARGE IN SPHERE 2 = 31.6461664 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 120.00000 120.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0010668 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0007110 :DIS : CHARGE DISTANCE ( 0.0010668 for atom 1 spin 1) 0.0008889 :BIG check (qbig,qrms,qtot) 0.356D-03 0.641D-03 0.889D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 8.77607 DISTAN 0.0001594 :CHARG: CLM CHARGE TOTAL 3.20592 DISTAN 0.0002362 :REDuction and DMIX in Broyd: 1.0982 0.2000 :INFO : Dynamic rescale 0.371D+01 :INFO : Number of Memory Steps 8 Skipping 466 :INFO : Reduction 0.9790 Expected 0.0338 Next 0.0332 All 0.9804 :INFO : Bounds 0.754D-01 0.200D+00 0.301D+01 0.754D-01 :DIRM : MEMORY 8/8 RESCALE 3.710 RED 0.979 PRED 0.034 NEXT 0.033 :INFO : DMIXM and Projections 0.754D-01 0.332D-01 :DIRP : |BROYD|= 0.184D-03 |PRATT|= 0.257D-03 ANGLE= 158.6 DEGREES :DIRB : |BROYD|= 0.769D-03 |PRATT|= 0.109D-02 ANGLE= 156.7 DEGREES MSEC1 MIXING SCHEME WITH 0.075 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 6.6179031 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0449104 :CTO002: TOTAL CHARGE IN SPHERE 2 = 31.6461380 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 120.00000 120.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14812.658289 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 370.651 0.000 0.000 370.651 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 370.651 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 370.651000000 partial forces ------- FeSe.scf0 -------- --------- :ITE991:991. ITERATION --------- :NATO : 2 INDEPENDEND AND 4 TOTAL ATOMS IN UNITCELL SUBSTANCE: FeSe LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.12881 7.12881 10.43450 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 530.28024 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 80 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.31319E+00 :EFG001: EFG = 0.44145 *10**21 V / m**2 V20 TOT/SRF= 0.38231 -0.05158 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.22073 0.00000 0.00000 -0.22073 0.00000 0.00000 0.00000 -0.22073 0.00000 0.00000 -0.22073 0.00000 0.00000 0.00000 0.44145 0.00000 0.00000 0.44145 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 Se VCOUL-ZERO = 0.13069E+00 :EFG002: EFG = -4.15931 *10**21 V / m**2 V20 TOT/SRF= -3.60207 0.01029 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 2.07966 0.00000 0.00000 2.07966 0.00000 0.00000 0.00000 2.07966 0.00000 0.00000 2.07966 0.00000 0.00000 0.00000 -4.15931 0.00000 0.00000 -4.15931 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 1788.996 0.000 0.000 1788.996 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.5499969E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.5499969E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4441999E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4441999E-03 :DEN : DENSITY INTEGRALS = -6223.966047 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.65966 0.65252 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.42746 -0.65966 -0.76779 v5,v5c,v5x 0.17324 0.65252 -0.47927 :VZERY:v0,v0c,v0x -0.69294 0.00000 -0.69294 v5,v5c,v5x -0.69294 0.00000 -0.69294 :VZERX:v0,v0c,v0x 0.07550 0.75344 -0.67794 v5,v5c,v5x 0.07550 0.75344 -0.67794 ------- FeSe.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5675 E(BOTTOM)= -3.605 E(TOP)= -3.530 LOCAL ORBITAL :E2_0001: E( 2)= 0.2350 E(BOTTOM)= -0.010 E(TOP)= 0.480 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Se :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= 0.3000 APW+lo :E2_0002: E( 2)= -3.1250 E(BOTTOM)= -3.160 E(TOP)= -3.090 LOCAL ORBITAL :E0_0002: E( 0)= -1.0100 E(BOTTOM)= -1.550 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 551LOs: 54 RKM= 7.99 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5712747 -3.5712747 -3.5628037 -3.5628037 -3.5592657 :EIG00006: -3.5573853 -3.1219010 -3.1218414 -3.1213873 -3.1213662 :EIG00011: -3.1209770 -3.1209770 -3.1209292 -3.1209292 -3.1202667 :EIG00016: -3.1202234 -0.6606920 -0.5692880 -0.0391726 0.0780964 :EIG00021: 0.0947948 0.0947948 0.1505171 0.1593119 0.1593119 :EIG00026: 0.2837708 0.2866612 0.3285534 0.3443177 0.3443177 :EIG00031: 0.3776350 0.4275970 0.5278082 0.5278082 0.5881677 :EIG00036: 0.7359082 0.7980194 0.8920964 0.8920964 0.9149924 :EIG00041: 1.2867743 1.3449147 1.3577998 1.3700273 1.3755218 :EIG00046: 1.3789768 1.3789768 1.4300557 1.4678195 1.4678195 :EIG00051: 1.5871324 1.5871324 1.6774237 1.7094375 1.8902558 :EIG00056: 1.9661860 ******************************************************** :KPT : NUMBER OF K-POINTS: 819 ------- FeSe.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00022: 22 0.082096 0.146868 2.00000000 :BAN00023: 23 0.100466 0.157831 2.00000000 :BAN00024: 24 0.121235 0.179296 2.00000000 :BAN00025: 25 0.156510 0.240011 2.00000000 :BAN00026: 26 0.201378 0.287565 2.00000000 :BAN00027: 27 0.222396 0.300073 2.00000000 :BAN00028: 28 0.224573 0.328553 2.00000000 :BAN00029: 29 0.268228 0.358254 1.92530702 :BAN00030: 30 0.268228 0.358254 1.86094787 :BAN00031: 31 0.305704 0.453903 0.11782535 :BAN00032: 32 0.305969 0.455137 0.09591976 :BAN00033: 33 0.392367 0.527808 0.00000000 :BAN00034: 34 0.392367 0.527808 0.00000000 :BAN00035: 35 0.588168 0.851672 0.00000000 :BAN00036: 36 0.695057 0.862318 0.00000000 :BAN00037: 37 0.771350 0.970668 0.00000000 Energy to separate low and high energystates: -0.08917 :NLDA : NUMBER OF ELECTRONS = 60.000 :FLDA : F E R M I - ENERGY = 0.82891 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 60.000 :FER : F E R M I - ENERGY = 0.42229 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.045215 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3851 6.4397 6.1761 0.0345 2.1287 4.3111 0.0000 1.3587 1.2228 1.2418 2.3528 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0625 -0.6213 6.0476 -3.5344 0.0564 -0.6158 0.0065 -0.7518 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3227 0.0525 0.3921 0.1027 6.1197 0.2527 0.0281 0.1457 :VZZ001: EFG INSIDE SPHERE 1 = 0.539208 UP TO R = 2.38000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.647390 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.4031 2.187910.0433 0.0107 0.7446 1.4433 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: 1.2991 -0.5904 0.0147 -0.6849 9.9819 -3.1211 0.0002 -2.7265 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.1041 0.0798 2.1732 0.0999 0.0614 0.2127 0.0104 0.2512 :VZZ002: EFG INSIDE SPHERE 2 = -4.152495 UP TO R = 2.11000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 60.000000 :SUM : SUM OF EIGENVALUES = -103.132961989 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 76.9443534472 = 26.148519632 sum_i Sigma_oo(i)*n(i)/2= 81.7571772327 *n/2= 81.7592449745 :EORB -0.707776061958 ------- FeSe.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.460577407 Ry :2S 001: 2S -59.385559060 Ry :2PP001: 2P* -51.087631674 Ry :2P 001: 2P -50.170221755 Ry :3S 001: 3S -6.057486212 Ry 2.ATOM Se 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 1418.296 0.000 0.000 -1418.296 :1S 002: 1S -918.025121760 Ry :2S 002: 2S -117.290924627 Ry :2PP002: 2P* -105.138487486 Ry :2P 002: 2P -102.069110454 Ry :3S 002: 3S -14.904350431 Ry :3PP002: 3P* -10.749054772 Ry :3P 002: 3P -10.317508162 Ry ------- FeSe.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.824152 0.000000 14883.055871 14888.880023 :RTO002: 2 54.272685 0.000000 39112.288567 39166.561252 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 6.6147483 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0442818 :NTO002: TOTAL CHARGE IN SPHERE 2 = 31.6469924 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 120.00000 119.99730 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 6.6179031 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0449104 :OTO002: TOTAL CHARGE IN SPHERE 2 = 31.6461380 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 120.00000 120.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0011211 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0007665 :DIS : CHARGE DISTANCE ( 0.0011211 for atom 1 spin 1) 0.0009438 :BIG check (qbig,qrms,qtot) 0.374D-03 0.679D-03 0.944D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 8.77605 DISTAN 0.0001709 :CHARG: CLM CHARGE TOTAL 3.20592 DISTAN 0.0002511 :REDuction and DMIX in Broyd: 1.0981 0.2000 :INFO : Dynamic rescale 0.396D+01 :INFO : Number of Memory Steps 8 Skipping 467 :INFO : Reduction 1.0673 Expected 0.0332 Next 0.1238 All 1.0634 :INFO : Bounds 0.709D-01 0.200D+00 0.808D+00 0.709D-01 :DIRM : MEMORY 8/8 RESCALE 3.959 RED 1.067 PRED 0.033 NEXT 0.124 :INFO : DMIXM and Projections 0.709D-01 0.124D+00 :DIRP : |BROYD|= 0.296D-02 |PRATT|= 0.276D-03 ANGLE= 21.0 DEGREES :DIRB : |BROYD|= 0.120D-01 |PRATT|= 0.109D-02 ANGLE= 20.3 DEGREES MSEC1 MIXING SCHEME WITH 0.071 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 6.6175032 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0446932 :CTO002: TOTAL CHARGE IN SPHERE 2 = 31.6465552 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 120.00000 120.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14812.658282 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 370.700 0.000 0.000 370.700 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 0.000 370.700 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 370.700000000 partial forces ------- FeSe.scf0 -------- --------- :ITE992:992. ITERATION --------- :NATO : 2 INDEPENDEND AND 4 TOTAL ATOMS IN UNITCELL SUBSTANCE: FeSe LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.12881 7.12881 10.43450 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 530.28024 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 80 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.31302E+00 :EFG001: EFG = 0.44646 *10**21 V / m**2 V20 TOT/SRF= 0.38665 -0.05160 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.22323 0.00000 0.00000 -0.22323 0.00000 0.00000 0.00000 -0.22323 0.00000 0.00000 -0.22323 0.00000 0.00000 0.00000 0.44646 0.00000 0.00000 0.44646 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 Se VCOUL-ZERO = 0.13080E+00 :EFG002: EFG = -4.10975 *10**21 V / m**2 V20 TOT/SRF= -3.55914 0.01037 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 2.05487 0.00000 0.00000 2.05487 0.00000 0.00000 0.00000 2.05487 0.00000 0.00000 2.05487 0.00000 0.00000 0.00000 -4.10975 0.00000 0.00000 -4.10975 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 1787.411 0.000 0.000 1787.411 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.5506423E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.5506423E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4434805E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4434805E-03 :DEN : DENSITY INTEGRALS = -6223.984887 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.65983 0.65268 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.42755 -0.65983 -0.76772 v5,v5c,v5x 0.17337 0.65268 -0.47931 :VZERY:v0,v0c,v0x -0.69292 0.00000 -0.69292 v5,v5c,v5x -0.69292 0.00000 -0.69292 :VZERX:v0,v0c,v0x 0.07549 0.75345 -0.67796 v5,v5c,v5x 0.07549 0.75345 -0.67796 ------- FeSe.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5675 E(BOTTOM)= -3.605 E(TOP)= -3.530 LOCAL ORBITAL :E2_0001: E( 2)= 0.2350 E(BOTTOM)= -0.010 E(TOP)= 0.480 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Se :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= 0.3000 APW+lo :E2_0002: E( 2)= -3.1250 E(BOTTOM)= -3.160 E(TOP)= -3.090 LOCAL ORBITAL :E0_0002: E( 0)= -1.0100 E(BOTTOM)= -1.550 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 551LOs: 54 RKM= 7.99 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5712006 -3.5712006 -3.5627281 -3.5627281 -3.5592456 :EIG00006: -3.5573649 -3.1216643 -3.1216048 -3.1211496 -3.1211285 :EIG00011: -3.1207512 -3.1207512 -3.1207034 -3.1207034 -3.1200452 :EIG00016: -3.1200019 -0.6606053 -0.5691760 -0.0391451 0.0781128 :EIG00021: 0.0948223 0.0948223 0.1505341 0.1593681 0.1593681 :EIG00026: 0.2837636 0.2866800 0.3285915 0.3443435 0.3443435 :EIG00031: 0.3777002 0.4276843 0.5279055 0.5279055 0.5881927 :EIG00036: 0.7359378 0.7980277 0.8921066 0.8921066 0.9149997 :EIG00041: 1.2868349 1.3449334 1.3578562 1.3700925 1.3755271 :EIG00046: 1.3789289 1.3789289 1.4300818 1.4678891 1.4678891 :EIG00051: 1.5872167 1.5872167 1.6774428 1.7094504 1.8902940 :EIG00056: 1.9662313 ******************************************************** :KPT : NUMBER OF K-POINTS: 819 ------- FeSe.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00022: 22 0.082130 0.146928 2.00000000 :BAN00023: 23 0.100505 0.157849 2.00000000 :BAN00024: 24 0.121271 0.179343 2.00000000 :BAN00025: 25 0.156527 0.240032 2.00000000 :BAN00026: 26 0.201384 0.287557 2.00000000 :BAN00027: 27 0.222399 0.300105 2.00000000 :BAN00028: 28 0.224552 0.328591 2.00000000 :BAN00029: 29 0.268226 0.358277 1.92533641 :BAN00030: 30 0.268226 0.358277 1.86098857 :BAN00031: 31 0.305724 0.453969 0.11778458 :BAN00032: 32 0.305989 0.455204 0.09589044 :BAN00033: 33 0.392411 0.527906 0.00000000 :BAN00034: 34 0.392411 0.527906 0.00000000 :BAN00035: 35 0.588193 0.851690 0.00000000 :BAN00036: 36 0.695103 0.862360 0.00000000 :BAN00037: 37 0.771387 0.970705 0.00000000 Energy to separate low and high energystates: -0.08915 :NLDA : NUMBER OF ELECTRONS = 60.000 :FLDA : F E R M I - ENERGY = 0.82894 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 60.000 :FER : F E R M I - ENERGY = 0.42232 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.045581 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3852 6.4398 6.1763 0.0345 2.1287 4.3111 0.0000 1.3589 1.2227 1.2416 2.3530 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0625 -0.6212 6.0476 -3.5343 0.0564 -0.6156 0.0065 -0.7517 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3227 0.0526 0.3922 0.1027 6.1198 0.2527 0.0281 0.1457 :VZZ001: EFG INSIDE SPHERE 1 = 0.524895 UP TO R = 2.38000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.646881 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.4031 2.187410.0433 0.0107 0.7444 1.4430 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: 1.2989 -0.5903 0.0147 -0.6847 9.9819 -3.1208 0.0002 -2.7262 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.1042 0.0798 2.1726 0.0999 0.0615 0.2127 0.0104 0.2512 :VZZ002: EFG INSIDE SPHERE 2 = -4.153963 UP TO R = 2.11000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 60.000000 :SUM : SUM OF EIGENVALUES = -103.126585572 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 76.9443534472 = 26.148519632 sum_i Sigma_oo(i)*n(i)/2= 81.7571772327 *n/2= 81.7592449745 :EORB -0.707776061958 ------- FeSe.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.460372882 Ry :2S 001: 2S -59.385321118 Ry :2PP001: 2P* -51.087394368 Ry :2P 001: 2P -50.169984454 Ry :3S 001: 3S -6.057415981 Ry 2.ATOM Se 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 1416.736 0.000 0.000 -1416.736 :1S 002: 1S -918.024925698 Ry :2S 002: 2S -117.290740630 Ry :2PP002: 2P* -105.138303790 Ry :2P 002: 2P -102.068926725 Ry :3S 002: 3S -14.904116265 Ry :3PP002: 3P* -10.748821017 Ry :3P 002: 3P -10.317273605 Ry ------- FeSe.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.825748 0.000000 14883.053451 14888.879200 :RTO002: 2 54.269420 0.000000 39112.289764 39166.559184 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 6.6150351 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0446475 :NTO002: TOTAL CHARGE IN SPHERE 2 = 31.6464832 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 120.00000 119.99730 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 6.6175032 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0446932 :OTO002: TOTAL CHARGE IN SPHERE 2 = 31.6465552 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 120.00000 120.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0000944 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000694 :DIS : CHARGE DISTANCE ( 0.0000944 for atom 1 spin 1) 0.0000819 :BIG check (qbig,qrms,qtot) 0.315D-04 0.586D-04 0.819D-04 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 8.77626 DISTAN 0.0000522 :CHARG: CLM CHARGE TOTAL 3.20591 DISTAN 0.0000222 :REDuction and DMIX in Broyd: 1.0998 0.2000 :INFO : Dynamic rescale 0.349D+01 :INFO : Number of Memory Steps 8 Skipping 468 :INFO : Reduction 0.2249 Expected 0.1238 Next 0.9948 All 0.1102 :INFO : Bounds 0.142D+00 0.200D+00 0.101D+00 0.101D+00 :DIRM : MEMORY 8/8 RESCALE 3.492 RED 0.225 PRED 0.124 NEXT 0.995 :INFO : DMIXM and Projections 0.101D+00 0.995D+00 :DIRP : |BROYD|= 0.104D-03 |PRATT|= 0.106D-03 ANGLE= 8.0 DEGREES :DIRB : |BROYD|= 0.189D-03 |PRATT|= 0.169D-03 ANGLE= 18.5 DEGREES MSEC1 MIXING SCHEME WITH 0.101 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 6.6175244 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0446885 :CTO002: TOTAL CHARGE IN SPHERE 2 = 31.6465493 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 120.00000 120.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14812.658374 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 370.675 0.000 0.000 370.675 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 370.675 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 370.675000000 partial forces ------- FeSe.scf0 -------- --------- :ITE993:993. ITERATION --------- :NATO : 2 INDEPENDEND AND 4 TOTAL ATOMS IN UNITCELL SUBSTANCE: FeSe LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.12881 7.12881 10.43450 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 530.28024 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 80 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.31301E+00 :EFG001: EFG = 0.44621 *10**21 V / m**2 V20 TOT/SRF= 0.38643 -0.05162 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.22310 0.00000 0.00000 -0.22310 0.00000 0.00000 0.00000 -0.22310 0.00000 0.00000 -0.22310 0.00000 0.00000 0.00000 0.44621 0.00000 0.00000 0.44621 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 Se VCOUL-ZERO = 0.13080E+00 :EFG002: EFG = -4.11067 *10**21 V / m**2 V20 TOT/SRF= -3.55995 0.01037 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 2.05534 0.00000 0.00000 2.05534 0.00000 0.00000 0.00000 2.05534 0.00000 0.00000 2.05534 0.00000 0.00000 0.00000 -4.11067 0.00000 0.00000 -4.11067 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 1787.606 0.000 0.000 1787.606 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.5507400E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.5507400E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4434780E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4434780E-03 :DEN : DENSITY INTEGRALS = -6223.984395 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.65985 0.65268 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.42756 -0.65985 -0.76771 v5,v5c,v5x 0.17337 0.65268 -0.47931 :VZERY:v0,v0c,v0x -0.69292 0.00000 -0.69292 v5,v5c,v5x -0.69292 0.00000 -0.69292 :VZERX:v0,v0c,v0x 0.07549 0.75345 -0.67796 v5,v5c,v5x 0.07549 0.75345 -0.67796 ------- FeSe.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5675 E(BOTTOM)= -3.605 E(TOP)= -3.530 LOCAL ORBITAL :E2_0001: E( 2)= 0.2350 E(BOTTOM)= -0.010 E(TOP)= 0.480 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Se :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= 0.3000 APW+lo :E2_0002: E( 2)= -3.1250 E(BOTTOM)= -3.160 E(TOP)= -3.090 LOCAL ORBITAL :E0_0002: E( 0)= -1.0100 E(BOTTOM)= -1.550 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 551LOs: 54 RKM= 7.99 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5712033 -3.5712033 -3.5627308 -3.5627308 -3.5592444 :EIG00006: -3.5573637 -3.1216713 -3.1216118 -3.1211566 -3.1211356 :EIG00011: -3.1207583 -3.1207583 -3.1207105 -3.1207105 -3.1200522 :EIG00016: -3.1200089 -0.6606084 -0.5691793 -0.0391475 0.0781088 :EIG00021: 0.0948205 0.0948205 0.1505298 0.1593660 0.1593660 :EIG00026: 0.2837640 0.2866803 0.3285877 0.3443427 0.3443427 :EIG00031: 0.3776963 0.4276832 0.5279046 0.5279046 0.5881902 :EIG00036: 0.7359351 0.7980276 0.8921044 0.8921044 0.9150009 :EIG00041: 1.2868348 1.3449334 1.3578545 1.3700924 1.3755266 :EIG00046: 1.3789261 1.3789261 1.4300808 1.4678889 1.4678889 :EIG00051: 1.5872160 1.5872160 1.6774402 1.7094495 1.8902906 :EIG00056: 1.9662304 ******************************************************** :KPT : NUMBER OF K-POINTS: 819 ------- FeSe.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00022: 22 0.082128 0.146925 2.00000000 :BAN00023: 23 0.100502 0.157844 2.00000000 :BAN00024: 24 0.121269 0.179341 2.00000000 :BAN00025: 25 0.156523 0.240029 2.00000000 :BAN00026: 26 0.201383 0.287558 2.00000000 :BAN00027: 27 0.222395 0.300106 2.00000000 :BAN00028: 28 0.224550 0.328588 2.00000000 :BAN00029: 29 0.268225 0.358276 1.92533414 :BAN00030: 30 0.268225 0.358276 1.86099052 :BAN00031: 31 0.305723 0.453968 0.11778366 :BAN00032: 32 0.305988 0.455203 0.09589169 :BAN00033: 33 0.392409 0.527905 0.00000000 :BAN00034: 34 0.392409 0.527905 0.00000000 :BAN00035: 35 0.588190 0.851689 0.00000000 :BAN00036: 36 0.695102 0.862359 0.00000000 :BAN00037: 37 0.771386 0.970703 0.00000000 Energy to separate low and high energystates: -0.08915 :NLDA : NUMBER OF ELECTRONS = 60.000 :FLDA : F E R M I - ENERGY = 0.82893 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 60.000 :FER : F E R M I - ENERGY = 0.42260 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.044179 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3852 6.4400 6.1746 0.0345 2.1287 4.3113 0.0000 1.3603 1.2234 1.2398 2.3511 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0625 -0.6212 6.0476 -3.5343 0.0564 -0.6156 0.0065 -0.7517 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3228 0.0523 0.3924 0.1028 6.1182 0.2526 0.0281 0.1457 :VZZ001: EFG INSIDE SPHERE 1 = 0.480351 UP TO R = 2.38000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.647372 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.4031 2.187810.0434 0.0107 0.7446 1.4433 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: 1.2989 -0.5903 0.0147 -0.6847 9.9819 -3.1209 0.0002 -2.7263 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.1042 0.0796 2.1731 0.1000 0.0615 0.2126 0.0105 0.2512 :VZZ002: EFG INSIDE SPHERE 2 = -4.161365 UP TO R = 2.11000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 60.000000 :SUM : SUM OF EIGENVALUES = -103.127724680 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 76.9742236829 = 26.1526967391 sum_i Sigma_oo(i)*n(i)/2= 81.7831492661 *n/2= 81.8016796845 :EORB -0.709623005782 ------- FeSe.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.460372065 Ry :2S 001: 2S -59.385320062 Ry :2PP001: 2P* -51.087393319 Ry :2P 001: 2P -50.169983405 Ry :3S 001: 3S -6.057417125 Ry 2.ATOM Se 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 1416.853 0.000 0.000 -1416.853 :1S 002: 1S -918.024934211 Ry :2S 002: 2S -117.290749229 Ry :2PP002: 2P* -105.138312392 Ry :2P 002: 2P -102.068935325 Ry :3S 002: 3S -14.904123585 Ry :3PP002: 3P* -10.748828290 Ry :3P 002: 3P -10.317280832 Ry ------- FeSe.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.826235 0.000000 14883.053339 14888.879575 :RTO002: 2 54.269261 0.000000 39112.289784 39166.559045 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 6.6168571 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0432454 :NTO002: TOTAL CHARGE IN SPHERE 2 = 31.6469743 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 120.00000 119.99730 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 6.6175244 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0446885 :OTO002: TOTAL CHARGE IN SPHERE 2 = 31.6465493 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 120.00000 120.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0015790 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0004200 :DIS : CHARGE DISTANCE ( 0.0015790 for atom 1 spin 1) 0.0009995 :BIG check (qbig,qrms,qtot) 0.526D-03 0.817D-03 0.100D-02 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 8.77623 DISTAN 0.0000760 :CHARG: CLM CHARGE TOTAL 3.20591 DISTAN 0.0003027 :REDuction and DMIX in Broyd: 1.0980 0.2000 :INFO : Dynamic rescale 0.358D+01 :INFO : Number of Memory Steps 8 Skipping 469 :INFO : Reduction 9.6948 Expected 0.9948 Next 0.0903 All 10.5934 :INFO : Bounds 0.503D-01 0.200D+00 0.111D+01 0.503D-01 :DIRM : MEMORY 8/8 RESCALE 3.581 RED 9.695 PRED 0.995 NEXT 0.090 :INFO : DMIXM and Projections 0.503D-01 0.903D-01 :DIRP : |BROYD|= 0.581D-04 |PRATT|= 0.788D-04 ANGLE= 60.5 DEGREES :DIRB : |BROYD|= 0.273D-03 |PRATT|= 0.905D-03 ANGLE= 51.4 DEGREES MSEC1 MIXING SCHEME WITH 0.050 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 6.6175218 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0446881 :CTO002: TOTAL CHARGE IN SPHERE 2 = 31.6465510 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 120.00000 120.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14812.661140 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 370.753 0.000 0.000 370.753 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 370.753 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 370.753000000 partial forces ------- FeSe.scf0 -------- --------- :ITE994:994. ITERATION --------- :NATO : 2 INDEPENDEND AND 4 TOTAL ATOMS IN UNITCELL SUBSTANCE: FeSe LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.12881 7.12881 10.43450 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 530.28024 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 80 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.31302E+00 :EFG001: EFG = 0.44638 *10**21 V / m**2 V20 TOT/SRF= 0.38657 -0.05161 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.22319 0.00000 0.00000 -0.22319 0.00000 0.00000 0.00000 -0.22319 0.00000 0.00000 -0.22319 0.00000 0.00000 0.00000 0.44638 0.00000 0.00000 0.44638 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 Se VCOUL-ZERO = 0.13080E+00 :EFG002: EFG = -4.11200 *10**21 V / m**2 V20 TOT/SRF= -3.56110 0.01036 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 2.05600 0.00000 0.00000 2.05600 0.00000 0.00000 0.00000 2.05600 0.00000 0.00000 2.05600 0.00000 0.00000 0.00000 -4.11200 0.00000 0.00000 -4.11200 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 1787.499 0.000 0.000 1787.499 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.5507088E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.5507088E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4434837E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4434837E-03 :DEN : DENSITY INTEGRALS = -6223.984219 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.65984 0.65268 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.42756 -0.65984 -0.76772 v5,v5c,v5x 0.17337 0.65268 -0.47931 :VZERY:v0,v0c,v0x -0.69292 0.00000 -0.69292 v5,v5c,v5x -0.69292 0.00000 -0.69292 :VZERX:v0,v0c,v0x 0.07549 0.75345 -0.67796 v5,v5c,v5x 0.07549 0.75345 -0.67796 ------- FeSe.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5675 E(BOTTOM)= -3.605 E(TOP)= -3.530 LOCAL ORBITAL :E2_0001: E( 2)= 0.2350 E(BOTTOM)= -0.010 E(TOP)= 0.480 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Se :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= 0.3000 APW+lo :E2_0002: E( 2)= -3.1250 E(BOTTOM)= -3.160 E(TOP)= -3.090 LOCAL ORBITAL :E0_0002: E( 0)= -1.0100 E(BOTTOM)= -1.550 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 551LOs: 54 RKM= 7.99 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5712071 -3.5712071 -3.5627347 -3.5627347 -3.5592490 :EIG00006: -3.5573683 -3.1216694 -3.1216099 -3.1211547 -3.1211336 :EIG00011: -3.1207558 -3.1207558 -3.1207080 -3.1207080 -3.1200496 :EIG00016: -3.1200063 -0.6606068 -0.5691778 -0.0391465 0.0781096 :EIG00021: 0.0948200 0.0948200 0.1505290 0.1593663 0.1593663 :EIG00026: 0.2837613 0.2866776 0.3285857 0.3443404 0.3443404 :EIG00031: 0.3776935 0.4276825 0.5279027 0.5279027 0.5881916 :EIG00036: 0.7359353 0.7980269 0.8921055 0.8921055 0.9150003 :EIG00041: 1.2868340 1.3449327 1.3578552 1.3700915 1.3755265 :EIG00046: 1.3789283 1.3789283 1.4300817 1.4678880 1.4678880 :EIG00051: 1.5872150 1.5872150 1.6774405 1.7094500 1.8902920 :EIG00056: 1.9662294 ******************************************************** :KPT : NUMBER OF K-POINTS: 819 ------- FeSe.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00022: 22 0.082127 0.146926 2.00000000 :BAN00023: 23 0.100503 0.157844 2.00000000 :BAN00024: 24 0.121269 0.179341 2.00000000 :BAN00025: 25 0.156522 0.240027 2.00000000 :BAN00026: 26 0.201381 0.287555 2.00000000 :BAN00027: 27 0.222395 0.300103 2.00000000 :BAN00028: 28 0.224549 0.328586 2.00000000 :BAN00029: 29 0.268223 0.358275 1.92533337 :BAN00030: 30 0.268223 0.358275 1.86099229 :BAN00031: 31 0.305720 0.453966 0.11778402 :BAN00032: 32 0.305985 0.455201 0.09589031 :BAN00033: 33 0.392407 0.527903 0.00000000 :BAN00034: 34 0.392407 0.527903 0.00000000 :BAN00035: 35 0.588192 0.851690 0.00000000 :BAN00036: 36 0.695101 0.862359 0.00000000 :BAN00037: 37 0.771386 0.970703 0.00000000 Energy to separate low and high energystates: -0.08915 :NLDA : NUMBER OF ELECTRONS = 60.000 :FLDA : F E R M I - ENERGY = 0.82893 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 60.000 :FER : F E R M I - ENERGY = 0.42260 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.044192 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3852 6.4400 6.1747 0.0345 2.1287 4.3113 0.0000 1.3603 1.2234 1.2398 2.3511 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0625 -0.6212 6.0476 -3.5343 0.0564 -0.6156 0.0065 -0.7517 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3228 0.0523 0.3924 0.1028 6.1182 0.2526 0.0281 0.1457 :VZZ001: EFG INSIDE SPHERE 1 = 0.480057 UP TO R = 2.38000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.647366 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.4031 2.187810.0434 0.0107 0.7446 1.4433 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: 1.2989 -0.5903 0.0147 -0.6847 9.9819 -3.1209 0.0002 -2.7262 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.1042 0.0796 2.1731 0.1000 0.0615 0.2126 0.0105 0.2512 :VZZ002: EFG INSIDE SPHERE 2 = -4.161177 UP TO R = 2.11000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 60.000000 :SUM : SUM OF EIGENVALUES = -103.127740606 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 76.9742236829 = 26.1526967391 sum_i Sigma_oo(i)*n(i)/2= 81.7831492661 *n/2= 81.8016796845 :EORB -0.709623005782 ------- FeSe.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.460383772 Ry :2S 001: 2S -59.385330955 Ry :2PP001: 2P* -51.087404419 Ry :2P 001: 2P -50.169994484 Ry :3S 001: 3S -6.057421708 Ry 2.ATOM Se 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 1416.808 0.000 0.000 -1416.808 :1S 002: 1S -918.024932841 Ry :2S 002: 2S -117.290746902 Ry :2PP002: 2P* -105.138310197 Ry :2P 002: 2P -102.068933113 Ry :3S 002: 3S -14.904121221 Ry :3PP002: 3P* -10.748825953 Ry :3P 002: 3P -10.317278511 Ry ------- FeSe.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.826211 0.000000 14883.053432 14888.879643 :RTO002: 2 54.269202 0.000000 39112.289797 39166.558999 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 6.6168422 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0432586 :NTO002: TOTAL CHARGE IN SPHERE 2 = 31.6469685 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 120.00000 119.99730 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 6.6175218 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0446881 :OTO002: TOTAL CHARGE IN SPHERE 2 = 31.6465510 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 120.00000 120.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0015442 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0004150 :DIS : CHARGE DISTANCE ( 0.0015442 for atom 1 spin 1) 0.0009796 :BIG check (qbig,qrms,qtot) 0.515D-03 0.800D-03 0.980D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 8.77626 DISTAN 0.0000745 :CHARG: CLM CHARGE TOTAL 3.20591 DISTAN 0.0002956 :REDuction and DMIX in Broyd: 1.0980 0.2000 :INFO : Dynamic rescale 0.368D+01 :INFO : Number of Memory Steps 8 Skipping 470 :INFO : Reduction 0.9785 Expected 0.0903 Next 0.0765 All 0.9763 :INFO : Bounds 0.515D-01 0.200D+00 0.131D+01 0.515D-01 :DIRM : MEMORY 8/8 RESCALE 3.681 RED 0.979 PRED 0.090 NEXT 0.077 :INFO : DMIXM and Projections 0.515D-01 0.765D-01 :DIRP : |BROYD|= 0.314D-03 |PRATT|= 0.813D-04 ANGLE= 103.6 DEGREES :DIRB : |BROYD|= 0.108D-02 |PRATT|= 0.906D-03 ANGLE= 130.6 DEGREES MSEC1 MIXING SCHEME WITH 0.051 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 6.6175462 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0447132 :CTO002: TOTAL CHARGE IN SPHERE 2 = 31.6465137 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 120.00000 120.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14812.661143 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 370.691 0.000 0.000 370.691 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 370.691 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 370.691000000 partial forces ------- FeSe.scf0 -------- --------- :ITE995:995. ITERATION --------- :NATO : 2 INDEPENDEND AND 4 TOTAL ATOMS IN UNITCELL SUBSTANCE: FeSe LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.12881 7.12881 10.43450 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 530.28024 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 80 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.31299E+00 :EFG001: EFG = 0.44521 *10**21 V / m**2 V20 TOT/SRF= 0.38556 -0.05166 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.22260 0.00000 0.00000 -0.22260 0.00000 0.00000 0.00000 -0.22260 0.00000 0.00000 -0.22260 0.00000 0.00000 0.00000 0.44521 0.00000 0.00000 0.44521 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 Se VCOUL-ZERO = 0.13079E+00 :EFG002: EFG = -4.10495 *10**21 V / m**2 V20 TOT/SRF= -3.55499 0.01041 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 2.05247 0.00000 0.00000 2.05247 0.00000 0.00000 0.00000 2.05247 0.00000 0.00000 2.05247 0.00000 0.00000 0.00000 -4.10495 0.00000 0.00000 -4.10495 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 1788.265 0.000 0.000 1788.265 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.5508597E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.5508597E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4434944E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4434944E-03 :DEN : DENSITY INTEGRALS = -6223.984422 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.65987 0.65270 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.42757 -0.65987 -0.76770 v5,v5c,v5x 0.17338 0.65270 -0.47932 :VZERY:v0,v0c,v0x -0.69292 0.00000 -0.69292 v5,v5c,v5x -0.69292 0.00000 -0.69292 :VZERX:v0,v0c,v0x 0.07549 0.75345 -0.67796 v5,v5c,v5x 0.07549 0.75345 -0.67796 ------- FeSe.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5675 E(BOTTOM)= -3.605 E(TOP)= -3.530 LOCAL ORBITAL :E2_0001: E( 2)= 0.2350 E(BOTTOM)= -0.010 E(TOP)= 0.480 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Se :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= 0.3000 APW+lo :E2_0002: E( 2)= -3.1250 E(BOTTOM)= -3.160 E(TOP)= -3.090 LOCAL ORBITAL :E0_0002: E( 0)= -1.0100 E(BOTTOM)= -1.550 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 551LOs: 54 RKM= 7.99 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5711819 -3.5711819 -3.5627092 -3.5627092 -3.5592168 :EIG00006: -3.5573359 -3.1216960 -3.1216364 -3.1211813 -3.1211602 :EIG00011: -3.1207853 -3.1207853 -3.1207375 -3.1207375 -3.1200801 :EIG00016: -3.1200368 -0.6606222 -0.5691942 -0.0391541 0.0781065 :EIG00021: 0.0948237 0.0948237 0.1505381 0.1593618 0.1593618 :EIG00026: 0.2837825 0.2866961 0.3286016 0.3443568 0.3443568 :EIG00031: 0.3777131 0.4276815 0.5279106 0.5279106 0.5881813 :EIG00036: 0.7359342 0.7980314 0.8920986 0.8920986 0.9150031 :EIG00041: 1.2868351 1.3449359 1.3578467 1.3700931 1.3755264 :EIG00046: 1.3789184 1.3789184 1.4300742 1.4678885 1.4678885 :EIG00051: 1.5872157 1.5872157 1.6774380 1.7094465 1.8902810 :EIG00056: 1.9662338 ******************************************************** :KPT : NUMBER OF K-POINTS: 819 ------- FeSe.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00022: 22 0.082131 0.146921 2.00000000 :BAN00023: 23 0.100501 0.157853 2.00000000 :BAN00024: 24 0.121270 0.179337 2.00000000 :BAN00025: 25 0.156531 0.240041 2.00000000 :BAN00026: 26 0.201395 0.287577 2.00000000 :BAN00027: 27 0.222400 0.300120 2.00000000 :BAN00028: 28 0.224559 0.328602 2.00000000 :BAN00029: 29 0.268240 0.358288 1.92533892 :BAN00030: 30 0.268240 0.358288 1.86097371 :BAN00031: 31 0.305743 0.453975 0.11778551 :BAN00032: 32 0.306008 0.455209 0.09590186 :BAN00033: 33 0.392426 0.527911 0.00000000 :BAN00034: 34 0.392426 0.527911 0.00000000 :BAN00035: 35 0.588181 0.851682 0.00000000 :BAN00036: 36 0.695106 0.862360 0.00000000 :BAN00037: 37 0.771389 0.970701 0.00000000 Energy to separate low and high energystates: -0.08915 :NLDA : NUMBER OF ELECTRONS = 60.000 :FLDA : F E R M I - ENERGY = 0.82895 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 60.000 :FER : F E R M I - ENERGY = 0.42262 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.044059 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3852 6.4400 6.1745 0.0345 2.1287 4.3113 0.0000 1.3603 1.2234 1.2398 2.3510 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0625 -0.6212 6.0476 -3.5343 0.0564 -0.6157 0.0065 -0.7518 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3228 0.0523 0.3924 0.1028 6.1181 0.2526 0.0281 0.1457 :VZZ001: EFG INSIDE SPHERE 1 = 0.482376 UP TO R = 2.38000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.647447 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.4031 2.187910.0434 0.0107 0.7446 1.4433 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: 1.2989 -0.5904 0.0148 -0.6847 9.9819 -3.1209 0.0002 -2.7263 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.1042 0.0796 2.1731 0.1000 0.0615 0.2126 0.0105 0.2512 :VZZ002: EFG INSIDE SPHERE 2 = -4.162545 UP TO R = 2.11000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 60.000000 :SUM : SUM OF EIGENVALUES = -103.127908764 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 76.9742236829 = 26.1526967391 sum_i Sigma_oo(i)*n(i)/2= 81.7831492661 *n/2= 81.8016796845 :EORB -0.709623005782 ------- FeSe.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.460319010 Ry :2S 001: 2S -59.385272012 Ry :2PP001: 2P* -51.087344303 Ry :2P 001: 2P -50.169934482 Ry :3S 001: 3S -6.057391619 Ry 2.ATOM Se 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 1417.183 0.000 0.000 -1417.183 :1S 002: 1S -918.024952242 Ry :2S 002: 2S -117.290771943 Ry :2PP002: 2P* -105.138334318 Ry :2P 002: 2P -102.068957359 Ry :3S 002: 3S -14.904150567 Ry :3PP002: 3P* -10.748855104 Ry :3P 002: 3P -10.317307630 Ry ------- FeSe.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.826253 0.000000 14883.052997 14888.879250 :RTO002: 2 54.269770 0.000000 39112.289633 39166.559403 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 6.6169463 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0431256 :NTO002: TOTAL CHARGE IN SPHERE 2 = 31.6470494 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 120.00000 119.99730 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 6.6175462 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0447132 :OTO002: TOTAL CHARGE IN SPHERE 2 = 31.6465137 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 120.00000 120.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0017610 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0005079 :DIS : CHARGE DISTANCE ( 0.0017610 for atom 1 spin 1) 0.0011344 :BIG check (qbig,qrms,qtot) 0.587D-03 0.916D-03 0.113D-02 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 8.77607 DISTAN 0.0000819 :CHARG: CLM CHARGE TOTAL 3.20591 DISTAN 0.0003377 :REDuction and DMIX in Broyd: 1.0977 0.2000 :INFO : Dynamic rescale 0.380D+01 :INFO : Number of Memory Steps 8 Skipping 471 :INFO : Reduction 1.1210 Expected 0.0765 Next 0.0699 All 1.1422 :INFO : Bounds 0.451D-01 0.200D+00 0.143D+01 0.451D-01 :DIRM : MEMORY 8/8 RESCALE 3.796 RED 1.121 PRED 0.077 NEXT 0.070 :INFO : DMIXM and Projections 0.451D-01 0.699D-01 :DIRP : |BROYD|= 0.555D-04 |PRATT|= 0.807D-04 ANGLE= 89.3 DEGREES :DIRB : |BROYD|= 0.863D-04 |PRATT|= 0.906D-03 ANGLE= 69.5 DEGREES MSEC1 MIXING SCHEME WITH 0.045 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 6.6175391 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0447137 :CTO002: TOTAL CHARGE IN SPHERE 2 = 31.6465167 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 120.00000 120.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14812.661114 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 371.082 0.000 0.000 371.082 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 371.082 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 371.082000000 partial forces ------- FeSe.scf0 -------- --------- :ITE996:996. ITERATION --------- :NATO : 2 INDEPENDEND AND 4 TOTAL ATOMS IN UNITCELL SUBSTANCE: FeSe LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.12881 7.12881 10.43450 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 530.28024 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 80 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.31299E+00 :EFG001: EFG = 0.44533 *10**21 V / m**2 V20 TOT/SRF= 0.38567 -0.05165 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.22267 0.00000 0.00000 -0.22267 0.00000 0.00000 0.00000 -0.22267 0.00000 0.00000 -0.22267 0.00000 0.00000 0.00000 0.44533 0.00000 0.00000 0.44533 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 Se VCOUL-ZERO = 0.13079E+00 :EFG002: EFG = -4.10495 *10**21 V / m**2 V20 TOT/SRF= -3.55500 0.01041 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 2.05248 0.00000 0.00000 2.05248 0.00000 0.00000 0.00000 2.05248 0.00000 0.00000 2.05248 0.00000 0.00000 0.00000 -4.10495 0.00000 0.00000 -4.10495 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 1788.098 0.000 0.000 1788.098 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.5508139E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.5508139E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4434930E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4434930E-03 :DEN : DENSITY INTEGRALS = -6223.984644 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.65986 0.65270 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.42757 -0.65986 -0.76770 v5,v5c,v5x 0.17338 0.65270 -0.47932 :VZERY:v0,v0c,v0x -0.69292 0.00000 -0.69292 v5,v5c,v5x -0.69292 0.00000 -0.69292 :VZERX:v0,v0c,v0x 0.07549 0.75345 -0.67796 v5,v5c,v5x 0.07549 0.75345 -0.67796 ------- FeSe.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5675 E(BOTTOM)= -3.605 E(TOP)= -3.530 LOCAL ORBITAL :E2_0001: E( 2)= 0.2350 E(BOTTOM)= -0.010 E(TOP)= 0.480 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Se :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= 0.3000 APW+lo :E2_0002: E( 2)= -3.1250 E(BOTTOM)= -3.160 E(TOP)= -3.090 LOCAL ORBITAL :E0_0002: E( 0)= -1.0100 E(BOTTOM)= -1.550 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 551LOs: 54 RKM= 7.99 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5711810 -3.5711810 -3.5627082 -3.5627082 -3.5592178 :EIG00006: -3.5573370 -3.1216924 -3.1216329 -3.1211778 -3.1211567 :EIG00011: -3.1207817 -3.1207817 -3.1207339 -3.1207339 -3.1200764 :EIG00016: -3.1200331 -0.6606204 -0.5691923 -0.0391529 0.0781086 :EIG00021: 0.0948248 0.0948248 0.1505403 0.1593630 0.1593630 :EIG00026: 0.2837821 0.2866957 0.3286033 0.3443571 0.3443571 :EIG00031: 0.3777148 0.4276818 0.5279108 0.5279108 0.5881828 :EIG00036: 0.7359357 0.7980315 0.8920999 0.8920999 0.9150027 :EIG00041: 1.2868349 1.3449358 1.3578477 1.3700931 1.3755266 :EIG00046: 1.3789202 1.3789202 1.4300750 1.4678885 1.4678885 :EIG00051: 1.5872158 1.5872158 1.6774392 1.7094471 1.8902828 :EIG00056: 1.9662342 ******************************************************** :KPT : NUMBER OF K-POINTS: 819 ------- FeSe.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00022: 22 0.082131 0.146923 2.00000000 :BAN00023: 23 0.100502 0.157855 2.00000000 :BAN00024: 24 0.121271 0.179339 2.00000000 :BAN00025: 25 0.156534 0.240043 2.00000000 :BAN00026: 26 0.201396 0.287576 2.00000000 :BAN00027: 27 0.222402 0.300119 2.00000000 :BAN00028: 28 0.224560 0.328603 2.00000000 :BAN00029: 29 0.268240 0.358288 1.92533995 :BAN00030: 30 0.268240 0.358288 1.86097252 :BAN00031: 31 0.305743 0.453975 0.11778622 :BAN00032: 32 0.306008 0.455210 0.09590131 :BAN00033: 33 0.392426 0.527911 0.00000000 :BAN00034: 34 0.392426 0.527911 0.00000000 :BAN00035: 35 0.588183 0.851683 0.00000000 :BAN00036: 36 0.695106 0.862360 0.00000000 :BAN00037: 37 0.771389 0.970702 0.00000000 Energy to separate low and high energystates: -0.08915 :NLDA : NUMBER OF ELECTRONS = 60.000 :FLDA : F E R M I - ENERGY = 0.82895 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 60.000 :FER : F E R M I - ENERGY = 0.42262 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.044058 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3852 6.4400 6.1745 0.0345 2.1287 4.3113 0.0000 1.3603 1.2234 1.2398 2.3510 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0625 -0.6212 6.0476 -3.5343 0.0564 -0.6157 0.0065 -0.7518 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3228 0.0523 0.3924 0.1028 6.1181 0.2527 0.0281 0.1457 :VZZ001: EFG INSIDE SPHERE 1 = 0.481822 UP TO R = 2.38000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.647445 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.4031 2.187910.0434 0.0107 0.7446 1.4433 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: 1.2989 -0.5904 0.0148 -0.6847 9.9819 -3.1209 0.0002 -2.7263 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.1042 0.0796 2.1731 0.1000 0.0615 0.2126 0.0105 0.2512 :VZZ002: EFG INSIDE SPHERE 2 = -4.162539 UP TO R = 2.11000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 60.000000 :SUM : SUM OF EIGENVALUES = -103.127800926 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 76.9742236829 = 26.1526967391 sum_i Sigma_oo(i)*n(i)/2= 81.7831492661 *n/2= 81.8016796845 :EORB -0.709623005782 ------- FeSe.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.460320963 Ry :2S 001: 2S -59.385273878 Ry :2PP001: 2P* -51.087346210 Ry :2P 001: 2P -50.169936384 Ry :3S 001: 3S -6.057391487 Ry 2.ATOM Se 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 1417.082 0.000 0.000 -1417.082 :1S 002: 1S -918.024947589 Ry :2S 002: 2S -117.290767338 Ry :2PP002: 2P* -105.138329694 Ry :2P 002: 2P -102.068952738 Ry :3S 002: 3S -14.904146829 Ry :3PP002: 3P* -10.748851390 Ry :3P 002: 3P -10.317303942 Ry ------- FeSe.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.826240 0.000000 14883.053072 14888.879313 :RTO002: 2 54.269707 0.000000 39112.289612 39166.559318 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 6.6169511 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0431249 :NTO002: TOTAL CHARGE IN SPHERE 2 = 31.6470477 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 120.00000 119.99730 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 6.6175391 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0447137 :OTO002: TOTAL CHARGE IN SPHERE 2 = 31.6465167 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 120.00000 120.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0017524 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0005057 :DIS : CHARGE DISTANCE ( 0.0017524 for atom 1 spin 1) 0.0011290 :BIG check (qbig,qrms,qtot) 0.584D-03 0.912D-03 0.113D-02 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 8.77608 DISTAN 0.0000820 :CHARG: CLM CHARGE TOTAL 3.20591 DISTAN 0.0003364 :REDuction and DMIX in Broyd: 1.0977 0.2000 :INFO : Dynamic rescale 0.393D+01 :INFO : Number of Memory Steps 8 Skipping 472 :INFO : Reduction 0.9982 Expected 0.0699 Next 0.0564 All 0.9960 :INFO : Bounds 0.452D-01 0.200D+00 0.177D+01 0.452D-01 :DIRM : MEMORY 8/8 RESCALE 3.927 RED 0.998 PRED 0.070 NEXT 0.056 :INFO : DMIXM and Projections 0.452D-01 0.564D-01 :DIRP : |BROYD|= 0.437D-03 |PRATT|= 0.839D-04 ANGLE= 62.1 DEGREES :DIRB : |BROYD|= 0.126D-02 |PRATT|= 0.906D-03 ANGLE= 62.5 DEGREES MSEC1 MIXING SCHEME WITH 0.045 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 6.6175929 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0446780 :CTO002: TOTAL CHARGE IN SPHERE 2 = 31.6465256 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 120.00000 120.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14812.661114 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 371.016 0.000 0.000 371.016 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 371.016 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 371.016000000 partial forces ------- FeSe.scf0 -------- --------- :ITE997:997. ITERATION --------- :NATO : 2 INDEPENDEND AND 4 TOTAL ATOMS IN UNITCELL SUBSTANCE: FeSe LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.12881 7.12881 10.43450 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 530.28024 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 80 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.31298E+00 :EFG001: EFG = 0.44546 *10**21 V / m**2 V20 TOT/SRF= 0.38578 -0.05170 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.22273 0.00000 0.00000 -0.22273 0.00000 0.00000 0.00000 -0.22273 0.00000 0.00000 -0.22273 0.00000 0.00000 0.00000 0.44546 0.00000 0.00000 0.44546 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 Se VCOUL-ZERO = 0.13080E+00 :EFG002: EFG = -4.11390 *10**21 V / m**2 V20 TOT/SRF= -3.56274 0.01039 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 2.05695 0.00000 0.00000 2.05695 0.00000 0.00000 0.00000 2.05695 0.00000 0.00000 2.05695 0.00000 0.00000 0.00000 -4.11390 0.00000 0.00000 -4.11390 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 1789.013 0.000 0.000 1789.013 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.5511338E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.5511338E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4435011E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4435011E-03 :DEN : DENSITY INTEGRALS = -6223.981958 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.65990 0.65271 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.42760 -0.65990 -0.76770 v5,v5c,v5x 0.17339 0.65271 -0.47932 :VZERY:v0,v0c,v0x -0.69293 0.00000 -0.69293 v5,v5c,v5x -0.69293 0.00000 -0.69293 :VZERX:v0,v0c,v0x 0.07549 0.75344 -0.67795 v5,v5c,v5x 0.07549 0.75344 -0.67795 ------- FeSe.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5675 E(BOTTOM)= -3.605 E(TOP)= -3.530 LOCAL ORBITAL :E2_0001: E( 2)= 0.2350 E(BOTTOM)= -0.010 E(TOP)= 0.480 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Se :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= 0.3000 APW+lo :E2_0002: E( 2)= -3.1250 E(BOTTOM)= -3.160 E(TOP)= -3.090 LOCAL ORBITAL :E0_0002: E( 0)= -1.0100 E(BOTTOM)= -1.550 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 551LOs: 54 RKM= 7.99 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5712230 -3.5712230 -3.5627505 -3.5627505 -3.5592461 :EIG00006: -3.5573654 -3.1216993 -3.1216398 -3.1211848 -3.1211637 :EIG00011: -3.1207866 -3.1207866 -3.1207388 -3.1207388 -3.1200806 :EIG00016: -3.1200373 -0.6606221 -0.5691937 -0.0391579 0.0780890 :EIG00021: 0.0948083 0.0948083 0.1505045 0.1593543 0.1593543 :EIG00026: 0.2837605 0.2866777 0.3285648 0.3443334 0.3443334 :EIG00031: 0.3776717 0.4276791 0.5278978 0.5278978 0.5881782 :EIG00036: 0.7359202 0.7980249 0.8920941 0.8920941 0.9150042 :EIG00041: 1.2868354 1.3449333 1.3578474 1.3700903 1.3755245 :EIG00046: 1.3789118 1.3789118 1.4300747 1.4678875 1.4678875 :EIG00051: 1.5872133 1.5872133 1.6774287 1.7094445 1.8902762 :EIG00056: 1.9662239 ******************************************************** :KPT : NUMBER OF K-POINTS: 819 ------- FeSe.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00022: 22 0.082117 0.146913 2.00000000 :BAN00023: 23 0.100486 0.157820 2.00000000 :BAN00024: 24 0.121254 0.179327 2.00000000 :BAN00025: 25 0.156498 0.240009 2.00000000 :BAN00026: 26 0.201370 0.287554 2.00000000 :BAN00027: 27 0.222376 0.300105 2.00000000 :BAN00028: 28 0.224537 0.328565 2.00000000 :BAN00029: 29 0.268213 0.358266 1.92532168 :BAN00030: 30 0.268213 0.358266 1.86100826 :BAN00031: 31 0.305713 0.453960 0.11777662 :BAN00032: 32 0.305978 0.455195 0.09589343 :BAN00033: 33 0.392395 0.527898 0.00000000 :BAN00034: 34 0.392395 0.527898 0.00000000 :BAN00035: 35 0.588178 0.851678 0.00000000 :BAN00036: 36 0.695096 0.862355 0.00000000 :BAN00037: 37 0.771382 0.970693 0.00000000 Energy to separate low and high energystates: -0.08916 :NLDA : NUMBER OF ELECTRONS = 60.000 :FLDA : F E R M I - ENERGY = 0.82892 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 60.000 :FER : F E R M I - ENERGY = 0.42259 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.044226 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3853 6.4400 6.1747 0.0345 2.1287 4.3113 0.0000 1.3603 1.2235 1.2399 2.3511 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0625 -0.6212 6.0476 -3.5343 0.0564 -0.6157 0.0065 -0.7518 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3228 0.0523 0.3924 0.1028 6.1182 0.2526 0.0281 0.1457 :VZZ001: EFG INSIDE SPHERE 1 = 0.485051 UP TO R = 2.38000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.647367 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.4031 2.187810.0434 0.0107 0.7446 1.4432 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: 1.2989 -0.5904 0.0148 -0.6846 9.9819 -3.1209 0.0002 -2.7263 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.1042 0.0796 2.1730 0.1000 0.0615 0.2126 0.0105 0.2512 :VZZ002: EFG INSIDE SPHERE 2 = -4.160757 UP TO R = 2.11000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 60.000000 :SUM : SUM OF EIGENVALUES = -103.128815868 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 76.9742236829 = 26.1526967391 sum_i Sigma_oo(i)*n(i)/2= 81.7831492661 *n/2= 81.8016796845 :EORB -0.709623005782 ------- FeSe.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.460376364 Ry :2S 001: 2S -59.385324889 Ry :2PP001: 2P* -51.087397988 Ry :2P 001: 2P -50.169988092 Ry :3S 001: 3S -6.057430159 Ry 2.ATOM Se 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 1417.738 0.000 0.000 -1417.738 :1S 002: 1S -918.024972946 Ry :2S 002: 2S -117.290785882 Ry :2PP002: 2P* -105.138349431 Ry :2P 002: 2P -102.068972309 Ry :3S 002: 3S -14.904152826 Ry :3PP002: 3P* -10.748857367 Ry :3P 002: 3P -10.317309703 Ry ------- FeSe.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.826318 0.000000 14883.052783 14888.879101 :RTO002: 2 54.269743 0.000000 39112.289970 39166.559713 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 6.6167724 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0432926 :NTO002: TOTAL CHARGE IN SPHERE 2 = 31.6469694 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 120.00000 119.99730 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 6.6175929 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0446780 :OTO002: TOTAL CHARGE IN SPHERE 2 = 31.6465256 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 120.00000 120.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0015808 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0004205 :DIS : CHARGE DISTANCE ( 0.0015808 for atom 1 spin 1) 0.0010006 :BIG check (qbig,qrms,qtot) 0.527D-03 0.818D-03 0.100D-02 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 8.77618 DISTAN 0.0000707 :CHARG: CLM CHARGE TOTAL 3.20591 DISTAN 0.0002993 :REDuction and DMIX in Broyd: 1.0980 0.2000 :INFO : Dynamic rescale 0.408D+01 :INFO : Number of Memory Steps 8 Skipping 473 :INFO : Reduction 0.8765 Expected 0.0564 Next 0.0607 All 0.8896 :INFO : Bounds 0.509D-01 0.200D+00 0.165D+01 0.509D-01 :DIRM : MEMORY 8/8 RESCALE 4.080 RED 0.877 PRED 0.056 NEXT 0.061 :INFO : DMIXM and Projections 0.509D-01 0.607D-01 :DIRP : |BROYD|= 0.614D-04 |PRATT|= 0.845D-04 ANGLE= 66.3 DEGREES :DIRB : |BROYD|= 0.202D-03 |PRATT|= 0.906D-03 ANGLE= 56.9 DEGREES MSEC1 MIXING SCHEME WITH 0.051 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 6.6176173 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0446689 :CTO002: TOTAL CHARGE IN SPHERE 2 = 31.6465224 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 120.00000 120.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14812.661149 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 371.275 0.000 0.000 371.275 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 0.000 371.275 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 371.275000000 partial forces ------- FeSe.scf0 -------- --------- :ITE998:998. ITERATION --------- :NATO : 2 INDEPENDEND AND 4 TOTAL ATOMS IN UNITCELL SUBSTANCE: FeSe LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.12881 7.12881 10.43450 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 530.28024 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 80 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.31299E+00 :EFG001: EFG = 0.44521 *10**21 V / m**2 V20 TOT/SRF= 0.38557 -0.05171 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.22261 0.00000 0.00000 -0.22261 0.00000 0.00000 0.00000 -0.22261 0.00000 0.00000 -0.22261 0.00000 0.00000 0.00000 0.44521 0.00000 0.00000 0.44521 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 Se VCOUL-ZERO = 0.13080E+00 :EFG002: EFG = -4.11649 *10**21 V / m**2 V20 TOT/SRF= -3.56498 0.01039 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 2.05824 0.00000 0.00000 2.05824 0.00000 0.00000 0.00000 2.05824 0.00000 0.00000 2.05824 0.00000 0.00000 0.00000 -4.11649 0.00000 0.00000 -4.11649 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 1789.015 0.000 0.000 1789.015 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.5511456E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.5511456E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4435066E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4435066E-03 :DEN : DENSITY INTEGRALS = -6223.981508 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.65991 0.65271 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.42761 -0.65991 -0.76770 v5,v5c,v5x 0.17339 0.65271 -0.47932 :VZERY:v0,v0c,v0x -0.69293 0.00000 -0.69293 v5,v5c,v5x -0.69293 0.00000 -0.69293 :VZERX:v0,v0c,v0x 0.07549 0.75344 -0.67795 v5,v5c,v5x 0.07549 0.75344 -0.67795 ------- FeSe.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5675 E(BOTTOM)= -3.605 E(TOP)= -3.530 LOCAL ORBITAL :E2_0001: E( 2)= 0.2350 E(BOTTOM)= -0.010 E(TOP)= 0.480 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Se :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= 0.3000 APW+lo :E2_0002: E( 2)= -3.1250 E(BOTTOM)= -3.160 E(TOP)= -3.090 LOCAL ORBITAL :E0_0002: E( 0)= -1.0100 E(BOTTOM)= -1.550 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 551LOs: 54 RKM= 7.99 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5712312 -3.5712312 -3.5627587 -3.5627587 -3.5592518 :EIG00006: -3.5573711 -3.1217013 -3.1216418 -3.1211868 -3.1211657 :EIG00011: -3.1207880 -3.1207880 -3.1207402 -3.1207402 -3.1200818 :EIG00016: -3.1200385 -0.6606226 -0.5691943 -0.0391590 0.0780856 :EIG00021: 0.0948055 0.0948055 0.1504982 0.1593528 0.1593528 :EIG00026: 0.2837563 0.2866739 0.3285575 0.3443289 0.3443289 :EIG00031: 0.3776637 0.4276776 0.5278947 0.5278947 0.5881780 :EIG00036: 0.7359177 0.7980238 0.8920932 0.8920932 0.9150045 :EIG00041: 1.2868345 1.3449330 1.3578471 1.3700896 1.3755243 :EIG00046: 1.3789116 1.3789116 1.4300751 1.4678870 1.4678870 :EIG00051: 1.5872122 1.5872122 1.6774276 1.7094442 1.8902753 :EIG00056: 1.9662219 ******************************************************** :KPT : NUMBER OF K-POINTS: 819 ------- FeSe.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00022: 22 0.082114 0.146911 2.00000000 :BAN00023: 23 0.100483 0.157814 2.00000000 :BAN00024: 24 0.121251 0.179325 2.00000000 :BAN00025: 25 0.156492 0.240003 2.00000000 :BAN00026: 26 0.201365 0.287550 2.00000000 :BAN00027: 27 0.222371 0.300101 2.00000000 :BAN00028: 28 0.224534 0.328558 2.00000000 :BAN00029: 29 0.268208 0.358262 1.92531819 :BAN00030: 30 0.268208 0.358262 1.86101374 :BAN00031: 31 0.305707 0.453956 0.11777563 :BAN00032: 32 0.305972 0.455191 0.09589244 :BAN00033: 33 0.392389 0.527895 0.00000000 :BAN00034: 34 0.392389 0.527895 0.00000000 :BAN00035: 35 0.588178 0.851678 0.00000000 :BAN00036: 36 0.695094 0.862354 0.00000000 :BAN00037: 37 0.771380 0.970691 0.00000000 Energy to separate low and high energystates: -0.08916 :NLDA : NUMBER OF ELECTRONS = 60.000 :FLDA : F E R M I - ENERGY = 0.82892 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 60.000 :FER : F E R M I - ENERGY = 0.42259 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.044254 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3853 6.4400 6.1747 0.0345 2.1287 4.3113 0.0000 1.3603 1.2235 1.2399 2.3511 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0625 -0.6212 6.0476 -3.5343 0.0564 -0.6157 0.0065 -0.7518 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3228 0.0523 0.3924 0.1028 6.1183 0.2526 0.0281 0.1457 :VZZ001: EFG INSIDE SPHERE 1 = 0.485683 UP TO R = 2.38000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.647357 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.4031 2.187810.0434 0.0107 0.7445 1.4432 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: 1.2989 -0.5904 0.0148 -0.6846 9.9819 -3.1209 0.0002 -2.7263 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.1042 0.0796 2.1730 0.0999 0.0615 0.2126 0.0105 0.2512 :VZZ002: EFG INSIDE SPHERE 2 = -4.160476 UP TO R = 2.11000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 60.000000 :SUM : SUM OF EIGENVALUES = -103.129021586 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 76.9742236829 = 26.1526967391 sum_i Sigma_oo(i)*n(i)/2= 81.7831492661 *n/2= 81.8016796845 :EORB -0.709623005782 ------- FeSe.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.460383050 Ry :2S 001: 2S -59.385333943 Ry :2PP001: 2P* -51.087406802 Ry :2P 001: 2P -50.169996927 Ry :3S 001: 3S -6.057437902 Ry 2.ATOM Se 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 1417.749 0.000 0.000 -1417.749 :1S 002: 1S -918.024974340 Ry :2S 002: 2S -117.290787006 Ry :2PP002: 2P* -105.138350569 Ry :2P 002: 2P -102.068973444 Ry :3S 002: 3S -14.904154497 Ry :3PP002: 3P* -10.748859032 Ry :3P 002: 3P -10.317311377 Ry ------- FeSe.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.826315 0.000000 14883.052795 14888.879111 :RTO002: 2 54.269776 0.000000 39112.289927 39166.559703 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 6.6167361 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0433209 :NTO002: TOTAL CHARGE IN SPHERE 2 = 31.6469593 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 120.00000 119.99730 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 6.6176173 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0446689 :OTO002: TOTAL CHARGE IN SPHERE 2 = 31.6465224 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 120.00000 120.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0015411 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0004128 :DIS : CHARGE DISTANCE ( 0.0015411 for atom 1 spin 1) 0.0009770 :BIG check (qbig,qrms,qtot) 0.514D-03 0.798D-03 0.977D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 8.77618 DISTAN 0.0000691 :CHARG: CLM CHARGE TOTAL 3.20591 DISTAN 0.0002919 :REDuction and DMIX in Broyd: 1.0980 0.2000 :INFO : Dynamic rescale 0.425D+01 :INFO : Number of Memory Steps 8 Skipping 474 :INFO : Reduction 0.9762 Expected 0.0607 Next 0.0400 All 0.9753 :INFO : Bounds 0.522D-01 0.200D+00 0.250D+01 0.522D-01 :DIRM : MEMORY 8/8 RESCALE 4.252 RED 0.976 PRED 0.061 NEXT 0.040 :INFO : DMIXM and Projections 0.522D-01 0.400D-01 :DIRP : |BROYD|= 0.496D-03 |PRATT|= 0.883D-04 ANGLE= 64.7 DEGREES :DIRB : |BROYD|= 0.167D-02 |PRATT|= 0.907D-03 ANGLE= 55.0 DEGREES MSEC1 MIXING SCHEME WITH 0.052 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 6.6178157 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0445891 :CTO002: TOTAL CHARGE IN SPHERE 2 = 31.6465031 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 120.00000 120.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14812.661155 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 371.266 0.000 0.000 371.266 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 371.266 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 371.266000000 partial forces ------- FeSe.scf0 -------- --------- :ITE999:999. ITERATION --------- :NATO : 2 INDEPENDEND AND 4 TOTAL ATOMS IN UNITCELL SUBSTANCE: FeSe LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.12881 7.12881 10.43450 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 530.28024 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 80 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.31300E+00 :EFG001: EFG = 0.44311 *10**21 V / m**2 V20 TOT/SRF= 0.38374 -0.05175 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.22155 0.00000 0.00000 -0.22155 0.00000 0.00000 0.00000 -0.22155 0.00000 0.00000 -0.22155 0.00000 0.00000 0.00000 0.44311 0.00000 0.00000 0.44311 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 Se VCOUL-ZERO = 0.13080E+00 :EFG002: EFG = -4.13764 *10**21 V / m**2 V20 TOT/SRF= -3.58330 0.01037 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 2.06882 0.00000 0.00000 2.06882 0.00000 0.00000 0.00000 2.06882 0.00000 0.00000 2.06882 0.00000 0.00000 0.00000 -4.13764 0.00000 0.00000 -4.13764 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 1788.697 0.000 0.000 1788.697 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.5511636E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.5511636E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4435490E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4435490E-03 :DEN : DENSITY INTEGRALS = -6223.978272 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.65997 0.65270 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.42767 -0.65997 -0.76770 v5,v5c,v5x 0.17339 0.65270 -0.47931 :VZERY:v0,v0c,v0x -0.69293 0.00000 -0.69293 v5,v5c,v5x -0.69293 0.00000 -0.69293 :VZERX:v0,v0c,v0x 0.07550 0.75345 -0.67795 v5,v5c,v5x 0.07550 0.75345 -0.67795 ------- FeSe.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5675 E(BOTTOM)= -3.605 E(TOP)= -3.530 LOCAL ORBITAL :E2_0001: E( 2)= 0.2350 E(BOTTOM)= -0.010 E(TOP)= 0.480 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Se :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= 0.3000 APW+lo :E2_0002: E( 2)= -3.1250 E(BOTTOM)= -3.160 E(TOP)= -3.090 LOCAL ORBITAL :E0_0002: E( 0)= -1.0100 E(BOTTOM)= -1.550 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 551LOs: 54 RKM= 7.99 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5713009 -3.5713009 -3.5628289 -3.5628289 -3.5593033 :EIG00006: -3.5574226 -3.1217087 -3.1216492 -3.1211944 -3.1211733 :EIG00011: -3.1207909 -3.1207909 -3.1207431 -3.1207431 -3.1200830 :EIG00016: -3.1200397 -0.6606229 -0.5691956 -0.0391662 0.0780591 :EIG00021: 0.0947831 0.0947831 0.1504470 0.1593421 0.1593421 :EIG00026: 0.2837187 0.2866397 0.3284968 0.3442907 0.3442907 :EIG00031: 0.3775966 0.4276664 0.5278689 0.5278689 0.5881786 :EIG00036: 0.7358985 0.7980146 0.8920877 0.8920877 0.9150063 :EIG00041: 1.2868270 1.3449302 1.3578475 1.3700846 1.3755226 :EIG00046: 1.3789128 1.3789128 1.4300806 1.4678835 1.4678835 :EIG00051: 1.5872044 1.5872044 1.6774201 1.7094421 1.8902716 :EIG00056: 1.9662048 ******************************************************** :KPT : NUMBER OF K-POINTS: 819 ------- FeSe.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00022: 22 0.082094 0.146899 2.00000000 :BAN00023: 23 0.100459 0.157763 2.00000000 :BAN00024: 24 0.121227 0.179311 2.00000000 :BAN00025: 25 0.156442 0.239953 2.00000000 :BAN00026: 26 0.201325 0.287511 2.00000000 :BAN00027: 27 0.222336 0.300071 2.00000000 :BAN00028: 28 0.224503 0.328497 2.00000000 :BAN00029: 29 0.268164 0.358227 1.92528943 :BAN00030: 30 0.268164 0.358227 1.86106017 :BAN00031: 31 0.305658 0.453927 0.11776779 :BAN00032: 32 0.305923 0.455163 0.09588261 :BAN00033: 33 0.392338 0.527869 0.00000000 :BAN00034: 34 0.392338 0.527869 0.00000000 :BAN00035: 35 0.588179 0.851676 0.00000000 :BAN00036: 36 0.695078 0.862345 0.00000000 :BAN00037: 37 0.771368 0.970678 0.00000000 Energy to separate low and high energystates: -0.08917 :NLDA : NUMBER OF ELECTRONS = 60.000 :FLDA : F E R M I - ENERGY = 0.82887 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 60.000 :FER : F E R M I - ENERGY = 0.42254 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.044512 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3853 6.4400 6.1750 0.0345 2.1287 4.3113 0.0000 1.3603 1.2236 1.2400 2.3512 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0625 -0.6212 6.0476 -3.5344 0.0564 -0.6157 0.0065 -0.7518 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3228 0.0523 0.3924 0.1028 6.1185 0.2526 0.0281 0.1457 :VZZ001: EFG INSIDE SPHERE 1 = 0.490502 UP TO R = 2.38000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.647259 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.4031 2.187710.0434 0.0107 0.7445 1.4432 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: 1.2989 -0.5904 0.0148 -0.6846 9.9819 -3.1209 0.0002 -2.7264 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.1042 0.0796 2.1729 0.0999 0.0615 0.2126 0.0105 0.2511 :VZZ002: EFG INSIDE SPHERE 2 = -4.157894 UP TO R = 2.11000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 60.000000 :SUM : SUM OF EIGENVALUES = -103.130549438 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 76.9742236829 = 26.1526967391 sum_i Sigma_oo(i)*n(i)/2= 81.7831492661 *n/2= 81.8016796845 :EORB -0.709623005782 ------- FeSe.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.460440606 Ry :2S 001: 2S -59.385413100 Ry :2PP001: 2P* -51.087483753 Ry :2P 001: 2P -50.170074066 Ry :3S 001: 3S -6.057504895 Ry 2.ATOM Se 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 1417.637 0.000 0.000 -1417.637 :1S 002: 1S -918.024972654 Ry :2S 002: 2S -117.290783990 Ry :2PP002: 2P* -105.138347484 Ry :2P 002: 2P -102.068970368 Ry :3S 002: 3S -14.904159103 Ry :3PP002: 3P* -10.748863639 Ry :3P 002: 3P -10.317316134 Ry ------- FeSe.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.826312 0.000000 14883.053009 14888.879322 :RTO002: 2 54.269901 0.000000 39112.289472 39166.559373 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 6.6164163 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0435790 :NTO002: TOTAL CHARGE IN SPHERE 2 = 31.6468611 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 120.00000 119.99730 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 6.6178157 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0445891 :OTO002: TOTAL CHARGE IN SPHERE 2 = 31.6465031 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 120.00000 120.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0011803 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0003339 :DIS : CHARGE DISTANCE ( 0.0011803 for atom 1 spin 1) 0.0007571 :BIG check (qbig,qrms,qtot) 0.393D-03 0.613D-03 0.757D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 8.77618 DISTAN 0.0000574 :CHARG: CLM CHARGE TOTAL 3.20591 DISTAN 0.0002253 :REDuction and DMIX in Broyd: 1.0985 0.2000 :INFO : Dynamic rescale 0.444D+01 :INFO : Number of Memory Steps 8 Skipping 475 :INFO : Reduction 0.8016 Expected 0.0400 Next 0.0515 All 0.7724 :INFO : Bounds 0.675D-01 0.200D+00 0.194D+01 0.675D-01 :DIRM : MEMORY 8/8 RESCALE 4.439 RED 0.802 PRED 0.040 NEXT 0.051 :INFO : DMIXM and Projections 0.675D-01 0.515D-01 :DIRP : |BROYD|= 0.230D-04 |PRATT|= 0.990D-04 ANGLE= 53.7 DEGREES :DIRB : |BROYD|= 0.940D-04 |PRATT|= 0.907D-03 ANGLE= 54.8 DEGREES MSEC1 MIXING SCHEME WITH 0.068 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 6.6178201 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0445872 :CTO002: TOTAL CHARGE IN SPHERE 2 = 31.6465027 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 120.00000 120.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14812.661206 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 371.060 0.000 0.000 371.060 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 0.000 371.060 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 371.060000000 partial forces ------- FeSe.scf0 -------- --------- :ITE001: 1. ITERATION --------- :NATO : 2 INDEPENDEND AND 4 TOTAL ATOMS IN UNITCELL SUBSTANCE: FeSe LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.12881 7.12881 10.43450 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 530.28024 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 80 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.31300E+00 :EFG001: EFG = 0.44287 *10**21 V / m**2 V20 TOT/SRF= 0.38354 -0.05175 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.22144 0.00000 0.00000 -0.22144 0.00000 0.00000 0.00000 -0.22144 0.00000 0.00000 -0.22144 0.00000 0.00000 0.00000 0.44287 0.00000 0.00000 0.44287 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 Se VCOUL-ZERO = 0.13080E+00 :EFG002: EFG = -4.13715 *10**21 V / m**2 V20 TOT/SRF= -3.58287 0.01037 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 2.06857 0.00000 0.00000 2.06857 0.00000 0.00000 0.00000 2.06857 0.00000 0.00000 2.06857 0.00000 0.00000 0.00000 -4.13715 0.00000 0.00000 -4.13715 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 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 0.5511625E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.5511625E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4435544E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4435544E-03 :DEN : DENSITY INTEGRALS = -6223.978283 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.65997 0.65270 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.42767 -0.65997 -0.76770 v5,v5c,v5x 0.17339 0.65270 -0.47931 :VZERY:v0,v0c,v0x -0.69293 0.00000 -0.69293 v5,v5c,v5x -0.69293 0.00000 -0.69293 :VZERX:v0,v0c,v0x 0.07550 0.75345 -0.67795 v5,v5c,v5x 0.07550 0.75345 -0.67795 ------- FeSe.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5675 E(BOTTOM)= -3.605 E(TOP)= -3.530 LOCAL ORBITAL :E2_0001: E( 2)= 0.2350 E(BOTTOM)= -0.010 E(TOP)= 0.480 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Se :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= 0.3000 APW+lo :E2_0002: E( 2)= -3.1250 E(BOTTOM)= -3.160 E(TOP)= -3.090 LOCAL ORBITAL :E0_0002: E( 0)= -1.0100 E(BOTTOM)= -1.550 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 551LOs: 54 RKM= 7.99 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5713037 -3.5713037 -3.5628318 -3.5628318 -3.5593051 :EIG00006: -3.5574244 -3.1217072 -3.1216477 -3.1211929 -3.1211718 :EIG00011: -3.1207896 -3.1207896 -3.1207418 -3.1207418 -3.1200817 :EIG00016: -3.1200384 -0.6606226 -0.5691953 -0.0391665 0.0780581 :EIG00021: 0.0947824 0.0947824 0.1504450 0.1593418 0.1593418 :EIG00026: 0.2837173 0.2866383 0.3284943 0.3442892 0.3442892 :EIG00031: 0.3775938 0.4276658 0.5278681 0.5278681 0.5881787 :EIG00036: 0.7358978 0.7980142 0.8920875 0.8920875 0.9150063 :EIG00041: 1.2868266 1.3449297 1.3578475 1.3700844 1.3755224 :EIG00046: 1.3789129 1.3789129 1.4300808 1.4678833 1.4678833 :EIG00051: 1.5872040 1.5872040 1.6774197 1.7094421 1.8902716 :EIG00056: 1.9662039 ******************************************************** :KPT : NUMBER OF K-POINTS: 819 ------- FeSe.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00022: 22 0.082093 0.146898 2.00000000 :BAN00023: 23 0.100458 0.157761 2.00000000 :BAN00024: 24 0.121226 0.179311 2.00000000 :BAN00025: 25 0.156440 0.239951 2.00000000 :BAN00026: 26 0.201323 0.287510 2.00000000 :BAN00027: 27 0.222335 0.300070 2.00000000 :BAN00028: 28 0.224502 0.328494 2.00000000 :BAN00029: 29 0.268163 0.358226 1.92528815 :BAN00030: 30 0.268163 0.358226 1.86106203 :BAN00031: 31 0.305657 0.453926 0.11776755 :BAN00032: 32 0.305922 0.455162 0.09588227 :BAN00033: 33 0.392336 0.527868 0.00000000 :BAN00034: 34 0.392336 0.527868 0.00000000 :BAN00035: 35 0.588179 0.851676 0.00000000 :BAN00036: 36 0.695077 0.862344 0.00000000 :BAN00037: 37 0.771368 0.970677 0.00000000 Energy to separate low and high energystates: -0.08917 :NLDA : NUMBER OF ELECTRONS = 60.000 :FLDA : F E R M I - ENERGY = 0.82887 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 60.000 :FER : F E R M I - ENERGY = 0.42254 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.044523 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3853 6.4400 6.1750 0.0345 2.1287 4.3113 0.0000 1.3603 1.2236 1.2400 2.3512 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0625 -0.6212 6.0476 -3.5344 0.0564 -0.6157 0.0065 -0.7518 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3228 0.0523 0.3924 0.1028 6.1186 0.2526 0.0281 0.1457 :VZZ001: EFG INSIDE SPHERE 1 = 0.490789 UP TO R = 2.38000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.647254 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.4031 2.187710.0434 0.0107 0.7445 1.4432 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: 1.2989 -0.5904 0.0148 -0.6846 9.9819 -3.1209 0.0002 -2.7264 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.1042 0.0796 2.1729 0.0999 0.0615 0.2126 0.0105 0.2511 :VZZ002: EFG INSIDE SPHERE 2 = -4.157902 UP TO R = 2.11000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 60.000000 :SUM : SUM OF EIGENVALUES = -103.130575931 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 76.9742236829 = 26.1526967391 sum_i Sigma_oo(i)*n(i)/2= 81.7831492661 *n/2= 81.8016796845 :EORB -0.709623005782 ------- FeSe.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.460441949 Ry :2S 001: 2S -59.385415966 Ry :2PP001: 2P* -51.087486448 Ry :2P 001: 2P -50.170076776 Ry :3S 001: 3S -6.057507569 Ry 2.ATOM Se 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 1417.623 0.000 0.000 -1417.623 :1S 002: 1S -918.024968546 Ry :2S 002: 2S -117.290780563 Ry :2PP002: 2P* -105.138343916 Ry :2P 002: 2P -102.068966820 Ry :3S 002: 3S -14.904157646 Ry :3PP002: 3P* -10.748862185 Ry :3P 002: 3P -10.317314718 Ry ------- FeSe.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.826311 0.000000 14883.053008 14888.879319 :RTO002: 2 54.269887 0.000000 39112.289409 39166.559297 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 6.6164058 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0435894 :NTO002: TOTAL CHARGE IN SPHERE 2 = 31.6468560 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 120.00000 119.99730 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 6.6178201 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0445872 :OTO002: TOTAL CHARGE IN SPHERE 2 = 31.6465027 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 120.00000 120.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0011647 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0003298 :DIS : CHARGE DISTANCE ( 0.0011647 for atom 1 spin 1) 0.0007472 :BIG check (qbig,qrms,qtot) 0.388D-03 0.605D-03 0.747D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 8.77617 DISTAN 0.0000566 :CHARG: CLM CHARGE TOTAL 3.20591 DISTAN 0.0002223 :REDuction and DMIX in Broyd: 1.0985 0.2000 :INFO : Dynamic rescale 0.465D+01 :INFO : Number of Memory Steps 8 Skipping 476 :INFO : Reduction 0.9867 Expected 0.0515 Next 0.0471 All 0.9867 :INFO : Bounds 0.684D-01 0.200D+00 0.212D+01 0.684D-01 :DIRM : MEMORY 8/8 RESCALE 4.655 RED 0.987 PRED 0.051 NEXT 0.047 :INFO : DMIXM and Projections 0.684D-01 0.471D-01 :DIRP : |BROYD|= 0.152D-03 |PRATT|= 0.104D-03 ANGLE= 61.3 DEGREES :DIRB : |BROYD|= 0.483D-03 |PRATT|= 0.908D-03 ANGLE= 57.1 DEGREES MSEC1 MIXING SCHEME WITH 0.068 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 6.6178343 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0445794 :CTO002: TOTAL CHARGE IN SPHERE 2 = 31.6465034 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 120.00000 120.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14812.661208 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 371.045 0.000 0.000 371.045 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 0.000 371.045 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 371.045000000 partial forces ------- FeSe.scf0 -------- --------- :ITE002: 2. ITERATION --------- :NATO : 2 INDEPENDEND AND 4 TOTAL ATOMS IN UNITCELL SUBSTANCE: FeSe LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.12881 7.12881 10.43450 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 530.28024 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 80 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.31301E+00 :EFG001: EFG = 0.44179 *10**21 V / m**2 V20 TOT/SRF= 0.38260 -0.05175 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.22090 0.00000 0.00000 -0.22090 0.00000 0.00000 0.00000 -0.22090 0.00000 0.00000 -0.22090 0.00000 0.00000 0.00000 0.44179 0.00000 0.00000 0.44179 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 Se VCOUL-ZERO = 0.13080E+00 :EFG002: EFG = -4.13359 *10**21 V / m**2 V20 TOT/SRF= -3.57979 0.01038 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 2.06679 0.00000 0.00000 2.06679 0.00000 0.00000 0.00000 2.06679 0.00000 0.00000 2.06679 0.00000 0.00000 0.00000 -4.13359 0.00000 0.00000 -4.13359 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 1788.683 0.000 0.000 1788.683 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.5511975E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.5511975E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4435795E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4435795E-03 :DEN : DENSITY INTEGRALS = -6223.978173 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.65997 0.65269 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.42767 -0.65997 -0.76770 v5,v5c,v5x 0.17339 0.65269 -0.47931 :VZERY:v0,v0c,v0x -0.69293 0.00000 -0.69293 v5,v5c,v5x -0.69293 0.00000 -0.69293 :VZERX:v0,v0c,v0x 0.07550 0.75345 -0.67795 v5,v5c,v5x 0.07550 0.75345 -0.67795 ------- FeSe.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5675 E(BOTTOM)= -3.605 E(TOP)= -3.530 LOCAL ORBITAL :E2_0001: E( 2)= 0.2350 E(BOTTOM)= -0.010 E(TOP)= 0.480 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Se :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= 0.3000 APW+lo :E2_0002: E( 2)= -3.1250 E(BOTTOM)= -3.160 E(TOP)= -3.090 LOCAL ORBITAL :E0_0002: E( 0)= -1.0100 E(BOTTOM)= -1.550 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 551LOs: 54 RKM= 7.99 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5713188 -3.5713188 -3.5628470 -3.5628470 -3.5593143 :EIG00006: -3.5574337 -3.1217006 -3.1216410 -3.1211863 -3.1211652 :EIG00011: -3.1207839 -3.1207839 -3.1207361 -3.1207361 -3.1200763 :EIG00016: -3.1200330 -0.6606218 -0.5691941 -0.0391680 0.0780520 :EIG00021: 0.0947778 0.0947778 0.1504332 0.1593400 0.1593400 :EIG00026: 0.2837097 0.2866315 0.3284809 0.3442813 0.3442813 :EIG00031: 0.3775786 0.4276635 0.5278639 0.5278639 0.5881784 :EIG00036: 0.7358933 0.7980120 0.8920858 0.8920858 0.9150064 :EIG00041: 1.2868248 1.3449274 1.3578478 1.3700829 1.3755210 :EIG00046: 1.3789114 1.3789114 1.4300816 1.4678826 1.4678826 :EIG00051: 1.5872025 1.5872025 1.6774173 1.7094415 1.8902710 :EIG00056: 1.9661995 ******************************************************** :KPT : NUMBER OF K-POINTS: 819 ------- FeSe.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00022: 22 0.082089 0.146896 2.00000000 :BAN00023: 23 0.100452 0.157750 2.00000000 :BAN00024: 24 0.121222 0.179308 2.00000000 :BAN00025: 25 0.156428 0.239939 2.00000000 :BAN00026: 26 0.201315 0.287502 2.00000000 :BAN00027: 27 0.222326 0.300064 2.00000000 :BAN00028: 28 0.224495 0.328481 2.00000000 :BAN00029: 29 0.268154 0.358218 1.92528511 :BAN00030: 30 0.268154 0.358218 1.86107974 :BAN00031: 31 0.305646 0.453921 0.11777058 :BAN00032: 32 0.305911 0.455156 0.09588400 :BAN00033: 33 0.392326 0.527864 0.00000000 :BAN00034: 34 0.392326 0.527864 0.00000000 :BAN00035: 35 0.588178 0.851675 0.00000000 :BAN00036: 36 0.695073 0.862342 0.00000000 :BAN00037: 37 0.771364 0.970675 0.00000000 Energy to separate low and high energystates: -0.08917 :NLDA : NUMBER OF ELECTRONS = 60.000 :FLDA : F E R M I - ENERGY = 0.82886 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 60.000 :FER : F E R M I - ENERGY = 0.42253 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.044579 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3853 6.4400 6.1751 0.0345 2.1287 4.3113 0.0000 1.3603 1.2236 1.2400 2.3512 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0625 -0.6212 6.0476 -3.5344 0.0564 -0.6156 0.0065 -0.7518 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3228 0.0523 0.3924 0.1028 6.1186 0.2526 0.0281 0.1456 :VZZ001: EFG INSIDE SPHERE 1 = 0.492322 UP TO R = 2.38000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.647224 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.4031 2.187710.0434 0.0107 0.7445 1.4432 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: 1.2989 -0.5904 0.0148 -0.6846 9.9819 -3.1209 0.0002 -2.7263 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.1042 0.0796 2.1729 0.0999 0.0615 0.2126 0.0105 0.2511 :VZZ002: EFG INSIDE SPHERE 2 = -4.157744 UP TO R = 2.11000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 60.000000 :SUM : SUM OF EIGENVALUES = -103.130752489 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 76.9742236829 = 26.1526967391 sum_i Sigma_oo(i)*n(i)/2= 81.7831492661 *n/2= 81.8016796845 :EORB -0.709623005782 ------- FeSe.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.460451192 Ry :2S 001: 2S -59.385430889 Ry :2PP001: 2P* -51.087500741 Ry :2P 001: 2P -50.170091123 Ry :3S 001: 3S -6.057521317 Ry 2.ATOM Se 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 1417.656 0.000 0.000 -1417.656 :1S 002: 1S -918.024952683 Ry :2S 002: 2S -117.290767330 Ry :2PP002: 2P* -105.138330154 Ry :2P 002: 2P -102.068953131 Ry :3S 002: 3S -14.904151480 Ry :3PP002: 3P* -10.748856032 Ry :3P 002: 3P -10.317308696 Ry ------- FeSe.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.826327 0.000000 14883.052943 14888.879270 :RTO002: 2 54.269823 0.000000 39112.289201 39166.559024 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 6.6163510 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0436462 :NTO002: TOTAL CHARGE IN SPHERE 2 = 31.6468266 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 120.00000 119.99730 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 6.6178343 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0445794 :OTO002: TOTAL CHARGE IN SPHERE 2 = 31.6465034 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 120.00000 120.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0010913 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0003033 :DIS : CHARGE DISTANCE ( 0.0010913 for atom 1 spin 1) 0.0006973 :BIG check (qbig,qrms,qtot) 0.364D-03 0.566D-03 0.697D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 8.77615 DISTAN 0.0000527 :CHARG: CLM CHARGE TOTAL 3.20591 DISTAN 0.0002076 :REDuction and DMIX in Broyd: 1.0986 0.2000 :INFO : Dynamic rescale 0.645D+01 :INFO : Number of Memory Steps 8 Skipping 477 :INFO : Reduction 0.9318 Expected 0.0471 Next 0.1734 All 0.9337 :INFO : Bounds 0.733D-01 0.200D+00 0.577D+00 0.733D-01 :DIRM : MEMORY 8/8 RESCALE 6.452 RED 0.932 PRED 0.047 NEXT 0.173 :INFO : DMIXM and Projections 0.733D-01 0.173D+00 :DIRP : |BROYD|= 0.168D-02 |PRATT|= 0.143D-03 ANGLE= 59.0 DEGREES :DIRB : |BROYD|= 0.536D-02 |PRATT|= 0.913D-03 ANGLE= 53.2 DEGREES MSEC1 MIXING SCHEME WITH 0.073 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 6.6181766 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0444015 :CTO002: TOTAL CHARGE IN SPHERE 2 = 31.6465102 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 120.00000 120.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14812.661219 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 371.027 0.000 0.000 371.027 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 0.000 371.027 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 371.027000000 partial forces ------- FeSe.scf0 -------- --------- :ITE003: 3. ITERATION --------- :NATO : 2 INDEPENDEND AND 4 TOTAL ATOMS IN UNITCELL SUBSTANCE: FeSe LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.12881 7.12881 10.43450 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 530.28024 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 80 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.31305E+00 :EFG001: EFG = 0.43460 *10**21 V / m**2 V20 TOT/SRF= 0.37637 -0.05177 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.21730 0.00000 0.00000 -0.21730 0.00000 0.00000 0.00000 -0.21730 0.00000 0.00000 -0.21730 0.00000 0.00000 0.00000 0.43460 0.00000 0.00000 0.43460 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 Se VCOUL-ZERO = 0.13081E+00 :EFG002: EFG = -4.15619 *10**21 V / m**2 V20 TOT/SRF= -3.59936 0.01032 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 2.07809 0.00000 0.00000 2.07809 0.00000 0.00000 0.00000 2.07809 0.00000 0.00000 2.07809 0.00000 0.00000 0.00000 -4.15619 0.00000 0.00000 -4.15619 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 1788.286 0.000 0.000 1788.286 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.5513078E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.5513078E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4437392E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4437392E-03 :DEN : DENSITY INTEGRALS = -6223.970808 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.66006 0.65266 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.42778 -0.66006 -0.76773 v5,v5c,v5x 0.17338 0.65266 -0.47928 :VZERY:v0,v0c,v0x -0.69295 0.00000 -0.69295 v5,v5c,v5x -0.69295 0.00000 -0.69295 :VZERX:v0,v0c,v0x 0.07551 0.75345 -0.67794 v5,v5c,v5x 0.07551 0.75345 -0.67794 ------- FeSe.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5675 E(BOTTOM)= -3.605 E(TOP)= -3.530 LOCAL ORBITAL :E2_0001: E( 2)= 0.2350 E(BOTTOM)= -0.010 E(TOP)= 0.480 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Se :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= 0.3000 APW+lo :E2_0002: E( 2)= -3.1250 E(BOTTOM)= -3.160 E(TOP)= -3.090 LOCAL ORBITAL :E0_0002: E( 0)= -1.0100 E(BOTTOM)= -1.550 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 551LOs: 54 RKM= 7.99 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5715242 -3.5715242 -3.5630540 -3.5630540 -3.5594684 :EIG00006: -3.5575881 -3.1216730 -3.1216135 -3.1211591 -3.1211381 :EIG00011: -3.1207510 -3.1207510 -3.1207032 -3.1207032 -3.1200413 :EIG00016: -3.1199980 -0.6606088 -0.5691804 -0.0391820 0.0779794 :EIG00021: 0.0947131 0.0947131 0.1502837 0.1593147 0.1593147 :EIG00026: 0.2835944 0.2865290 0.3283037 0.3441668 0.3441668 :EIG00031: 0.3773809 0.4276378 0.5277962 0.5277962 0.5881828 :EIG00036: 0.7358384 0.7979821 0.8920726 0.8920726 0.9150064 :EIG00041: 1.2868064 1.3449111 1.3578554 1.3700665 1.3755124 :EIG00046: 1.3789085 1.3789085 1.4300965 1.4678743 1.4678743 :EIG00051: 1.5871841 1.5871841 1.6773958 1.7094359 1.8902693 :EIG00056: 1.9661473 ******************************************************** :KPT : NUMBER OF K-POINTS: 819 ------- FeSe.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00022: 22 0.082031 0.146865 2.00000000 :BAN00023: 23 0.100387 0.157602 2.00000000 :BAN00024: 24 0.121157 0.179272 2.00000000 :BAN00025: 25 0.156308 0.239791 2.00000000 :BAN00026: 26 0.201195 0.287384 2.00000000 :BAN00027: 27 0.222222 0.299975 2.00000000 :BAN00028: 28 0.224401 0.328304 2.00000000 :BAN00029: 29 0.268024 0.358115 1.92519776 :BAN00030: 30 0.268024 0.358115 1.86121956 :BAN00031: 31 0.305500 0.453841 0.11773846 :BAN00032: 32 0.305765 0.455078 0.09584422 :BAN00033: 33 0.392177 0.527796 0.00000000 :BAN00034: 34 0.392177 0.527796 0.00000000 :BAN00035: 35 0.588183 0.851671 0.00000000 :BAN00036: 36 0.695026 0.862316 0.00000000 :BAN00037: 37 0.771326 0.970640 0.00000000 Energy to separate low and high energystates: -0.08918 :NLDA : NUMBER OF ELECTRONS = 60.000 :FLDA : F E R M I - ENERGY = 0.82874 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 60.000 :FER : F E R M I - ENERGY = 0.42240 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.045378 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3853 6.4399 6.1759 0.0345 2.1287 4.3112 0.0000 1.3603 1.2239 1.2402 2.3515 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0625 -0.6212 6.0476 -3.5346 0.0565 -0.6156 0.0065 -0.7517 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3228 0.0523 0.3923 0.1027 6.1195 0.2524 0.0281 0.1456 :VZZ001: EFG INSIDE SPHERE 1 = 0.504724 UP TO R = 2.38000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.646853 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.4031 2.187310.0434 0.0107 0.7444 1.4430 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: 1.2989 -0.5903 0.0147 -0.6846 9.9819 -3.1208 0.0002 -2.7262 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.1042 0.0796 2.1726 0.0999 0.0615 0.2124 0.0104 0.2510 :VZZ002: EFG INSIDE SPHERE 2 = -4.152056 UP TO R = 2.11000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 60.000000 :SUM : SUM OF EIGENVALUES = -103.134278330 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 76.9742236829 = 26.1526967391 sum_i Sigma_oo(i)*n(i)/2= 81.7831492661 *n/2= 81.8016796845 :EORB -0.709623005782 ------- FeSe.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.460656112 Ry :2S 001: 2S -59.385682217 Ry :2PP001: 2P* -51.087747760 Ry :2P 001: 2P -50.170338499 Ry :3S 001: 3S -6.057719825 Ry 2.ATOM Se 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 1417.713 0.000 0.000 -1417.713 :1S 002: 1S -918.024899719 Ry :2S 002: 2S -117.290713667 Ry :2PP002: 2P* -105.138275984 Ry :2P 002: 2P -102.068899031 Ry :3S 002: 3S -14.904119804 Ry :3PP002: 3P* -10.748824510 Ry :3P 002: 3P -10.317277677 Ry ------- FeSe.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.826381 0.000000 14883.053320 14888.879701 :RTO002: 2 54.269391 0.000000 39112.288304 39166.557694 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 6.6154950 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0444450 :NTO002: TOTAL CHARGE IN SPHERE 2 = 31.6464558 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 120.00000 119.99730 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 6.6181766 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0444015 :OTO002: TOTAL CHARGE IN SPHERE 2 = 31.6465102 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 120.00000 120.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0000688 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000784 :DIS : CHARGE DISTANCE ( 0.0000784 for atom 2 spin 1) 0.0000736 :BIG check (qbig,qrms,qtot) 0.261D-04 0.522D-04 0.736D-04 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 8.77625 DISTAN 0.0000346 :CHARG: CLM CHARGE TOTAL 3.20592 DISTAN 0.0000234 :REDuction and DMIX in Broyd: 1.0999 0.2000 :INFO : Dynamic rescale 0.519D+01 :INFO : Number of Memory Steps 8 Skipping 478 :INFO : Reduction 0.4720 Expected 0.1734 Next 0.9467 All 0.1393 :INFO : Bounds 0.147D+00 0.200D+00 0.106D+00 0.106D+00 :DIRM : MEMORY 8/8 RESCALE 5.185 RED 0.472 PRED 0.173 NEXT 0.947 :INFO : DMIXM and Projections 0.106D+00 0.947D+00 :DIRP : |BROYD|= 0.218D-03 |PRATT|= 0.109D-03 ANGLE= 19.5 DEGREES :DIRB : |BROYD|= 0.324D-03 |PRATT|= 0.183D-03 ANGLE= 23.0 DEGREES MSEC1 MIXING SCHEME WITH 0.106 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 6.6181623 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0444139 :CTO002: TOTAL CHARGE IN SPHERE 2 = 31.6465050 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 120.00000 120.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14812.661389 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 370.573 0.000 0.000 370.573 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 370.573 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 370.573000000 partial forces ------- FeSe.scf0 -------- --------- :ITE004: 4. ITERATION --------- :NATO : 2 INDEPENDEND AND 4 TOTAL ATOMS IN UNITCELL SUBSTANCE: FeSe LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.12881 7.12881 10.43450 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 530.28024 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 80 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.31304E+00 :EFG001: EFG = 0.43274 *10**21 V / m**2 V20 TOT/SRF= 0.37476 -0.05177 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.21637 0.00000 0.00000 -0.21637 0.00000 0.00000 0.00000 -0.21637 0.00000 0.00000 -0.21637 0.00000 0.00000 0.00000 0.43274 0.00000 0.00000 0.43274 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 Se VCOUL-ZERO = 0.13081E+00 :EFG002: EFG = -4.14698 *10**21 V / m**2 V20 TOT/SRF= -3.59139 0.01034 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 2.07349 0.00000 0.00000 2.07349 0.00000 0.00000 0.00000 2.07349 0.00000 0.00000 2.07349 0.00000 0.00000 0.00000 -4.14698 0.00000 0.00000 -4.14698 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 1788.637 0.000 0.000 1788.637 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.5512138E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.5512138E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4437535E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4437535E-03 :DEN : DENSITY INTEGRALS = -6223.969874 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.66005 0.65267 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.42778 -0.66005 -0.76773 v5,v5c,v5x 0.17339 0.65267 -0.47928 :VZERY:v0,v0c,v0x -0.69295 0.00000 -0.69295 v5,v5c,v5x -0.69295 0.00000 -0.69295 :VZERX:v0,v0c,v0x 0.07551 0.75346 -0.67794 v5,v5c,v5x 0.07551 0.75346 -0.67794 ------- FeSe.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5675 E(BOTTOM)= -3.605 E(TOP)= -3.530 LOCAL ORBITAL :E2_0001: E( 2)= 0.2350 E(BOTTOM)= -0.010 E(TOP)= 0.480 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Se :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= 0.3000 APW+lo :E2_0002: E( 2)= -3.1250 E(BOTTOM)= -3.160 E(TOP)= -3.090 LOCAL ORBITAL :E0_0002: E( 0)= -1.0100 E(BOTTOM)= -1.550 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 551LOs: 54 RKM= 7.99 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5715317 -3.5715317 -3.5630615 -3.5630615 -3.5594716 :EIG00006: -3.5575913 -3.1216798 -3.1216203 -3.1211659 -3.1211448 :EIG00011: -3.1207601 -3.1207601 -3.1207122 -3.1207122 -3.1200511 :EIG00016: -3.1200078 -0.6606119 -0.5691833 -0.0391845 0.0779729 :EIG00021: 0.0947084 0.0947084 0.1502754 0.1593113 0.1593113 :EIG00026: 0.2835901 0.2865261 0.3282952 0.3441622 0.3441622 :EIG00031: 0.3773730 0.4276379 0.5277945 0.5277945 0.5881798 :EIG00036: 0.7358335 0.7979804 0.8920698 0.8920698 0.9150047 :EIG00041: 1.2868060 1.3449114 1.3578540 1.3700651 1.3755120 :EIG00046: 1.3789029 1.3789029 1.4300932 1.4678749 1.4678749 :EIG00051: 1.5871850 1.5871850 1.6773978 1.7094328 1.8902690 :EIG00056: 1.9661448 ******************************************************** :KPT : NUMBER OF K-POINTS: 819 ------- FeSe.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00022: 22 0.082027 0.146861 2.00000000 :BAN00023: 23 0.100382 0.157594 2.00000000 :BAN00024: 24 0.121151 0.179268 2.00000000 :BAN00025: 25 0.156304 0.239783 2.00000000 :BAN00026: 26 0.201190 0.287380 2.00000000 :BAN00027: 27 0.222215 0.299973 2.00000000 :BAN00028: 28 0.224395 0.328295 2.00000000 :BAN00029: 29 0.268019 0.358110 1.92519408 :BAN00030: 30 0.268019 0.358110 1.86122584 :BAN00031: 31 0.305494 0.453837 0.11773612 :BAN00032: 32 0.305759 0.455075 0.09584396 :BAN00033: 33 0.392172 0.527795 0.00000000 :BAN00034: 34 0.392172 0.527795 0.00000000 :BAN00035: 35 0.588180 0.851667 0.00000000 :BAN00036: 36 0.695025 0.862316 0.00000000 :BAN00037: 37 0.771325 0.970638 0.00000000 Energy to separate low and high energystates: -0.08918 :NLDA : NUMBER OF ELECTRONS = 60.000 :FLDA : F E R M I - ENERGY = 0.82873 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 60.000 :FER : F E R M I - ENERGY = 0.42216 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.046512 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3852 6.4399 6.1771 0.0345 2.1286 4.3113 0.0000 1.3641 1.2252 1.2394 2.3484 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0625 -0.6212 6.0476 -3.5346 0.0565 -0.6156 0.0065 -0.7517 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3228 0.0522 0.3923 0.1026 6.1207 0.2522 0.0281 0.1456 :VZZ001: EFG INSIDE SPHERE 1 = 0.455887 UP TO R = 2.38000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.645771 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.4030 2.186310.0434 0.0107 0.7440 1.4422 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: 1.2989 -0.5903 0.0147 -0.6846 9.9819 -3.1209 0.0002 -2.7262 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.1041 0.0794 2.1715 0.0999 0.0615 0.2121 0.0105 0.2509 :VZZ002: EFG INSIDE SPHERE 2 = -4.163828 UP TO R = 2.11000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 60.000000 :SUM : SUM OF EIGENVALUES = -103.138377123 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.0122353595 = 26.1572760327 sum_i Sigma_oo(i)*n(i)/2= 81.811975432 *n/2= 81.804027686 :EORB -0.70438054178 ------- FeSe.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.460660158 Ry :2S 001: 2S -59.385687459 Ry :2PP001: 2P* -51.087752817 Ry :2P 001: 2P -50.170343572 Ry :3S 001: 3S -6.057725804 Ry 2.ATOM Se 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 1417.886 0.000 0.000 -1417.886 :1S 002: 1S -918.024915784 Ry :2S 002: 2S -117.290729488 Ry :2PP002: 2P* -105.138292020 Ry :2P 002: 2P -102.068915036 Ry :3S 002: 3S -14.904128414 Ry :3PP002: 3P* -10.748833054 Ry :3P 002: 3P -10.317286054 Ry ------- FeSe.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.826149 0.000000 14883.053377 14888.879526 :RTO002: 2 54.266571 0.000000 39112.288618 39166.555189 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 6.6153923 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0455792 :NTO002: TOTAL CHARGE IN SPHERE 2 = 31.6453730 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 120.00000 119.99730 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 6.6181623 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0444139 :OTO002: TOTAL CHARGE IN SPHERE 2 = 31.6465050 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 120.00000 120.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0011138 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0010046 :DIS : CHARGE DISTANCE ( 0.0011138 for atom 1 spin 1) 0.0010592 :BIG check (qbig,qrms,qtot) 0.371D-03 0.750D-03 0.106D-02 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 8.77619 DISTAN 0.0001895 :CHARG: CLM CHARGE TOTAL 3.20592 DISTAN 0.0002751 :REDuction and DMIX in Broyd: 1.0979 0.2000 :INFO : Dynamic rescale 0.488D+01 :INFO : Number of Memory Steps 8 Skipping 479 :INFO : Reduction 9.1815 Expected 0.9467 Next 0.0951 All 10.1325 :INFO : Bounds 0.528D-01 0.200D+00 0.105D+01 0.528D-01 :DIRM : MEMORY 8/8 RESCALE 4.885 RED 9.181 PRED 0.947 NEXT 0.095 :INFO : DMIXM and Projections 0.528D-01 0.951D-01 :DIRP : |BROYD|= 0.135D-03 |PRATT|= 0.281D-03 ANGLE= 102.7 DEGREES :DIRB : |BROYD|= 0.196D-03 |PRATT|= 0.906D-03 ANGLE= 116.4 DEGREES MSEC1 MIXING SCHEME WITH 0.053 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 6.6181641 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0444070 :CTO002: TOTAL CHARGE IN SPHERE 2 = 31.6465110 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 120.00000 120.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14812.659889 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 370.751 0.000 0.000 370.751 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 370.751 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 370.751000000 partial forces ------- FeSe.scf0 -------- --------- :ITE005: 5. ITERATION --------- :NATO : 2 INDEPENDEND AND 4 TOTAL ATOMS IN UNITCELL SUBSTANCE: FeSe LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.12881 7.12881 10.43450 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 530.28024 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 80 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.31304E+00 :EFG001: EFG = 0.43414 *10**21 V / m**2 V20 TOT/SRF= 0.37597 -0.05177 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.21707 0.00000 0.00000 -0.21707 0.00000 0.00000 0.00000 -0.21707 0.00000 0.00000 -0.21707 0.00000 0.00000 0.00000 0.43414 0.00000 0.00000 0.43414 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 Se VCOUL-ZERO = 0.13081E+00 :EFG002: EFG = -4.15307 *10**21 V / m**2 V20 TOT/SRF= -3.59667 0.01033 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 2.07654 0.00000 0.00000 2.07654 0.00000 0.00000 0.00000 2.07654 0.00000 0.00000 2.07654 0.00000 0.00000 0.00000 -4.15307 0.00000 0.00000 -4.15307 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 1788.413 0.000 0.000 1788.413 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.5512495E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.5512495E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4437385E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4437385E-03 :DEN : DENSITY INTEGRALS = -6223.970495 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.66005 0.65267 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.42778 -0.66005 -0.76773 v5,v5c,v5x 0.17338 0.65267 -0.47928 :VZERY:v0,v0c,v0x -0.69295 0.00000 -0.69295 v5,v5c,v5x -0.69295 0.00000 -0.69295 :VZERX:v0,v0c,v0x 0.07551 0.75346 -0.67794 v5,v5c,v5x 0.07551 0.75346 -0.67794 ------- FeSe.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5675 E(BOTTOM)= -3.605 E(TOP)= -3.530 LOCAL ORBITAL :E2_0001: E( 2)= 0.2350 E(BOTTOM)= -0.010 E(TOP)= 0.480 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Se :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= 0.3000 APW+lo :E2_0002: E( 2)= -3.1250 E(BOTTOM)= -3.160 E(TOP)= -3.090 LOCAL ORBITAL :E0_0002: E( 0)= -1.0100 E(BOTTOM)= -1.550 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 551LOs: 54 RKM= 7.99 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5715256 -3.5715256 -3.5630554 -3.5630554 -3.5594700 :EIG00006: -3.5575897 -3.1216747 -3.1216152 -3.1211608 -3.1211398 :EIG00011: -3.1207535 -3.1207535 -3.1207056 -3.1207056 -3.1200439 :EIG00016: -3.1200006 -0.6606094 -0.5691808 -0.0391824 0.0779778 :EIG00021: 0.0947116 0.0947116 0.1502818 0.1593139 0.1593139 :EIG00026: 0.2835926 0.2865280 0.3283018 0.3441654 0.3441654 :EIG00031: 0.3773796 0.4276388 0.5277962 0.5277962 0.5881820 :EIG00036: 0.7358371 0.7979815 0.8920720 0.8920720 0.9150054 :EIG00041: 1.2868068 1.3449117 1.3578553 1.3700664 1.3755125 :EIG00046: 1.3789065 1.3789065 1.4300953 1.4678750 1.4678750 :EIG00051: 1.5871852 1.5871852 1.6773974 1.7094347 1.8902699 :EIG00056: 1.9661470 ******************************************************** :KPT : NUMBER OF K-POINTS: 819 ------- FeSe.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00022: 22 0.082030 0.146864 2.00000000 :BAN00023: 23 0.100386 0.157600 2.00000000 :BAN00024: 24 0.121155 0.179271 2.00000000 :BAN00025: 25 0.156307 0.239789 2.00000000 :BAN00026: 26 0.201193 0.287382 2.00000000 :BAN00027: 27 0.222220 0.299975 2.00000000 :BAN00028: 28 0.224399 0.328302 2.00000000 :BAN00029: 29 0.268022 0.358113 1.92519745 :BAN00030: 30 0.268022 0.358113 1.86122149 :BAN00031: 31 0.305498 0.453840 0.11773745 :BAN00032: 32 0.305763 0.455077 0.09584361 :BAN00033: 33 0.392176 0.527796 0.00000000 :BAN00034: 34 0.392176 0.527796 0.00000000 :BAN00035: 35 0.588182 0.851669 0.00000000 :BAN00036: 36 0.695026 0.862317 0.00000000 :BAN00037: 37 0.771326 0.970640 0.00000000 Energy to separate low and high energystates: -0.08918 :NLDA : NUMBER OF ELECTRONS = 60.000 :FLDA : F E R M I - ENERGY = 0.82874 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 60.000 :FER : F E R M I - ENERGY = 0.42217 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.046493 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3852 6.4399 6.1771 0.0345 2.1286 4.3113 0.0000 1.3641 1.2251 1.2394 2.3484 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0625 -0.6212 6.0476 -3.5346 0.0565 -0.6156 0.0065 -0.7517 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3228 0.0522 0.3923 0.1026 6.1207 0.2522 0.0281 0.1456 :VZZ001: EFG INSIDE SPHERE 1 = 0.454626 UP TO R = 2.38000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.645779 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.4030 2.186310.0434 0.0107 0.7440 1.4422 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: 1.2989 -0.5903 0.0147 -0.6846 9.9819 -3.1209 0.0002 -2.7262 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.1041 0.0794 2.1715 0.0999 0.0615 0.2121 0.0105 0.2509 :VZZ002: EFG INSIDE SPHERE 2 = -4.163737 UP TO R = 2.11000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 60.000000 :SUM : SUM OF EIGENVALUES = -103.138106088 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.0122353595 = 26.1572760327 sum_i Sigma_oo(i)*n(i)/2= 81.811975432 *n/2= 81.804027686 :EORB -0.70438054178 ------- FeSe.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.460659092 Ry :2S 001: 2S -59.385684057 Ry :2PP001: 2P* -51.087749722 Ry :2P 001: 2P -50.170340450 Ry :3S 001: 3S -6.057721180 Ry 2.ATOM Se 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 1417.768 0.000 0.000 -1417.768 :1S 002: 1S -918.024907108 Ry :2S 002: 2S -117.290720377 Ry :2PP002: 2P* -105.138282902 Ry :2P 002: 2P -102.068905919 Ry :3S 002: 3S -14.904122098 Ry :3PP002: 3P* -10.748826786 Ry :3P 002: 3P -10.317279863 Ry ------- FeSe.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.826122 0.000000 14883.053380 14888.879502 :RTO002: 2 54.266489 0.000000 39112.288478 39166.554967 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 6.6154150 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0455597 :NTO002: TOTAL CHARGE IN SPHERE 2 = 31.6453811 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 120.00000 119.99730 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 6.6181641 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0444070 :OTO002: TOTAL CHARGE IN SPHERE 2 = 31.6465110 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 120.00000 120.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0011145 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0010004 :DIS : CHARGE DISTANCE ( 0.0011145 for atom 1 spin 1) 0.0010575 :BIG check (qbig,qrms,qtot) 0.372D-03 0.749D-03 0.106D-02 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 8.77624 DISTAN 0.0001899 :CHARG: CLM CHARGE TOTAL 3.20592 DISTAN 0.0002760 :REDuction and DMIX in Broyd: 1.0979 0.2000 :INFO : Dynamic rescale 0.463D+01 :INFO : Number of Memory Steps 8 Skipping 480 :INFO : Reduction 1.0026 Expected 0.0951 Next 0.0306 All 1.0031 :INFO : Bounds 0.527D-01 0.200D+00 0.327D+01 0.527D-01 :DIRM : MEMORY 8/8 RESCALE 4.627 RED 1.003 PRED 0.095 NEXT 0.031 :INFO : DMIXM and Projections 0.527D-01 0.306D-01 :DIRP : |BROYD|= 0.697D-03 |PRATT|= 0.266D-03 ANGLE= 76.4 DEGREES :DIRB : |BROYD|= 0.103D-02 |PRATT|= 0.902D-03 ANGLE= 74.7 DEGREES MSEC1 MIXING SCHEME WITH 0.053 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 6.6181529 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0444545 :CTO002: TOTAL CHARGE IN SPHERE 2 = 31.6464691 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 120.00000 120.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14812.659885 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 370.645 0.000 0.000 370.645 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 370.645 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 370.645000000 partial forces ------- FeSe.scf0 -------- --------- :ITE006: 6. ITERATION --------- :NATO : 2 INDEPENDEND AND 4 TOTAL ATOMS IN UNITCELL SUBSTANCE: FeSe LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.12881 7.12881 10.43450 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 530.28024 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 80 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.31302E+00 :EFG001: EFG = 0.42683 *10**21 V / m**2 V20 TOT/SRF= 0.36964 -0.05177 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.21341 0.00000 0.00000 -0.21341 0.00000 0.00000 0.00000 -0.21341 0.00000 0.00000 -0.21341 0.00000 0.00000 0.00000 0.42683 0.00000 0.00000 0.42683 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 Se VCOUL-ZERO = 0.13081E+00 :EFG002: EFG = -4.12007 *10**21 V / m**2 V20 TOT/SRF= -3.56809 0.01039 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 2.06004 0.00000 0.00000 2.06004 0.00000 0.00000 0.00000 2.06004 0.00000 0.00000 2.06004 0.00000 0.00000 0.00000 -4.12007 0.00000 0.00000 -4.12007 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 1789.296 0.000 0.000 1789.296 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.5509721E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.5509721E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4438148E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4438148E-03 :DEN : DENSITY INTEGRALS = -6223.967913 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.66004 0.65270 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.42778 -0.66004 -0.76774 v5,v5c,v5x 0.17340 0.65270 -0.47930 :VZERY:v0,v0c,v0x -0.69294 0.00000 -0.69294 v5,v5c,v5x -0.69294 0.00000 -0.69294 :VZERX:v0,v0c,v0x 0.07551 0.75346 -0.67795 v5,v5c,v5x 0.07551 0.75346 -0.67795 ------- FeSe.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5675 E(BOTTOM)= -3.605 E(TOP)= -3.530 LOCAL ORBITAL :E2_0001: E( 2)= 0.2350 E(BOTTOM)= -0.010 E(TOP)= 0.480 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Se :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= 0.3000 APW+lo :E2_0002: E( 2)= -3.1250 E(BOTTOM)= -3.160 E(TOP)= -3.090 LOCAL ORBITAL :E0_0002: E( 0)= -1.0100 E(BOTTOM)= -1.550 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 551LOs: 54 RKM= 7.99 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5715423 -3.5715423 -3.5630720 -3.5630720 -3.5594665 :EIG00006: -3.5575862 -3.1217048 -3.1216453 -3.1211909 -3.1211698 :EIG00011: -3.1207920 -3.1207920 -3.1207441 -3.1207441 -3.1200854 :EIG00016: -3.1200421 -0.6606242 -0.5691960 -0.0391926 0.0779586 :EIG00021: 0.0947004 0.0947004 0.1502606 0.1593027 0.1593027 :EIG00026: 0.2835886 0.2865253 0.3282809 0.3441577 0.3441577 :EIG00031: 0.3773603 0.4276339 0.5277914 0.5277914 0.5881711 :EIG00036: 0.7358231 0.7979783 0.8920615 0.8920615 0.9150015 :EIG00041: 1.2868019 1.3449112 1.3578474 1.3700602 1.3755107 :EIG00046: 1.3788911 1.3788911 1.4300841 1.4678741 1.4678741 :EIG00051: 1.5871844 1.5871844 1.6774026 1.7094256 1.8902661 :EIG00056: 1.9661388 ******************************************************** :KPT : NUMBER OF K-POINTS: 819 ------- FeSe.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00022: 22 0.082020 0.146851 2.00000000 :BAN00023: 23 0.100370 0.157579 2.00000000 :BAN00024: 24 0.121141 0.179258 2.00000000 :BAN00025: 25 0.156296 0.239772 2.00000000 :BAN00026: 26 0.201183 0.287378 2.00000000 :BAN00027: 27 0.222202 0.299973 2.00000000 :BAN00028: 28 0.224388 0.328281 2.00000000 :BAN00029: 29 0.268013 0.358104 1.92518590 :BAN00030: 30 0.268013 0.358104 1.86123031 :BAN00031: 31 0.305490 0.453831 0.11773436 :BAN00032: 32 0.305755 0.455069 0.09584943 :BAN00033: 33 0.392166 0.527791 0.00000000 :BAN00034: 34 0.392166 0.527791 0.00000000 :BAN00035: 35 0.588171 0.851656 0.00000000 :BAN00036: 36 0.695024 0.862313 0.00000000 :BAN00037: 37 0.771321 0.970630 0.00000000 Energy to separate low and high energystates: -0.08919 :NLDA : NUMBER OF ELECTRONS = 60.000 :FLDA : F E R M I - ENERGY = 0.82873 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 60.000 :FER : F E R M I - ENERGY = 0.42216 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.046524 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3853 6.4399 6.1771 0.0345 2.1286 4.3113 0.0000 1.3641 1.2252 1.2395 2.3484 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0625 -0.6212 6.0476 -3.5346 0.0565 -0.6156 0.0065 -0.7518 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3228 0.0522 0.3923 0.1026 6.1207 0.2522 0.0281 0.1456 :VZZ001: EFG INSIDE SPHERE 1 = 0.460554 UP TO R = 2.38000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.645776 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.4031 2.186210.0434 0.0107 0.7440 1.4422 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: 1.2989 -0.5904 0.0148 -0.6846 9.9819 -3.1209 0.0002 -2.7262 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.1042 0.0793 2.1715 0.0999 0.0615 0.2121 0.0105 0.2509 :VZZ002: EFG INSIDE SPHERE 2 = -4.164866 UP TO R = 2.11000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 60.000000 :SUM : SUM OF EIGENVALUES = -103.139280975 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.0122353595 = 26.1572760327 sum_i Sigma_oo(i)*n(i)/2= 81.811975432 *n/2= 81.804027686 :EORB -0.70438054178 ------- FeSe.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.460641376 Ry :2S 001: 2S -59.385681196 Ry :2PP001: 2P* -51.087744838 Ry :2P 001: 2P -50.170335746 Ry :3S 001: 3S -6.057730708 Ry 2.ATOM Se 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 1418.178 0.000 0.000 -1418.178 :1S 002: 1S -918.024950505 Ry :2S 002: 2S -117.290767978 Ry :2PP002: 2P* -105.138330179 Ry :2P 002: 2P -102.068953240 Ry :3S 002: 3S -14.904158978 Ry :3PP002: 3P* -10.748863403 Ry :3P 002: 3P -10.317316133 Ry ------- FeSe.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.826217 0.000000 14883.053431 14888.879648 :RTO002: 2 54.266989 0.000000 39112.289085 39166.556074 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 6.6153585 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0455910 :NTO002: TOTAL CHARGE IN SPHERE 2 = 31.6453781 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 120.00000 119.99730 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 6.6181529 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0444545 :OTO002: TOTAL CHARGE IN SPHERE 2 = 31.6464691 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 120.00000 120.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0011019 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0009774 :DIS : CHARGE DISTANCE ( 0.0011019 for atom 1 spin 1) 0.0010396 :BIG check (qbig,qrms,qtot) 0.367D-03 0.736D-03 0.104D-02 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 8.77596 DISTAN 0.0001868 :CHARG: CLM CHARGE TOTAL 3.20592 DISTAN 0.0002739 :REDuction and DMIX in Broyd: 1.0979 0.2000 :INFO : Dynamic rescale 0.441D+01 :INFO : Number of Memory Steps 8 Skipping 481 :INFO : Reduction 0.9881 Expected 0.0306 Next 0.0332 All 0.9916 :INFO : Bounds 0.531D-01 0.200D+00 0.301D+01 0.531D-01 :DIRM : MEMORY 8/8 RESCALE 4.408 RED 0.988 PRED 0.031 NEXT 0.033 :INFO : DMIXM and Projections 0.531D-01 0.332D-01 :DIRP : |BROYD|= 0.444D-04 |PRATT|= 0.252D-03 ANGLE= 37.1 DEGREES :DIRB : |BROYD|= 0.115D-03 |PRATT|= 0.898D-03 ANGLE= 54.3 DEGREES MSEC1 MIXING SCHEME WITH 0.053 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 6.6181678 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0444538 :CTO002: TOTAL CHARGE IN SPHERE 2 = 31.6464624 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 120.00000 120.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14812.659892 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 371.118 0.000 0.000 371.118 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 0.000 371.118 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 371.118000000 partial forces ------- FeSe.scf0 -------- --------- :ITE007: 7. ITERATION --------- :NATO : 2 INDEPENDEND AND 4 TOTAL ATOMS IN UNITCELL SUBSTANCE: FeSe LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.12881 7.12881 10.43450 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 530.28024 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 80 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.31302E+00 :EFG001: EFG = 0.42664 *10**21 V / m**2 V20 TOT/SRF= 0.36948 -0.05177 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.21332 0.00000 0.00000 -0.21332 0.00000 0.00000 0.00000 -0.21332 0.00000 0.00000 -0.21332 0.00000 0.00000 0.00000 0.42664 0.00000 0.00000 0.42664 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 Se VCOUL-ZERO = 0.13081E+00 :EFG002: EFG = -4.12078 *10**21 V / m**2 V20 TOT/SRF= -3.56870 0.01039 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 2.06039 0.00000 0.00000 2.06039 0.00000 0.00000 0.00000 2.06039 0.00000 0.00000 2.06039 0.00000 0.00000 0.00000 -4.12078 0.00000 0.00000 -4.12078 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 1789.273 0.000 0.000 1789.273 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.5509723E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.5509723E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4438198E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4438198E-03 :DEN : DENSITY INTEGRALS = -6223.967712 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.66004 0.65270 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.42778 -0.66004 -0.76774 v5,v5c,v5x 0.17340 0.65270 -0.47930 :VZERY:v0,v0c,v0x -0.69294 0.00000 -0.69294 v5,v5c,v5x -0.69294 0.00000 -0.69294 :VZERX:v0,v0c,v0x 0.07551 0.75346 -0.67795 v5,v5c,v5x 0.07551 0.75346 -0.67795 ------- FeSe.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5675 E(BOTTOM)= -3.605 E(TOP)= -3.530 LOCAL ORBITAL :E2_0001: E( 2)= 0.2350 E(BOTTOM)= -0.010 E(TOP)= 0.480 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Se :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= 0.3000 APW+lo :E2_0002: E( 2)= -3.1250 E(BOTTOM)= -3.160 E(TOP)= -3.090 LOCAL ORBITAL :E0_0002: E( 0)= -1.0100 E(BOTTOM)= -1.550 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 551LOs: 54 RKM= 7.99 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5715433 -3.5715433 -3.5630730 -3.5630730 -3.5594658 :EIG00006: -3.5575855 -3.1217086 -3.1216492 -3.1211947 -3.1211737 :EIG00011: -3.1207957 -3.1207957 -3.1207479 -3.1207479 -3.1200891 :EIG00016: -3.1200458 -0.6606255 -0.5691976 -0.0391933 0.0779578 :EIG00021: 0.0947001 0.0947001 0.1502598 0.1593019 0.1593019 :EIG00026: 0.2835892 0.2865254 0.3282800 0.3441577 0.3441577 :EIG00031: 0.3773591 0.4276326 0.5277904 0.5277904 0.5881707 :EIG00036: 0.7358226 0.7979784 0.8920610 0.8920610 0.9150017 :EIG00041: 1.2868010 1.3449109 1.3578466 1.3700596 1.3755107 :EIG00046: 1.3788914 1.3788914 1.4300839 1.4678734 1.4678734 :EIG00051: 1.5871834 1.5871834 1.6774025 1.7094255 1.8902655 :EIG00056: 1.9661382 ******************************************************** :KPT : NUMBER OF K-POINTS: 819 ------- FeSe.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00022: 22 0.082019 0.146850 2.00000000 :BAN00023: 23 0.100369 0.157578 2.00000000 :BAN00024: 24 0.121141 0.179257 2.00000000 :BAN00025: 25 0.156295 0.239772 2.00000000 :BAN00026: 26 0.201183 0.287379 2.00000000 :BAN00027: 27 0.222202 0.299973 2.00000000 :BAN00028: 28 0.224388 0.328280 2.00000000 :BAN00029: 29 0.268013 0.358104 1.92518504 :BAN00030: 30 0.268013 0.358104 1.86122977 :BAN00031: 31 0.305490 0.453830 0.11773487 :BAN00032: 32 0.305755 0.455068 0.09585032 :BAN00033: 33 0.392166 0.527790 0.00000000 :BAN00034: 34 0.392166 0.527790 0.00000000 :BAN00035: 35 0.588171 0.851656 0.00000000 :BAN00036: 36 0.695023 0.862313 0.00000000 :BAN00037: 37 0.771321 0.970629 0.00000000 Energy to separate low and high energystates: -0.08919 :NLDA : NUMBER OF ELECTRONS = 60.000 :FLDA : F E R M I - ENERGY = 0.82873 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 60.000 :FER : F E R M I - ENERGY = 0.42216 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.046519 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3853 6.4399 6.1771 0.0345 2.1286 4.3113 0.0000 1.3641 1.2252 1.2395 2.3483 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0625 -0.6212 6.0476 -3.5346 0.0565 -0.6156 0.0065 -0.7518 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3228 0.0522 0.3923 0.1026 6.1207 0.2522 0.0281 0.1455 :VZZ001: EFG INSIDE SPHERE 1 = 0.461036 UP TO R = 2.38000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.645783 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.4031 2.186310.0434 0.0107 0.7440 1.4422 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: 1.2989 -0.5904 0.0148 -0.6846 9.9819 -3.1209 0.0002 -2.7262 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.1041 0.0793 2.1715 0.0999 0.0615 0.2121 0.0105 0.2509 :VZZ002: EFG INSIDE SPHERE 2 = -4.164903 UP TO R = 2.11000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 60.000000 :SUM : SUM OF EIGENVALUES = -103.139379176 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.0122353595 = 26.1572760327 sum_i Sigma_oo(i)*n(i)/2= 81.811975432 *n/2= 81.804027686 :EORB -0.70438054178 ------- FeSe.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.460638798 Ry :2S 001: 2S -59.385680723 Ry :2PP001: 2P* -51.087744110 Ry :2P 001: 2P -50.170335040 Ry :3S 001: 3S -6.057731227 Ry 2.ATOM Se 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 1418.167 0.000 0.000 -1418.167 :1S 002: 1S -918.024953315 Ry :2S 002: 2S -117.290770920 Ry :2PP002: 2P* -105.138333067 Ry :2P 002: 2P -102.068956135 Ry :3S 002: 3S -14.904162869 Ry :3PP002: 3P* -10.748867278 Ry :3P 002: 3P -10.317320018 Ry ------- FeSe.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.826202 0.000000 14883.053418 14888.879619 :RTO002: 2 54.267050 0.000000 39112.289049 39166.556099 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 6.6153549 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0455855 :NTO002: TOTAL CHARGE IN SPHERE 2 = 31.6453854 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 120.00000 119.99730 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 6.6181678 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0444538 :OTO002: TOTAL CHARGE IN SPHERE 2 = 31.6464624 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 120.00000 120.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0010963 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0009655 :DIS : CHARGE DISTANCE ( 0.0010963 for atom 1 spin 1) 0.0010309 :BIG check (qbig,qrms,qtot) 0.365D-03 0.730D-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 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 8.77595 DISTAN 0.0001847 :CHARG: CLM CHARGE TOTAL 3.20592 DISTAN 0.0002723 :REDuction and DMIX in Broyd: 1.0979 0.2000 :INFO : Dynamic rescale 0.422D+01 :INFO : Number of Memory Steps 8 Skipping 482 :INFO : Reduction 0.9915 Expected 0.0332 Next 0.0240 All 0.9940 :INFO : Bounds 0.534D-01 0.200D+00 0.417D+01 0.534D-01 :DIRM : MEMORY 8/8 RESCALE 4.217 RED 0.992 PRED 0.033 NEXT 0.024 :INFO : DMIXM and Projections 0.534D-01 0.240D-01 :DIRP : |BROYD|= 0.148D-03 |PRATT|= 0.240D-03 ANGLE= 129.8 DEGREES :DIRB : |BROYD|= 0.427D-03 |PRATT|= 0.895D-03 ANGLE= 134.1 DEGREES MSEC1 MIXING SCHEME WITH 0.053 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 6.6181371 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0444532 :CTO002: TOTAL CHARGE IN SPHERE 2 = 31.6464783 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 120.00000 120.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14812.659890 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 371.106 0.000 0.000 371.106 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 0.000 371.106 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 371.106000000 partial forces ------- FeSe.scf0 -------- --------- :ITE008: 8. ITERATION --------- :NATO : 2 INDEPENDEND AND 4 TOTAL ATOMS IN UNITCELL SUBSTANCE: FeSe LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.12881 7.12881 10.43450 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 530.28024 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 80 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.31302E+00 :EFG001: EFG = 0.42674 *10**21 V / m**2 V20 TOT/SRF= 0.36957 -0.05176 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.21337 0.00000 0.00000 -0.21337 0.00000 0.00000 0.00000 -0.21337 0.00000 0.00000 -0.21337 0.00000 0.00000 0.00000 0.42674 0.00000 0.00000 0.42674 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 Se VCOUL-ZERO = 0.13081E+00 :EFG002: EFG = -4.11902 *10**21 V / m**2 V20 TOT/SRF= -3.56718 0.01039 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 2.05951 0.00000 0.00000 2.05951 0.00000 0.00000 0.00000 2.05951 0.00000 0.00000 2.05951 0.00000 0.00000 0.00000 -4.11902 0.00000 0.00000 -4.11902 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 1789.230 0.000 0.000 1789.230 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.5509210E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.5509210E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4438075E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4438075E-03 :DEN : DENSITY INTEGRALS = -6223.968303 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.66004 0.65270 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.42778 -0.66004 -0.76774 v5,v5c,v5x 0.17340 0.65270 -0.47930 :VZERY:v0,v0c,v0x -0.69294 0.00000 -0.69294 v5,v5c,v5x -0.69294 0.00000 -0.69294 :VZERX:v0,v0c,v0x 0.07551 0.75346 -0.67795 v5,v5c,v5x 0.07551 0.75346 -0.67795 ------- FeSe.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5675 E(BOTTOM)= -3.605 E(TOP)= -3.530 LOCAL ORBITAL :E2_0001: E( 2)= 0.2350 E(BOTTOM)= -0.010 E(TOP)= 0.480 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Se :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= 0.3000 APW+lo :E2_0002: E( 2)= -3.1250 E(BOTTOM)= -3.160 E(TOP)= -3.090 LOCAL ORBITAL :E0_0002: E( 0)= -1.0100 E(BOTTOM)= -1.550 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 551LOs: 54 RKM= 7.99 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5715410 -3.5715410 -3.5630707 -3.5630707 -3.5594685 :EIG00006: -3.5575881 -3.1216983 -3.1216389 -3.1211844 -3.1211633 :EIG00011: -3.1207858 -3.1207858 -3.1207379 -3.1207379 -3.1200793 :EIG00016: -3.1200360 -0.6606220 -0.5691933 -0.0391917 0.0779594 :EIG00021: 0.0947007 0.0947007 0.1502615 0.1593039 0.1593039 :EIG00026: 0.2835870 0.2865245 0.3282818 0.3441575 0.3441575 :EIG00031: 0.3773620 0.4276360 0.5277930 0.5277930 0.5881720 :EIG00036: 0.7358236 0.7979782 0.8920623 0.8920623 0.9150009 :EIG00041: 1.2868031 1.3449122 1.3578487 1.3700616 1.3755110 :EIG00046: 1.3788906 1.3788906 1.4300848 1.4678757 1.4678757 :EIG00051: 1.5871864 1.5871864 1.6774039 1.7094254 1.8902675 :EIG00056: 1.9661398 ******************************************************** :KPT : NUMBER OF K-POINTS: 819 ------- FeSe.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00022: 22 0.082020 0.146852 2.00000000 :BAN00023: 23 0.100372 0.157580 2.00000000 :BAN00024: 24 0.121142 0.179259 2.00000000 :BAN00025: 25 0.156297 0.239773 2.00000000 :BAN00026: 26 0.201183 0.287376 2.00000000 :BAN00027: 27 0.222202 0.299972 2.00000000 :BAN00028: 28 0.224387 0.328282 2.00000000 :BAN00029: 29 0.268012 0.358104 1.92518726 :BAN00030: 30 0.268012 0.358104 1.86123119 :BAN00031: 31 0.305489 0.453832 0.11773352 :BAN00032: 32 0.305754 0.455070 0.09584803 :BAN00033: 33 0.392167 0.527793 0.00000000 :BAN00034: 34 0.392167 0.527793 0.00000000 :BAN00035: 35 0.588172 0.851657 0.00000000 :BAN00036: 36 0.695024 0.862314 0.00000000 :BAN00037: 37 0.771322 0.970631 0.00000000 Energy to separate low and high energystates: -0.08919 :NLDA : NUMBER OF ELECTRONS = 60.000 :FLDA : F E R M I - ENERGY = 0.82873 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 60.000 :FER : F E R M I - ENERGY = 0.42216 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.046537 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3853 6.4399 6.1771 0.0345 2.1286 4.3113 0.0000 1.3641 1.2252 1.2395 2.3484 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0625 -0.6212 6.0476 -3.5346 0.0565 -0.6156 0.0065 -0.7518 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3228 0.0522 0.3923 0.1026 6.1207 0.2522 0.0281 0.1456 :VZZ001: EFG INSIDE SPHERE 1 = 0.459674 UP TO R = 2.38000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.645763 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.4031 2.186210.0434 0.0107 0.7440 1.4422 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: 1.2989 -0.5904 0.0148 -0.6846 9.9819 -3.1209 0.0002 -2.7262 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.1042 0.0793 2.1715 0.0999 0.0615 0.2121 0.0105 0.2509 :VZZ002: EFG INSIDE SPHERE 2 = -4.164875 UP TO R = 2.11000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 60.000000 :SUM : SUM OF EIGENVALUES = -103.139133212 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.0122353595 = 26.1572760327 sum_i Sigma_oo(i)*n(i)/2= 81.811975432 *n/2= 81.804027686 :EORB -0.70438054178 ------- FeSe.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.460641684 Ry :2S 001: 2S -59.385680550 Ry :2PP001: 2P* -51.087744285 Ry :2P 001: 2P -50.170335185 Ry :3S 001: 3S -6.057730402 Ry 2.ATOM Se 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 1418.112 0.000 0.000 -1418.112 :1S 002: 1S -918.024943575 Ry :2S 002: 2S -117.290761786 Ry :2PP002: 2P* -105.138323917 Ry :2P 002: 2P -102.068946989 Ry :3S 002: 3S -14.904152530 Ry :3PP002: 3P* -10.748856973 Ry :3P 002: 3P -10.317309703 Ry ------- FeSe.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.826246 0.000000 14883.053514 14888.879759 :RTO002: 2 54.266908 0.000000 39112.289084 39166.555992 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 6.6153597 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0456035 :NTO002: TOTAL CHARGE IN SPHERE 2 = 31.6453651 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 120.00000 119.99730 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 6.6181371 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0444532 :OTO002: TOTAL CHARGE IN SPHERE 2 = 31.6464783 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 120.00000 120.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0011145 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0009961 :DIS : CHARGE DISTANCE ( 0.0011145 for atom 1 spin 1) 0.0010553 :BIG check (qbig,qrms,qtot) 0.371D-03 0.747D-03 0.106D-02 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 8.77597 DISTAN 0.0001907 :CHARG: CLM CHARGE TOTAL 3.20592 DISTAN 0.0002787 :REDuction and DMIX in Broyd: 1.0979 0.2000 :INFO : Dynamic rescale 0.405D+01 :INFO : Number of Memory Steps 8 Skipping 483 :INFO : Reduction 1.0279 Expected 0.0240 Next 0.0228 All 1.0240 :INFO : Bounds 0.522D-01 0.200D+00 0.439D+01 0.522D-01 :DIRM : MEMORY 8/8 RESCALE 4.047 RED 1.028 PRED 0.024 NEXT 0.023 :INFO : DMIXM and Projections 0.522D-01 0.228D-01 :DIRP : |BROYD|= 0.469D-04 |PRATT|= 0.232D-03 ANGLE= 113.3 DEGREES :DIRB : |BROYD|= 0.165D-03 |PRATT|= 0.892D-03 ANGLE= 143.4 DEGREES MSEC1 MIXING SCHEME WITH 0.052 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 6.6181410 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0444493 :CTO002: TOTAL CHARGE IN SPHERE 2 = 31.6464802 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 120.00000 120.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14812.659895 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 371.118 0.000 0.000 371.118 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 0.000 371.118 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 371.118000000 partial forces ------- FeSe.scf0 -------- --------- :ITE009: 9. ITERATION --------- :NATO : 2 INDEPENDEND AND 4 TOTAL ATOMS IN UNITCELL SUBSTANCE: FeSe LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.12881 7.12881 10.43450 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 530.28024 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 80 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.31301E+00 :EFG001: EFG = 0.42660 *10**21 V / m**2 V20 TOT/SRF= 0.36945 -0.05176 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.21330 0.00000 0.00000 -0.21330 0.00000 0.00000 0.00000 -0.21330 0.00000 0.00000 -0.21330 0.00000 0.00000 0.00000 0.42660 0.00000 0.00000 0.42660 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 Se VCOUL-ZERO = 0.13081E+00 :EFG002: EFG = -4.11935 *10**21 V / m**2 V20 TOT/SRF= -3.56747 0.01040 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 2.05968 0.00000 0.00000 2.05968 0.00000 0.00000 0.00000 2.05968 0.00000 0.00000 2.05968 0.00000 0.00000 0.00000 -4.11935 0.00000 0.00000 -4.11935 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 1789.170 0.000 0.000 1789.170 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.5508972E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.5508972E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4438060E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4438060E-03 :DEN : DENSITY INTEGRALS = -6223.968448 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.66004 0.65270 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.42778 -0.66004 -0.76774 v5,v5c,v5x 0.17341 0.65270 -0.47930 :VZERY:v0,v0c,v0x -0.69294 0.00000 -0.69294 v5,v5c,v5x -0.69294 0.00000 -0.69294 :VZERX:v0,v0c,v0x 0.07551 0.75346 -0.67795 v5,v5c,v5x 0.07551 0.75346 -0.67795 ------- FeSe.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5675 E(BOTTOM)= -3.605 E(TOP)= -3.530 LOCAL ORBITAL :E2_0001: E( 2)= 0.2350 E(BOTTOM)= -0.010 E(TOP)= 0.480 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Se :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= 0.3000 APW+lo :E2_0002: E( 2)= -3.1250 E(BOTTOM)= -3.160 E(TOP)= -3.090 LOCAL ORBITAL :E0_0002: E( 0)= -1.0100 E(BOTTOM)= -1.550 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 551LOs: 54 RKM= 7.99 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5715417 -3.5715417 -3.5630714 -3.5630714 -3.5594698 :EIG00006: -3.5575895 -3.1216963 -3.1216369 -3.1211824 -3.1211613 :EIG00011: -3.1207838 -3.1207838 -3.1207359 -3.1207359 -3.1200773 :EIG00016: -3.1200340 -0.6606214 -0.5691926 -0.0391918 0.0779589 :EIG00021: 0.0947004 0.0947004 0.1502607 0.1593042 0.1593042 :EIG00026: 0.2835858 0.2865237 0.3282809 0.3441568 0.3441568 :EIG00031: 0.3773615 0.4276365 0.5277932 0.5277932 0.5881723 :EIG00036: 0.7358234 0.7979781 0.8920622 0.8920622 0.9150010 :EIG00041: 1.2868033 1.3449128 1.3578491 1.3700622 1.3755111 :EIG00046: 1.3788903 1.3788903 1.4300853 1.4678764 1.4678764 :EIG00051: 1.5871871 1.5871871 1.6774042 1.7094253 1.8902677 :EIG00056: 1.9661399 ******************************************************** :KPT : NUMBER OF K-POINTS: 819 ------- FeSe.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00022: 22 0.082020 0.146853 2.00000000 :BAN00023: 23 0.100371 0.157579 2.00000000 :BAN00024: 24 0.121142 0.179259 2.00000000 :BAN00025: 25 0.156297 0.239772 2.00000000 :BAN00026: 26 0.201182 0.287375 2.00000000 :BAN00027: 27 0.222202 0.299972 2.00000000 :BAN00028: 28 0.224386 0.328281 2.00000000 :BAN00029: 29 0.268011 0.358103 1.92518718 :BAN00030: 30 0.268011 0.358103 1.86123230 :BAN00031: 31 0.305488 0.453832 0.11773299 :BAN00032: 32 0.305753 0.455070 0.09584753 :BAN00033: 33 0.392166 0.527793 0.00000000 :BAN00034: 34 0.392166 0.527793 0.00000000 :BAN00035: 35 0.588172 0.851657 0.00000000 :BAN00036: 36 0.695024 0.862315 0.00000000 :BAN00037: 37 0.771323 0.970631 0.00000000 Energy to separate low and high energystates: -0.08919 :NLDA : NUMBER OF ELECTRONS = 60.000 :FLDA : F E R M I - ENERGY = 0.82873 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 60.000 :FER : F E R M I - ENERGY = 0.42216 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.046545 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3853 6.4399 6.1771 0.0345 2.1286 4.3113 0.0000 1.3641 1.2252 1.2395 2.3484 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0625 -0.6212 6.0476 -3.5346 0.0565 -0.6156 0.0065 -0.7518 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3228 0.0522 0.3923 0.1026 6.1207 0.2522 0.0281 0.1456 :VZZ001: EFG INSIDE SPHERE 1 = 0.459484 UP TO R = 2.38000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.645757 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.4031 2.186210.0434 0.0107 0.7440 1.4422 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: 1.2989 -0.5904 0.0148 -0.6846 9.9819 -3.1209 0.0002 -2.7262 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.1042 0.0793 2.1715 0.0999 0.0615 0.2121 0.0105 0.2509 :VZZ002: EFG INSIDE SPHERE 2 = -4.164882 UP TO R = 2.11000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 60.000000 :SUM : SUM OF EIGENVALUES = -103.139111115 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.0122353595 = 26.1572760327 sum_i Sigma_oo(i)*n(i)/2= 81.811975432 *n/2= 81.804027686 :EORB -0.70438054178 ------- FeSe.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.460639343 Ry :2S 001: 2S -59.385679593 Ry :2PP001: 2P* -51.087743136 Ry :2P 001: 2P -50.170334053 Ry :3S 001: 3S -6.057731250 Ry 2.ATOM Se 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 1418.061 0.000 0.000 -1418.061 :1S 002: 1S -918.024939848 Ry :2S 002: 2S -117.290758798 Ry :2PP002: 2P* -105.138320813 Ry :2P 002: 2P -102.068943901 Ry :3S 002: 3S -14.904150470 Ry :3PP002: 3P* -10.748854914 Ry :3P 002: 3P -10.317307659 Ry ------- FeSe.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.826259 0.000000 14883.053536 14888.879795 :RTO002: 2 54.266896 0.000000 39112.289037 39166.555933 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 6.6153544 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0456121 :NTO002: TOTAL CHARGE IN SPHERE 2 = 31.6453591 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 120.00000 119.99730 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 6.6181410 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0444493 :OTO002: TOTAL CHARGE IN SPHERE 2 = 31.6464802 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 120.00000 120.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0011227 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0010029 :DIS : CHARGE DISTANCE ( 0.0011227 for atom 1 spin 1) 0.0010628 :BIG check (qbig,qrms,qtot) 0.374D-03 0.753D-03 0.106D-02 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 8.77597 DISTAN 0.0001921 :CHARG: CLM CHARGE TOTAL 3.20592 DISTAN 0.0002814 :REDuction and DMIX in Broyd: 1.0979 0.2000 :INFO : Dynamic rescale 0.390D+01 :INFO : Number of Memory Steps 8 Skipping 484 :INFO : Reduction 1.0085 Expected 0.0228 Next 0.0202 All 1.0097 :INFO : Bounds 0.517D-01 0.200D+00 0.495D+01 0.517D-01 :DIRM : MEMORY 8/8 RESCALE 3.902 RED 1.008 PRED 0.023 NEXT 0.020 :INFO : DMIXM and Projections 0.517D-01 0.202D-01 :DIRP : |BROYD|= 0.779D-04 |PRATT|= 0.223D-03 ANGLE= 40.7 DEGREES :DIRB : |BROYD|= 0.381D-03 |PRATT|= 0.890D-03 ANGLE= 25.7 DEGREES MSEC1 MIXING SCHEME WITH 0.052 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 6.6181351 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0444607 :CTO002: TOTAL CHARGE IN SPHERE 2 = 31.6464718 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 120.00000 120.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14812.659897 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 371.109 0.000 0.000 371.109 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 371.109 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 371.109000000 partial forces ------- FeSe.scf0 -------- --------- :ITE010: 10. ITERATION --------- :NATO : 2 INDEPENDEND AND 4 TOTAL ATOMS IN UNITCELL SUBSTANCE: FeSe LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.12881 7.12881 10.43450 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 530.28024 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 80 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.31302E+00 :EFG001: EFG = 0.42645 *10**21 V / m**2 V20 TOT/SRF= 0.36932 -0.05175 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.21322 0.00000 0.00000 -0.21322 0.00000 0.00000 0.00000 -0.21322 0.00000 0.00000 -0.21322 0.00000 0.00000 0.00000 0.42645 0.00000 0.00000 0.42645 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 Se VCOUL-ZERO = 0.13081E+00 :EFG002: EFG = -4.11808 *10**21 V / m**2 V20 TOT/SRF= -3.56636 0.01039 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 2.05904 0.00000 0.00000 2.05904 0.00000 0.00000 0.00000 2.05904 0.00000 0.00000 2.05904 0.00000 0.00000 0.00000 -4.11808 0.00000 0.00000 -4.11808 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 1789.143 0.000 0.000 1789.143 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.5508773E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.5508773E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4438134E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4438134E-03 :DEN : DENSITY INTEGRALS = -6223.968099 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.66003 0.65270 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.42777 -0.66003 -0.76774 v5,v5c,v5x 0.17340 0.65270 -0.47930 :VZERY:v0,v0c,v0x -0.69294 0.00000 -0.69294 v5,v5c,v5x -0.69294 0.00000 -0.69294 :VZERX:v0,v0c,v0x 0.07551 0.75346 -0.67795 v5,v5c,v5x 0.07551 0.75346 -0.67795 ------- FeSe.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5675 E(BOTTOM)= -3.605 E(TOP)= -3.530 LOCAL ORBITAL :E2_0001: E( 2)= 0.2350 E(BOTTOM)= -0.010 E(TOP)= 0.480 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Se :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= 0.3000 APW+lo :E2_0002: E( 2)= -3.1250 E(BOTTOM)= -3.160 E(TOP)= -3.090 LOCAL ORBITAL :E0_0002: E( 0)= -1.0100 E(BOTTOM)= -1.550 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 551LOs: 54 RKM= 7.99 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5715403 -3.5715403 -3.5630700 -3.5630700 -3.5594673 :EIG00006: -3.5575870 -3.1217012 -3.1216418 -3.1211873 -3.1211662 :EIG00011: -3.1207887 -3.1207887 -3.1207409 -3.1207409 -3.1200823 :EIG00016: -3.1200390 -0.6606226 -0.5691944 -0.0391910 0.0779611 :EIG00021: 0.0947015 0.0947015 0.1502640 0.1593039 0.1593039 :EIG00026: 0.2835882 0.2865251 0.3282834 0.3441584 0.3441584 :EIG00031: 0.3773634 0.4276347 0.5277919 0.5277919 0.5881726 :EIG00036: 0.7358245 0.7979784 0.8920632 0.8920632 0.9150003 :EIG00041: 1.2868018 1.3449115 1.3578482 1.3700601 1.3755112 :EIG00046: 1.3788928 1.3788928 1.4300844 1.4678743 1.4678743 :EIG00051: 1.5871850 1.5871850 1.6774051 1.7094258 1.8902686 :EIG00056: 1.9661396 ******************************************************** :KPT : NUMBER OF K-POINTS: 819 ------- FeSe.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00022: 22 0.082021 0.146852 2.00000000 :BAN00023: 23 0.100372 0.157583 2.00000000 :BAN00024: 24 0.121143 0.179259 2.00000000 :BAN00025: 25 0.156297 0.239775 2.00000000 :BAN00026: 26 0.201185 0.287378 2.00000000 :BAN00027: 27 0.222205 0.299972 2.00000000 :BAN00028: 28 0.224389 0.328283 2.00000000 :BAN00029: 29 0.268014 0.358105 1.92518759 :BAN00030: 30 0.268014 0.358105 1.86122777 :BAN00031: 31 0.305490 0.453832 0.11773551 :BAN00032: 32 0.305755 0.455070 0.09584914 :BAN00033: 33 0.392168 0.527792 0.00000000 :BAN00034: 34 0.392168 0.527792 0.00000000 :BAN00035: 35 0.588173 0.851657 0.00000000 :BAN00036: 36 0.695024 0.862314 0.00000000 :BAN00037: 37 0.771322 0.970632 0.00000000 Energy to separate low and high energystates: -0.08919 :NLDA : NUMBER OF ELECTRONS = 60.000 :FLDA : F E R M I - ENERGY = 0.82873 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 60.000 :FER : F E R M I - ENERGY = 0.42216 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.046521 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3853 6.4399 6.1771 0.0345 2.1286 4.3113 0.0000 1.3641 1.2252 1.2395 2.3484 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0625 -0.6212 6.0476 -3.5346 0.0565 -0.6156 0.0065 -0.7518 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3228 0.0522 0.3923 0.1026 6.1207 0.2522 0.0281 0.1456 :VZZ001: EFG INSIDE SPHERE 1 = 0.459843 UP TO R = 2.38000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.645775 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.4031 2.186210.0434 0.0107 0.7440 1.4422 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: 1.2989 -0.5904 0.0148 -0.6846 9.9819 -3.1209 0.0002 -2.7262 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.1041 0.0793 2.1715 0.0999 0.0615 0.2121 0.0105 0.2509 :VZZ002: EFG INSIDE SPHERE 2 = -4.164967 UP TO R = 2.11000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 60.000000 :SUM : SUM OF EIGENVALUES = -103.139162394 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.0122353595 = 26.1572760327 sum_i Sigma_oo(i)*n(i)/2= 81.811975432 *n/2= 81.804027686 :EORB -0.70438054178 ------- FeSe.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.460645651 Ry :2S 001: 2S -59.385684405 Ry :2PP001: 2P* -51.087748228 Ry :2P 001: 2P -50.170339118 Ry :3S 001: 3S -6.057729833 Ry 2.ATOM Se 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 1418.068 0.000 0.000 -1418.068 :1S 002: 1S -918.024946214 Ry :2S 002: 2S -117.290764103 Ry :2PP002: 2P* -105.138326254 Ry :2P 002: 2P -102.068949323 Ry :3S 002: 3S -14.904155482 Ry :3PP002: 3P* -10.748859928 Ry :3P 002: 3P -10.317312671 Ry ------- FeSe.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.826204 0.000000 14883.053628 14888.879832 :RTO002: 2 54.266930 0.000000 39112.289086 39166.556016 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 6.6153664 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0455875 :NTO002: TOTAL CHARGE IN SPHERE 2 = 31.6453776 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 120.00000 119.99730 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 6.6181351 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0444607 :OTO002: TOTAL CHARGE IN SPHERE 2 = 31.6464718 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 120.00000 120.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0010882 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0009785 :DIS : CHARGE DISTANCE ( 0.0010882 for atom 1 spin 1) 0.0010334 :BIG check (qbig,qrms,qtot) 0.363D-03 0.732D-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 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 8.77597 DISTAN 0.0001875 :CHARG: CLM CHARGE TOTAL 3.20592 DISTAN 0.0002739 :REDuction and DMIX in Broyd: 1.0979 0.2000 :INFO : Dynamic rescale 0.377D+01 :INFO : Number of Memory Steps 8 Skipping 485 :INFO : Reduction 0.9747 Expected 0.0202 Next 0.0197 All 0.9733 :INFO : Bounds 0.531D-01 0.200D+00 0.508D+01 0.531D-01 :DIRM : MEMORY 8/8 RESCALE 3.770 RED 0.975 PRED 0.020 NEXT 0.020 :INFO : DMIXM and Projections 0.531D-01 0.197D-01 :DIRP : |BROYD|= 0.165D-03 |PRATT|= 0.216D-03 ANGLE= 33.5 DEGREES :DIRB : |BROYD|= 0.791D-03 |PRATT|= 0.888D-03 ANGLE= 24.2 DEGREES MSEC1 MIXING SCHEME WITH 0.053 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 6.6181358 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0444827 :CTO002: TOTAL CHARGE IN SPHERE 2 = 31.6464494 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 120.00000 120.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14812.659891 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 371.075 0.000 0.000 371.075 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 0.000 371.075 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 371.075000000 partial forces ------- FeSe.scf0 -------- --------- :ITE011: 11. ITERATION --------- :NATO : 2 INDEPENDEND AND 4 TOTAL ATOMS IN UNITCELL SUBSTANCE: FeSe LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.12881 7.12881 10.43450 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 530.28024 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 80 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.31304E+00 :EFG001: EFG = 0.42579 *10**21 V / m**2 V20 TOT/SRF= 0.36875 -0.05172 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.21290 0.00000 0.00000 -0.21290 0.00000 0.00000 0.00000 -0.21290 0.00000 0.00000 -0.21290 0.00000 0.00000 0.00000 0.42579 0.00000 0.00000 0.42579 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 Se VCOUL-ZERO = 0.13080E+00 :EFG002: EFG = -4.11657 *10**21 V / m**2 V20 TOT/SRF= -3.56506 0.01038 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 2.05829 0.00000 0.00000 2.05829 0.00000 0.00000 0.00000 2.05829 0.00000 0.00000 2.05829 0.00000 0.00000 0.00000 -4.11657 0.00000 0.00000 -4.11657 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 1789.002 0.000 0.000 1789.002 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.5508091E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.5508091E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4438307E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4438307E-03 :DEN : DENSITY INTEGRALS = -6223.967335 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.66000 0.65268 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.42775 -0.66000 -0.76775 v5,v5c,v5x 0.17338 0.65268 -0.47930 :VZERY:v0,v0c,v0x -0.69294 0.00000 -0.69294 v5,v5c,v5x -0.69294 0.00000 -0.69294 :VZERX:v0,v0c,v0x 0.07551 0.75346 -0.67796 v5,v5c,v5x 0.07551 0.75346 -0.67796 ------- FeSe.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5675 E(BOTTOM)= -3.605 E(TOP)= -3.530 LOCAL ORBITAL :E2_0001: E( 2)= 0.2350 E(BOTTOM)= -0.010 E(TOP)= 0.480 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Se :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= 0.3000 APW+lo :E2_0002: E( 2)= -3.1250 E(BOTTOM)= -3.160 E(TOP)= -3.090 LOCAL ORBITAL :E0_0002: E( 0)= -1.0100 E(BOTTOM)= -1.550 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 551LOs: 54 RKM= 7.99 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5715381 -3.5715381 -3.5630679 -3.5630679 -3.5594619 :EIG00006: -3.5575816 -3.1217129 -3.1216535 -3.1211990 -3.1211779 :EIG00011: -3.1208002 -3.1208002 -3.1207524 -3.1207524 -3.1200938 :EIG00016: -3.1200505 -0.6606256 -0.5691990 -0.0391895 0.0779655 :EIG00021: 0.0947038 0.0947038 0.1502707 0.1593031 0.1593031 :EIG00026: 0.2835934 0.2865278 0.3282880 0.3441616 0.3441616 :EIG00031: 0.3773669 0.4276301 0.5277885 0.5277885 0.5881734 :EIG00036: 0.7358266 0.7979793 0.8920652 0.8920652 0.9149989 :EIG00041: 1.2867980 1.3449089 1.3578459 1.3700554 1.3755117 :EIG00046: 1.3788988 1.3788988 1.4300829 1.4678696 1.4678696 :EIG00051: 1.5871801 1.5871801 1.6774074 1.7094268 1.8902702 :EIG00056: 1.9661386 ******************************************************** :KPT : NUMBER OF K-POINTS: 819 ------- FeSe.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00022: 22 0.082022 0.146851 2.00000000 :BAN00023: 23 0.100374 0.157589 2.00000000 :BAN00024: 24 0.121145 0.179260 2.00000000 :BAN00025: 25 0.156296 0.239780 2.00000000 :BAN00026: 26 0.201190 0.287383 2.00000000 :BAN00027: 27 0.222211 0.299973 2.00000000 :BAN00028: 28 0.224396 0.328288 2.00000000 :BAN00029: 29 0.268021 0.358108 1.92518790 :BAN00030: 30 0.268021 0.358108 1.86121742 :BAN00031: 31 0.305495 0.453831 0.11774148 :BAN00032: 32 0.305760 0.455068 0.09585320 :BAN00033: 33 0.392171 0.527788 0.00000000 :BAN00034: 34 0.392171 0.527788 0.00000000 :BAN00035: 35 0.588173 0.851658 0.00000000 :BAN00036: 36 0.695024 0.862312 0.00000000 :BAN00037: 37 0.771320 0.970632 0.00000000 Energy to separate low and high energystates: -0.08919 :NLDA : NUMBER OF ELECTRONS = 60.000 :FLDA : F E R M I - ENERGY = 0.82873 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 60.000 :FER : F E R M I - ENERGY = 0.42216 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.046466 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3852 6.4399 6.1771 0.0345 2.1286 4.3113 0.0000 1.3641 1.2252 1.2395 2.3483 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0625 -0.6212 6.0476 -3.5346 0.0565 -0.6156 0.0065 -0.7518 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3228 0.0522 0.3923 0.1026 6.1206 0.2522 0.0281 0.1456 :VZZ001: EFG INSIDE SPHERE 1 = 0.460827 UP TO R = 2.38000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.645819 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.4031 2.186310.0434 0.0107 0.7441 1.4422 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: 1.2989 -0.5904 0.0147 -0.6846 9.9819 -3.1209 0.0002 -2.7261 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.1041 0.0793 2.1715 0.0999 0.0615 0.2121 0.0105 0.2509 :VZZ002: EFG INSIDE SPHERE 2 = -4.165135 UP TO R = 2.11000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 60.000000 :SUM : SUM OF EIGENVALUES = -103.139308818 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.0122353595 = 26.1572760327 sum_i Sigma_oo(i)*n(i)/2= 81.811975432 *n/2= 81.804027686 :EORB -0.70438054178 ------- FeSe.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.460657021 Ry :2S 001: 2S -59.385694783 Ry :2PP001: 2P* -51.087758940 Ry :2P 001: 2P -50.170349796 Ry :3S 001: 3S -6.057727485 Ry 2.ATOM Se 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 1418.024 0.000 0.000 -1418.024 :1S 002: 1S -918.024957914 Ry :2S 002: 2S -117.290774261 Ry :2PP002: 2P* -105.138336545 Ry :2P 002: 2P -102.068959595 Ry :3S 002: 3S -14.904167259 Ry :3PP002: 3P* -10.748871703 Ry :3P 002: 3P -10.317324482 Ry ------- FeSe.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.826074 0.000000 14883.053878 14888.879952 :RTO002: 2 54.267037 0.000000 39112.289098 39166.556135 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 6.6153880 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0455330 :NTO002: TOTAL CHARGE IN SPHERE 2 = 31.6454213 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 120.00000 119.99730 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 6.6181358 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0444827 :OTO002: TOTAL CHARGE IN SPHERE 2 = 31.6464494 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 120.00000 120.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0010111 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0009187 :DIS : CHARGE DISTANCE ( 0.0010111 for atom 1 spin 1) 0.0009649 :BIG check (qbig,qrms,qtot) 0.337D-03 0.683D-03 0.965D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 8.77596 DISTAN 0.0001765 :CHARG: CLM CHARGE TOTAL 3.20592 DISTAN 0.0002576 :REDuction and DMIX in Broyd: 1.0981 0.2000 :INFO : Dynamic rescale 0.365D+01 :INFO : Number of Memory Steps 8 Skipping 486 :INFO : Reduction 0.9411 Expected 0.0197 Next 0.0228 All 0.9408 :INFO : Bounds 0.564D-01 0.200D+00 0.440D+01 0.564D-01 :DIRM : MEMORY 8/8 RESCALE 3.651 RED 0.941 PRED 0.020 NEXT 0.023 :INFO : DMIXM and Projections 0.564D-01 0.228D-01 :DIRP : |BROYD|= 0.225D-04 |PRATT|= 0.209D-03 ANGLE= 65.4 DEGREES :DIRB : |BROYD|= 0.746D-04 |PRATT|= 0.887D-03 ANGLE= 36.2 DEGREES MSEC1 MIXING SCHEME WITH 0.056 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 6.6181349 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0444848 :CTO002: TOTAL CHARGE IN SPHERE 2 = 31.6464477 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 120.00000 120.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14812.659879 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 370.978 0.000 0.000 370.978 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 0.000 370.978 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 370.978000000 partial forces ------- FeSe.scf0 -------- --------- :ITE012: 12. ITERATION --------- :NATO : 2 INDEPENDEND AND 4 TOTAL ATOMS IN UNITCELL SUBSTANCE: FeSe LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.12881 7.12881 10.43450 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 530.28024 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 80 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.31304E+00 :EFG001: EFG = 0.42551 *10**21 V / m**2 V20 TOT/SRF= 0.36850 -0.05171 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.21276 0.00000 0.00000 -0.21276 0.00000 0.00000 0.00000 -0.21276 0.00000 0.00000 -0.21276 0.00000 0.00000 0.00000 0.42551 0.00000 0.00000 0.42551 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 Se VCOUL-ZERO = 0.13080E+00 :EFG002: EFG = -4.11540 *10**21 V / m**2 V20 TOT/SRF= -3.56404 0.01038 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 2.05770 0.00000 0.00000 2.05770 0.00000 0.00000 0.00000 2.05770 0.00000 0.00000 2.05770 0.00000 0.00000 0.00000 -4.11540 0.00000 0.00000 -4.11540 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 1789.002 0.000 0.000 1789.002 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.5508059E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.5508059E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4438343E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4438343E-03 :DEN : DENSITY INTEGRALS = -6223.967362 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.65999 0.65268 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.42775 -0.65999 -0.76775 v5,v5c,v5x 0.17338 0.65268 -0.47930 :VZERY:v0,v0c,v0x -0.69294 0.00000 -0.69294 v5,v5c,v5x -0.69294 0.00000 -0.69294 :VZERX:v0,v0c,v0x 0.07551 0.75346 -0.67796 v5,v5c,v5x 0.07551 0.75346 -0.67796 ------- FeSe.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5675 E(BOTTOM)= -3.605 E(TOP)= -3.530 LOCAL ORBITAL :E2_0001: E( 2)= 0.2350 E(BOTTOM)= -0.010 E(TOP)= 0.480 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Se :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= 0.3000 APW+lo :E2_0002: E( 2)= -3.1250 E(BOTTOM)= -3.160 E(TOP)= -3.090 LOCAL ORBITAL :E0_0002: E( 0)= -1.0100 E(BOTTOM)= -1.550 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 551LOs: 54 RKM= 7.99 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5715384 -3.5715384 -3.5630683 -3.5630683 -3.5594612 :EIG00006: -3.5575809 -3.1217128 -3.1216533 -3.1211988 -3.1211777 :EIG00011: -3.1208003 -3.1208003 -3.1207525 -3.1207525 -3.1200940 :EIG00016: -3.1200507 -0.6606259 -0.5691993 -0.0391895 0.0779653 :EIG00021: 0.0947039 0.0947039 0.1502705 0.1593030 0.1593030 :EIG00026: 0.2835938 0.2865280 0.3282876 0.3441617 0.3441617 :EIG00031: 0.3773665 0.4276297 0.5277883 0.5277883 0.5881733 :EIG00036: 0.7358265 0.7979794 0.8920651 0.8920651 0.9149989 :EIG00041: 1.2867976 1.3449086 1.3578457 1.3700550 1.3755115 :EIG00046: 1.3788989 1.3788989 1.4300827 1.4678693 1.4678693 :EIG00051: 1.5871798 1.5871798 1.6774075 1.7094268 1.8902703 :EIG00056: 1.9661383 ******************************************************** :KPT : NUMBER OF K-POINTS: 819 ------- FeSe.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00022: 22 0.082022 0.146851 2.00000000 :BAN00023: 23 0.100374 0.157589 2.00000000 :BAN00024: 24 0.121145 0.179260 2.00000000 :BAN00025: 25 0.156296 0.239780 2.00000000 :BAN00026: 26 0.201190 0.287384 2.00000000 :BAN00027: 27 0.222211 0.299973 2.00000000 :BAN00028: 28 0.224396 0.328288 2.00000000 :BAN00029: 29 0.268021 0.358109 1.92518741 :BAN00030: 30 0.268021 0.358109 1.86121711 :BAN00031: 31 0.305495 0.453831 0.11774180 :BAN00032: 32 0.305760 0.455068 0.09585368 :BAN00033: 33 0.392171 0.527788 0.00000000 :BAN00034: 34 0.392171 0.527788 0.00000000 :BAN00035: 35 0.588173 0.851658 0.00000000 :BAN00036: 36 0.695024 0.862312 0.00000000 :BAN00037: 37 0.771320 0.970632 0.00000000 Energy to separate low and high energystates: -0.08919 :NLDA : NUMBER OF ELECTRONS = 60.000 :FLDA : F E R M I - ENERGY = 0.82873 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 60.000 :FER : F E R M I - ENERGY = 0.42216 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.046464 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3852 6.4399 6.1771 0.0345 2.1286 4.3113 0.0000 1.3641 1.2252 1.2395 2.3483 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0625 -0.6212 6.0476 -3.5346 0.0565 -0.6156 0.0065 -0.7518 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3228 0.0522 0.3923 0.1026 6.1206 0.2522 0.0281 0.1456 :VZZ001: EFG INSIDE SPHERE 1 = 0.461148 UP TO R = 2.38000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.645820 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.4031 2.186310.0434 0.0107 0.7441 1.4422 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: 1.2989 -0.5904 0.0147 -0.6846 9.9819 -3.1209 0.0002 -2.7261 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.1041 0.0793 2.1715 0.0999 0.0615 0.2121 0.0105 0.2509 :VZZ002: EFG INSIDE SPHERE 2 = -4.165206 UP TO R = 2.11000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 60.000000 :SUM : SUM OF EIGENVALUES = -103.139312294 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.0122353595 = 26.1572760327 sum_i Sigma_oo(i)*n(i)/2= 81.811975432 *n/2= 81.804027686 :EORB -0.70438054178 ------- FeSe.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.460656305 Ry :2S 001: 2S -59.385694845 Ry :2PP001: 2P* -51.087758910 Ry :2P 001: 2P -50.170349773 Ry :3S 001: 3S -6.057727551 Ry 2.ATOM Se 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 1418.026 0.000 0.000 -1418.026 :1S 002: 1S -918.024956120 Ry :2S 002: 2S -117.290772975 Ry :2PP002: 2P* -105.138335156 Ry :2P 002: 2P -102.068958220 Ry :3S 002: 3S -14.904167284 Ry :3PP002: 3P* -10.748871727 Ry :3P 002: 3P -10.317324529 Ry ------- FeSe.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.826069 0.000000 14883.053875 14888.879944 :RTO002: 2 54.267040 0.000000 39112.289068 39166.556108 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 6.6153888 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0455311 :NTO002: TOTAL CHARGE IN SPHERE 2 = 31.6454229 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 120.00000 119.99730 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 6.6181349 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0444848 :OTO002: TOTAL CHARGE IN SPHERE 2 = 31.6464477 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 120.00000 120.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0010065 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0009155 :DIS : CHARGE DISTANCE ( 0.0010065 for atom 1 spin 1) 0.0009610 :BIG check (qbig,qrms,qtot) 0.335D-03 0.680D-03 0.961D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 8.77595 DISTAN 0.0001759 :CHARG: CLM CHARGE TOTAL 3.20592 DISTAN 0.0002565 :REDuction and DMIX in Broyd: 1.0981 0.2000 :INFO : Dynamic rescale 0.388D+01 :INFO : Number of Memory Steps 8 Skipping 487 :INFO : Reduction 0.9961 Expected 0.0228 Next 0.1457 All 0.9956 :INFO : Bounds 0.567D-01 0.200D+00 0.686D+00 0.567D-01 :DIRM : MEMORY 8/8 RESCALE 3.879 RED 0.996 PRED 0.023 NEXT 0.146 :INFO : DMIXM and Projections 0.567D-01 0.146D+00 :DIRP : |BROYD|= 0.259D-02 |PRATT|= 0.223D-03 ANGLE= 33.0 DEGREES :DIRB : |BROYD|= 0.125D-01 |PRATT|= 0.890D-03 ANGLE= 24.6 DEGREES MSEC1 MIXING SCHEME WITH 0.057 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 6.6181472 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0448177 :CTO002: TOTAL CHARGE IN SPHERE 2 = 31.6461087 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 120.00000 120.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14812.659879 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 370.976 0.000 0.000 370.976 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 0.000 370.976 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 370.976000000 partial forces ------- FeSe.scf0 -------- --------- :ITE013: 13. ITERATION --------- :NATO : 2 INDEPENDEND AND 4 TOTAL ATOMS IN UNITCELL SUBSTANCE: FeSe LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.12881 7.12881 10.43450 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 530.28024 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 80 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.31328E+00 :EFG001: EFG = 0.41445 *10**21 V / m**2 V20 TOT/SRF= 0.35893 -0.05127 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.20723 0.00000 0.00000 -0.20723 0.00000 0.00000 0.00000 -0.20723 0.00000 0.00000 -0.20723 0.00000 0.00000 0.00000 0.41445 0.00000 0.00000 0.41445 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 Se VCOUL-ZERO = 0.13071E+00 :EFG002: EFG = -4.08969 *10**21 V / m**2 V20 TOT/SRF= -3.54177 0.01023 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 2.04484 0.00000 0.00000 2.04484 0.00000 0.00000 0.00000 2.04484 0.00000 0.00000 2.04484 0.00000 0.00000 0.00000 -4.08969 0.00000 0.00000 -4.08969 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 1787.760 0.000 0.000 1787.760 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.5501365E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.5501365E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4441025E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4441025E-03 :DEN : DENSITY INTEGRALS = -6223.955762 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.65955 0.65245 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.42744 -0.65955 -0.76789 v5,v5c,v5x 0.17318 0.65245 -0.47928 :VZERY:v0,v0c,v0x -0.69294 0.00000 -0.69294 v5,v5c,v5x -0.69294 0.00000 -0.69294 :VZERX:v0,v0c,v0x 0.07550 0.75348 -0.67798 v5,v5c,v5x 0.07550 0.75348 -0.67798 ------- FeSe.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5675 E(BOTTOM)= -3.605 E(TOP)= -3.530 LOCAL ORBITAL :E2_0001: E( 2)= 0.2350 E(BOTTOM)= -0.010 E(TOP)= 0.480 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Se :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= 0.3000 APW+lo :E2_0002: E( 2)= -3.1250 E(BOTTOM)= -3.160 E(TOP)= -3.090 LOCAL ORBITAL :E0_0002: E( 0)= -1.0100 E(BOTTOM)= -1.550 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 551LOs: 54 RKM= 7.99 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5715119 -3.5715119 -3.5630430 -3.5630430 -3.5593703 :EIG00006: -3.5574902 -3.1218921 -3.1218326 -3.1213777 -3.1213566 :EIG00011: -3.1209782 -3.1209782 -3.1209304 -3.1209304 -3.1202720 :EIG00016: -3.1202287 -0.6606769 -0.5692739 -0.0391706 0.0780222 :EIG00021: 0.0947356 0.0947356 0.1503597 0.1592872 0.1592872 :EIG00026: 0.2836774 0.2865741 0.3283474 0.3442102 0.3442102 :EIG00031: 0.3774085 0.4275589 0.5277367 0.5277367 0.5881794 :EIG00036: 0.7358525 0.7979938 0.8920901 0.8920901 0.9149824 :EIG00041: 1.2867423 1.3448675 1.3578087 1.3699832 1.3755166 :EIG00046: 1.3789815 1.3789815 1.4300565 1.4677980 1.4677980 :EIG00051: 1.5871049 1.5871049 1.6774335 1.7094426 1.8902878 :EIG00056: 1.9661208 ******************************************************** :KPT : NUMBER OF K-POINTS: 819 ------- FeSe.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00022: 22 0.082041 0.146828 2.00000000 :BAN00023: 23 0.100395 0.157676 2.00000000 :BAN00024: 24 0.121172 0.179264 2.00000000 :BAN00025: 25 0.156355 0.239857 2.00000000 :BAN00026: 26 0.201273 0.287471 2.00000000 :BAN00027: 27 0.222294 0.299992 2.00000000 :BAN00028: 28 0.224494 0.328347 2.00000000 :BAN00029: 29 0.268118 0.358159 1.92518350 :BAN00030: 30 0.268120 0.358159 1.86106837 :BAN00031: 31 0.305568 0.453815 0.11782909 :BAN00032: 32 0.305833 0.455050 0.09591904 :BAN00033: 33 0.392222 0.527737 0.00000000 :BAN00034: 34 0.392222 0.527737 0.00000000 :BAN00035: 35 0.588179 0.851672 0.00000000 :BAN00036: 36 0.695015 0.862287 0.00000000 :BAN00037: 37 0.771292 0.970630 0.00000000 Energy to separate low and high energystates: -0.08917 :NLDA : NUMBER OF ELECTRONS = 60.000 :FLDA : F E R M I - ENERGY = 0.82878 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 60.000 :FER : F E R M I - ENERGY = 0.42221 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.045648 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3851 6.4398 6.1765 0.0345 2.1286 4.3112 0.0000 1.3638 1.2251 1.2396 2.3479 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0624 -0.6213 6.0476 -3.5346 0.0564 -0.6157 0.0065 -0.7518 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3227 0.0522 0.3922 0.1026 6.1201 0.2522 0.0281 0.1455 :VZZ001: EFG INSIDE SPHERE 1 = 0.480653 UP TO R = 2.38000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.646476 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.4031 2.186910.0434 0.0107 0.7443 1.4427 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: 1.2991 -0.5904 0.0147 -0.6849 9.9819 -3.1211 0.0002 -2.7260 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.1040 0.0794 2.1722 0.0999 0.0615 0.2122 0.0105 0.2509 :VZZ002: EFG INSIDE SPHERE 2 = -4.167721 UP TO R = 2.11000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 60.000000 :SUM : SUM OF EIGENVALUES = -103.141710258 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.0122353595 = 26.1572760327 sum_i Sigma_oo(i)*n(i)/2= 81.811975432 *n/2= 81.804027686 :EORB -0.70438054178 ------- FeSe.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.460818604 Ry :2S 001: 2S -59.385842075 Ry :2PP001: 2P* -51.087911044 Ry :2P 001: 2P -50.170501408 Ry :3S 001: 3S -6.057692275 Ry 2.ATOM Se 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 1417.960 0.000 0.000 -1417.960 :1S 002: 1S -918.025132697 Ry :2S 002: 2S -117.290927154 Ry :2PP002: 2P* -105.138491117 Ry :2P 002: 2P -102.069113925 Ry :3S 002: 3S -14.904348747 Ry :3PP002: 3P* -10.749053123 Ry :3P 002: 3P -10.317506498 Ry ------- FeSe.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.824165 0.000000 14883.056979 14888.881144 :RTO002: 2 54.268786 0.000000 39112.289226 39166.558011 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 6.6157100 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0447146 :NTO002: TOTAL CHARGE IN SPHERE 2 = 31.6460789 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 120.00000 119.99730 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 6.6181472 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0448177 :OTO002: TOTAL CHARGE IN SPHERE 2 = 31.6461087 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 120.00000 120.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0001568 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000259 :DIS : CHARGE DISTANCE ( 0.0001568 for atom 1 spin 1) 0.0000913 :BIG check (qbig,qrms,qtot) 0.523D-04 0.795D-04 0.913D-04 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 8.77583 DISTAN 0.0000371 :CHARG: CLM CHARGE TOTAL 3.20594 DISTAN 0.0000332 :REDuction and DMIX in Broyd: 1.0998 0.2000 :INFO : Dynamic rescale 0.375D+01 :INFO : Number of Memory Steps 8 Skipping 488 :INFO : Reduction 0.1751 Expected 0.1457 Next 0.9922 All 0.1355 :INFO : Bounds 0.113D+00 0.200D+00 0.101D+00 0.101D+00 :DIRM : MEMORY 8/8 RESCALE 3.750 RED 0.175 PRED 0.146 NEXT 0.992 :INFO : DMIXM and Projections 0.101D+00 0.992D+00 :DIRP : |BROYD|= 0.952D-04 |PRATT|= 0.808D-04 ANGLE= 13.3 DEGREES :DIRB : |BROYD|= 0.240D-03 |PRATT|= 0.214D-03 ANGLE= 16.2 DEGREES MSEC1 MIXING SCHEME WITH 0.101 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 6.6181759 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0448064 :CTO002: TOTAL CHARGE IN SPHERE 2 = 31.6461057 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 120.00000 120.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14812.659695 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 369.800 0.000 0.000 369.800 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 0.000 369.800 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 369.800000000 partial forces